KEGG   COMPOUND: C13523Help
Entry
C13523            Peptide   Compound                               

Name
Secretin;
Vitrum
Formula
C128H216N44O38(R1)(R2)
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
His Ser Asp Gly Thr Phe Thr Ser Glu Leu Ser Arg Leu Arg Glu Gly
Ala Arg Leu Gln Arg Leu Leu Gln Gly Leu Val-NH2
  Organism
Human [HSA:6343] [UP:SCTR_HUMAN]
Remark
Same as: 
Comment
Secretin (human) (CAS: 108153-74-8) (R1 = -H, R2 = -CH2COOH)
Secretin (porcine) (CAS: 17034-35-4) (R1 = -CH2OH, R2 = -COOH)
Pathway
Neuroactive ligand-receptor interaction
Pancreatic secretion
Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Peptide hormones
   Secretin
    C13523  Secretin
Bioactive peptides [BR:br08005]
 Non-endocrine glands secretion peptides
  Gut peptide
   C13523  Secretin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CK Tests for pancreatic function
     V04CK01 Secretin
      D02021  Secretin (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Secretin receptor family
   Secretin
    secretin receptor
     Secretin
      D02021  Secretin (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
1393-25-5
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        212
            1   C1c C     5.1495   -8.6851
            2   C5a C     6.3565   -9.3839
            3   N1b N     7.5696   -8.6847
            4   N5x N     7.5692   -7.2870
            5   C8y C     6.3551   -6.5884
            6   C1b C     5.1490   -7.2875
            7   C8x C     8.6055   -6.3516
            8   C8x C     8.0386   -5.1199
            9   N4x N     6.6471   -5.2247
            10  N1a N     3.9361   -9.3845
            11  O5a O     6.3568  -10.7917
            12  C1c C     8.7796   -9.3869
            13  C1b C     8.7786  -10.7917
            14  O1a O     9.9917  -11.4915
            15  N1b N    11.2064   -9.3957
            16  C5a C     9.9935   -8.6888
            17  O5a O     9.9947   -7.2901
            18  C1c C    12.4172   -8.6883
            19  C5a C    13.6365   -9.3987
            20  N1b N    14.8511   -8.7005
            21  O6a O    14.8521   -7.2948
            22  C6a C    13.6328   -6.5916
            23  C1b C    12.4182   -7.2897
            24  O6a O    13.6336   -5.2108
            25  O5a O    13.6355  -10.8078
            26  C1b C    16.0755   -9.4067
            27  C5a C    17.2823   -8.7084
            28  N1b N    18.4978   -9.4096
            29  C1c C    19.7071   -8.7099
            30  O5a O    17.2833   -7.3097
            31  C5a C    20.9211   -9.4102
            32  N1b N    22.1364   -8.7115
            33  C1a C    20.9233   -6.2619
            34  C1c C    19.7080   -6.9605
            35  O5a O    20.9202  -10.8115
            36  O1a O    18.5047   -6.2624
            37  C1c C    23.3498   -9.4155
            38  C1b C    23.3488  -10.8117
            39  C8y C    24.5634  -11.5121
            40  C8x C    25.7788  -10.8132
            41  N1b N    25.7797   -9.4170
            42  C5a C    24.5652   -8.7164
            43  C8x C    24.5625  -12.9117
            44  C8x C    25.7770  -13.6123
            45  C8x C    26.9851  -12.9132
            46  C8x C    26.9931  -11.5136
            47  O5a O    24.5661   -7.3129
            48  C1c C    27.0005   -8.7147
            49  C5a C    28.2068   -9.4145
            50  N1b N    29.4221   -8.7155
            51  C1a C    28.2099   -6.1962
            52  C1c C    27.0015   -6.8951
            53  O1a O    25.7879   -6.1953
            54  O5a O    28.2058  -10.8137
            55  C1c C    30.6409   -9.4185
            56  C1b C    30.6398  -10.8137
            57  O1a O    31.8474  -11.5143
            58  N1b N    33.0639   -9.4200
            59  C5a C    31.8493   -8.7194
            60  O5a O    31.8501   -7.3143
            61  C1c C    34.2854   -8.7175
            62  C5a C    35.4904   -9.4167
            63  N1b N    36.7058   -8.7177
            64  C1b C    35.4948   -6.6189
            65  C1b C    34.2863   -7.3178
            66  O5a O    35.4896  -10.8150
            67  C6a C    35.4961   -5.2156
            68  O6a O    36.7119   -4.5168
            69  O6a O    34.2888   -4.5144
            70  C1c C    37.9242   -9.4204
            71  C1b C    37.9232  -10.8149
            72  C1c C    39.1308  -11.5155
            73  C1a C    40.3466  -10.8166
            74  N1b N    40.3475   -9.4221
            75  C5a C    39.1329   -8.7213
            76  C1a C    39.1300  -12.9146
            77  O5a O    39.1335   -7.3154
            78  C1c C    41.5709   -8.7186
            79  C5a C    42.7762   -9.4180
            80  O1a O    42.7804   -6.6197
            81  C1b C    41.5717   -7.3188
            82  N1b N    44.0601  -11.5874
            83  C5a C    45.2060  -10.8184
            84  C1c C    45.2069   -9.4197
            85  N1b N    43.9920   -8.7187
            86  O5a O    42.7751  -10.8166
            87  O5a O    46.4196  -11.5226
            88  C1b C    46.4230   -8.7162
            89  C1b C    46.4239   -7.3168
            90  C1b C    47.6432   -6.6155
            91  N1b N    47.6440   -5.2183
            92  C2c C    46.4303   -4.5180
            93  N1a N    45.2211   -5.2176
            94  N2a N    46.4313   -3.1178
            95  C1c C    44.0040  -12.9186
            96  C5a C    42.8027  -13.6307
            97  N1b N    42.7670  -15.0308
            98  C1a C    43.9894  -15.7188
            99  C1c C    45.1907  -15.0066
            100 C1b C    45.2265  -13.6066
            101 C1a C    46.4032  -15.6893
            102 O5a O    41.5769  -12.9162
            103 C1c C    41.5638  -15.6953
            104 C1b C    40.3601  -14.9750
            105 C1b C    39.1447  -15.6750
            106 C1b C    37.9363  -14.9750
            107 N1b N    36.7209  -15.6750
            108 C2c C    35.5058  -14.9750
            109 N1a N    34.2974  -15.6750
            110 C5a C    41.5810  -17.0744
            111 O5a O    42.8435  -17.7572
            112 N1b N    40.4195  -17.7919
            113 C1c C    40.3840  -19.2070
            114 N2a N    35.5058  -13.5599
            115 C5a C    39.1831  -19.9186
            116 N1b N    39.1968  -21.3250
            117 Z   R#   41.5496  -21.2940
            118 C1b C    41.6057  -19.8946
            119 O5a O    37.9565  -19.2349
            120 C1c C    37.9658  -22.0102
            121 C5a C    36.7652  -21.2978
            122 N1b N    35.5430  -21.9852
            123 Z   R#   37.9514  -23.4167
            124 O5a O    36.7796  -19.9124
            125 C1c C    34.3284  -21.2695
            126 C5a C    33.1200  -21.9693
            127 O5a O    33.1185  -23.3690
            128 C1a C    34.2651  -19.8698
            129 N1b N    31.9022  -21.2685
            130 C1c C    30.6873  -21.9683
            131 C5a C    29.4791  -21.2685
            132 N1b N    28.2625  -21.9693
            133 C1c C    27.0462  -21.2688
            134 O5a O    29.4791  -19.8693
            135 C1b C    30.6873  -23.3689
            136 C1b C    29.4779  -24.0690
            137 C1b C    29.4772  -25.4687
            138 N1b N    28.2625  -26.1677
            139 C2c C    27.0477  -25.4674
            140 N1a N    25.8376  -26.1678
            141 N2a N    27.0482  -24.0690
            142 C1b C    27.0462  -19.8698
            143 C1c C    25.8383  -19.1702
            144 C1a C    24.6232  -19.8698
            145 N1b N    24.6232  -21.2688
            146 C5a C    25.8383  -21.9688
            147 O5a O    25.8383  -23.3690
            148 C1a C    25.8383  -17.7701
            149 C1c C    23.4054  -21.9695
            150 C5a C    22.1976  -21.2690
            151 N1b N    20.9823  -21.9683
            152 C1b C    22.1964  -24.0685
            153 C1b C    23.4049  -23.3690
            154 O5a O    22.1982  -19.8703
            155 C5a C    22.1967  -25.4692
            156 O5a O    23.4052  -26.1687
            157 N1a N    20.9819  -26.1694
            158 C1c C    19.7670  -21.2677
            159 C5a C    18.5561  -21.9685
            160 C1b C    19.7678  -19.8703
            161 N1b N    17.3418  -21.2682
            162 C1c C    16.1244  -21.9688
            163 C1b C    20.9811  -19.1720
            164 C1b C    20.9811  -17.7708
            165 N1b N    22.1964  -17.0708
            166 C2c C    22.1970  -15.6638
            167 N2a N    23.4054  -14.9645
            168 N1a N    20.9821  -14.9635
            169 O5a O    18.5554  -23.3697
            170 C5a C    14.9170  -21.2685
            171 N1b N    13.7016  -21.9680
            172 C1a C    13.7009  -23.3677
            173 C1c C    14.9153  -24.0680
            174 C1b C    16.1237  -23.3684
            175 C1a C    14.9148  -25.4694
            176 O5a O    14.9177  -19.8705
            177 C1c C    12.4860  -21.2672
            178 C1b C    12.4866  -19.8705
            179 C1c C    11.2788  -19.1700
            180 C1a C    10.0634  -19.8693
            181 O5a O    10.0628  -21.2661
            182 C5a C    11.2776  -21.9664
            183 C1a C    11.2795  -17.7704
            184 N1b N    11.2746  -23.3695
            185 C1c C    10.0578  -24.0668
            186 C1b C     8.8460  -23.3652
            187 C5a C    10.0546  -25.4692
            188 C1b C     8.8427  -21.9698
            189 C5a C     7.6328  -21.2729
            190 N1a N     6.4214  -21.9745
            191 O5a O     7.6292  -19.8698
            192 O5a O     8.8410  -26.1646
            193 N1b N    11.2709  -26.1732
            194 C1b C    11.2744  -27.5684
            195 C5a C    12.4841  -28.2652
            196 N1b N    13.6955  -27.5635
            197 C1c C    14.9172  -28.2631
            198 C1b C    14.9209  -29.6679
            199 C1c C    16.1308  -30.3648
            200 C1a C    17.3440  -29.6619
            201 N1b N    17.3405  -28.2570
            202 C5a C    16.1237  -27.5601
            203 O5a O    12.4877  -29.6679
            204 O5a O    16.1201  -26.1687
            205 C1a C    16.1242  -31.7680
            206 C1c C    18.5414  -27.5571
            207 C5a C    19.7687  -28.2599
            208 C1c C    18.5380  -25.4690
            209 C1a C    17.3364  -24.7767
            210 C1a C    19.7596  -24.7613
            211 O5a O    20.9755  -27.5610
            212 N1a N    19.7724  -29.6683
BOND        213
            1     1   2 1
            2     2   3 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    1  10 1
            11    2  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   15  16 1
            16   12  16 1
            17   16  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 2
            22   22  23 1
            23   18  23 1
            24   22  24 1
            25   19  25 2
            26   20  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   29  31 1
            32   31  32 1
            33   33  34 1
            34   29  34 1
            35   31  35 2
            36   34  36 1
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   41  42 1
            42   37  42 1
            43   39  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   40  46 2
            48   42  47 2
            49   41  48 1
            50   48  49 1
            51   49  50 1
            52   51  52 1
            53   48  52 1
            54   52  53 1
            55   49  54 2
            56   50  55 1
            57   55  56 1
            58   56  57 1
            59   58  59 1
            60   55  59 1
            61   59  60 2
            62   58  61 1
            63   61  62 1
            64   62  63 1
            65   64  65 1
            66   61  65 1
            67   62  66 2
            68   64  67 1
            69   67  68 2
            70   67  69 1
            71   63  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   74  75 1
            76   70  75 1
            77   72  76 1
            78   75  77 2
            79   74  78 1
            80   78  79 1
            81   80  81 1
            82   78  81 1
            83   82  83 1
            84   83  84 1
            85   84  85 1
            86   79  85 1
            87   79  86 2
            88   83  87 2
            89   84  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   91  92 1
            94   92  93 1
            95   92  94 2
            96   82  95 1
            97   95  96 1
            98   96  97 1
            99   98  99 1
            100  99 100 1
            101  95 100 1
            102  99 101 1
            103  96 102 2
            104  97 103 1
            105 103 104 1
            106 104 105 1
            107 105 106 1
            108 106 107 1
            109 107 108 1
            110 108 109 1
            111 103 110 1
            112 110 111 2
            113 110 112 1
            114 112 113 1
            115 108 114 2
            116 113 115 1
            117 115 116 1
            118 117 118 1
            119 113 118 1
            120 115 119 2
            121 116 120 1
            122 120 121 1
            123 121 122 1
            124 120 123 1
            125 121 124 2
            126 122 125 1
            127 125 126 1
            128 126 127 2
            129 125 128 1
            130 126 129 1
            131 129 130 1
            132 130 131 1
            133 131 132 1
            134 132 133 1
            135 131 134 2
            136 130 135 1
            137 135 136 1
            138 136 137 1
            139 137 138 1
            140 138 139 1
            141 139 140 1
            142 139 141 2
            143 133 142 1
            144 142 143 1
            145 143 144 1
            146 145 146 1
            147 133 146 1
            148 146 147 2
            149 143 148 1
            150 145 149 1
            151 149 150 1
            152 150 151 1
            153 152 153 1
            154 149 153 1
            155 150 154 2
            156 152 155 1
            157 155 156 2
            158 155 157 1
            159 151 158 1
            160 158 159 1
            161 158 160 1
            162 159 161 1
            163 161 162 1
            164 160 163 1
            165 163 164 1
            166 164 165 1
            167 165 166 1
            168 166 167 2
            169 166 168 1
            170 159 169 2
            171 162 170 1
            172 170 171 1
            173 172 173 1
            174 173 174 1
            175 162 174 1
            176 173 175 1
            177 170 176 2
            178 171 177 1
            179 177 178 1
            180 178 179 1
            181 179 180 1
            182 181 182 2
            183 177 182 1
            184 179 183 1
            185 182 184 1
            186 184 185 1
            187 185 186 1
            188 185 187 1
            189 186 188 1
            190 188 189 1
            191 189 190 1
            192 189 191 2
            193 187 192 2
            194 187 193 1
            195 193 194 1
            196 194 195 1
            197 195 196 1
            198 196 197 1
            199 197 198 1
            200 198 199 1
            201 199 200 1
            202 201 202 1
            203 197 202 1
            204 195 203 2
            205 202 204 2
            206 199 205 1
            207 201 206 1
            208 206 207 1
            209 206 208 1
            210 208 209 1
            211 208 210 1
            212 207 211 2
            213 207 212 1

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