KEGG   DRUG: Terlipressin
Entry
D06672                      Drug                                   
Name
Terlipressin (USAN/INN);
Lucassin (TN)
Formula
C52H74N16O15S2
Exact mass
1226.4961
Mol weight
1227.3722
Structure
Simcomp
Class
Cardiovascular agent
 DG01952  Vasopressin analog
Remark
ATC code: H01BA04
Chemical structure group: DG00498
Efficacy
Antidiuretic, Vasoconstrictor, Arginine vasopressin receptor agonist
Comment
Arg-vasopressin [CPD:C13662] derivative
Target
AVPR1 [HSA:552 553] [KO:K04226 K04227]
AVPR2 [HSA:554] [KO:K04228]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04962  Vasopressin-regulated water reabsorption
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
   H01B POSTERIOR PITUITARY LOBE HORMONES
    H01BA Vasopressin and analogues
     H01BA04 Terlipressin
      D06672  Terlipressin (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01952  Vasopressin analog
   DG00498  Terlipressin
    D06672  Terlipressin
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Vasopressin
    AVPR1
     D06672  Terlipressin (USAN/INN)
    AVPR2
     D06672  Terlipressin (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01952  Vasopressin analog
   DG00498  Terlipressin
Other DBs
CAS: 14636-12-5
PubChem: 47208323
LigandBox: D06672
NIKKAJI: J363.875H J55.735H
KCF data

ATOM        85
            1   N1y N    10.9837  -20.7157
            2   C1y C    11.4037  -21.9055
            3   C5a C    10.9837  -18.8261
            4   C1x C     9.7240  -20.7157
            5   C1x C    10.3538  -22.7454
            6   C1y C    12.0335  -18.1962
            7   O5a O     9.7940  -18.1962
            8   C1x C     9.3040  -21.9755
            9   N1x N    12.0335  -16.8664
            10  C1x C    13.1533  -18.8261
            11  C5x C    13.1533  -16.3065
            12  S3x S    14.2031  -18.1962
            13  C1y C    13.1533  -15.0468
            14  O5x O    14.2031  -16.8664
            15  S3x S    15.3229  -18.8261
            16  N1x N    12.0335  -14.4169
            17  C1b C    14.2031  -14.4169
            18  C1x C    16.3727  -18.1962
            19  C5x C    12.0335  -12.6672
            20  C5a C    15.3229  -15.0468
            21  C1y C    17.5625  -18.8261
            22  C1y C    13.9932  -11.6174
            23  O5x O    10.9837  -12.0373
            24  N1a N    16.3727  -14.4169
            25  O5a O    15.3229  -16.3065
            26  C5x C    18.6123  -18.1962
            27  N1b N    17.5625  -20.8557
            28  N1x N    15.7428  -12.6672
            29  C1b C    13.9932  -10.0077
            30  N1x N    19.7321  -18.8261
            31  O5x O    18.6123  -16.8664
            32  C5x C    17.5625  -11.6174
            33  C1b C    12.9434   -9.3078
            34  C1y C    20.8519  -18.1962
            35  C1y C    19.8021  -12.6672
            36  O5x O    17.5625  -10.2877
            37  C1b C    21.9717  -18.8261
            38  C5x C    20.8519  -16.8664
            39  C1b C    20.9919  -11.6874
            40  N1x N    19.8021  -15.8866
            41  C8y C    23.0215  -18.1962
            42  O5x O    21.9717  -16.3065
            43  C8y C    22.1817  -12.3173
            44  C8x C    24.1413  -18.7561
            45  C8x C    23.0215  -16.8664
            46  C8x C    22.1817  -13.5771
            47  C8x C    23.2315  -11.6174
            48  C8x C    25.2611  -18.1962
            49  C8x C    24.1413  -16.3065
            50  C8x C    23.2315  -14.2069
            51  C8x C    24.3513  -12.3173
            52  C8y C    25.2611  -16.8664
            53  C8x C    24.3513  -13.5771
            54  O1a O    26.3809  -16.3065
            55  C5a C    18.6823  -21.5556
            56  C1b C    19.8721  -20.8557
            57  N1b N    20.9919  -21.5556
            58  C5a C    22.1817  -20.8557
            59  C1b C    23.3014  -21.5556
            60  N1b N    24.4912  -20.8557
            61  C5a C    25.6110  -21.5556
            62  C1b C    26.7308  -20.8557
            63  N1a N    27.9206  -21.5556
            64  O5a O    25.6110  -22.9553
            65  C5a C    12.6634  -22.3254
            66  O5a O    13.6432  -21.3456
            67  N1b N    12.6634  -23.6552
            68  C1c C    13.8532  -24.3551
            69  C1b C    15.0430  -23.7252
            70  C1b C    16.1628  -24.4250
            71  C1b C    17.4225  -23.7252
            72  C1b C    18.5423  -24.4950
            73  N1a N    19.7321  -23.7952
            74  C5a C    13.8532  -25.6848
            75  O5a O    12.5934  -26.3847
            76  N1b N    14.9730  -26.3847
            77  C1b C    16.1628  -25.7548
            78  C5a C    17.3526  -26.4547
            79  N1a N    18.5423  -25.7548
            80  O5a O    17.3526  -27.7844
            81  O5a O    18.6823  -22.9553
            82  O5a O    22.1817  -19.5260
            83  C5a C    11.6836   -9.9377
            84  N1a N    10.4938   -9.2379
            85  O5a O    11.6836  -11.3375
BOND        88
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Up
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   22  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   32  35 1
            35   32  36 2
            36   34  37 1 #Down
            37   34  38 1
            38   35  39 1 #Down
            39   35  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 2
            44   41  45 1
            45   43  46 2
            46   43  47 1
            47   44  48 1
            48   45  49 2
            49   46  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 2
            53   52  54 1
            54    5   8 1
            55   38  40 1
            56   49  52 1
            57   51  53 1
            58   27  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   61  64 2
            68    2  65 1 #Down
            69   65  66 2
            70   65  67 1
            71   67  68 1
            72   68  69 1 #Up
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   68  74 1
            78   74  75 2
            79   74  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   78  80 2
            84   55  81 2
            85   58  82 2
            86   33  83 1
            87   83  84 1
            88   83  85 2

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