KEGG   COMPOUND: C05086Help
Entry
C05086            NRP       Compound                               
Name
Cyclosporin A;
Ciclosporin;
Cyclosporine
Formula
C62H111N11O12
Exact mass
1201.8414
Mol weight
1202.6112
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 D-Ala  1 Leu  2 Leu  3 Val  4 Thr  5 Abu  6 Sar  7 Leu  8 Val
9 Leu  10 Ala  (Cyclization: 0-10)
  Gene
0-10 simA [UP:Q09164]
  Organism
Tolypocladium inflatum
Remark
Same as: 
Comment
1, 2, 7 and 9 Leu are modified by N-methyl. (i.e. N-Mehtyl-L-leucine)
3 Val is modified by N-methyl. (i.e. N-Methyl-L-valine)
4 Thr is modified by (4R)-4-[(E)-butenyl]-4,N-dimethyl. (i.e. (4R)-4-[(E)-Butenyl]-4,N-dimethyl-L-threonine)
Source: Cylindrocarpon lucidum [TAX:301100], Tolypocladium inflatum [TAX:29910]
IARC Group 1
Cancer site: skin (malignant neoplasms except melanoma), leukaemia and/or lymphoma, multiple sites (unspecified)
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK14 Non-ribosomal peptide/polyketide hybrids
   C05086  Cyclosporin A
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C05086  Cyclosporin A
BRITE hierarchy
Other DBs
CAS: 
59865-13-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        85
            1   C1c C    28.1636  -13.0743
            2   N1c N    27.0718  -13.7058
            3   C5a C    29.2552  -13.7058
            4   C1c C    28.1636  -11.8170
            5   C5a C    25.9801  -13.0743
            6   C1a C    27.0718  -14.9631
            7   N1b N    30.3469  -13.0743
            8   O5a O    29.2552  -14.9631
            9   C1c C    29.2552  -11.1853
            10  O1a O    27.0718  -11.1853
            11  C1c C    24.8884  -13.7058
            12  O5a O    25.9801  -11.8170
            13  C1c C    31.4386  -13.7058
            14  C1a C    30.3469  -11.8170
            15  N1c N    23.7969  -13.0743
            16  C1c C    24.9524  -15.3994
            17  C5a C    32.5303  -13.0743
            18  C1b C    31.4386  -14.9631
            19  C5a C    22.7052  -13.7058
            20  C1a C    23.7969  -11.8170
            21  C1a C    23.8607  -16.0311
            22  C1a C    26.0440  -16.0311
            23  N1c N    33.6219  -13.7058
            24  O5a O    32.5303  -11.8170
            25  C1c C    21.6136  -13.0743
            26  O5a O    22.7052  -14.9631
            27  C1b C    33.6219  -14.9631
            28  C1a C    34.7137  -13.0743
            29  N1c N    20.5219  -13.7058
            30  C1b C    21.6136  -11.8170
            31  C5a C    34.7137  -15.5949
            32  C5a C    20.5219  -17.2432
            33  C1a C    19.2584  -13.7058
            34  C1c C    20.5219  -11.1853
            35  N1c N    34.7075  -17.3553
            36  O5a O    35.8054  -14.9631
            37  C1c C    19.4302  -19.0650
            38  C1a C    20.5219   -9.9220
            39  C1a C    19.4302  -11.8170
            40  C1c C    34.7137  -20.3222
            41  C1a C    35.9525  -17.3577
            42  N1c N    19.4302  -20.3222
            43  C1b C    18.3385  -18.4332
            44  C5a C    33.6219  -20.9540
            45  C1b C    35.8054  -20.9540
            46  C5a C    20.5219  -20.9540
            47  C1a C    18.3385  -20.9540
            48  C1c C    17.2468  -19.0650
            49  N1b N    32.5303  -20.3222
            50  O5a O    33.6219  -22.2113
            51  C1c C    36.8971  -20.3222
            52  C1c C    21.6136  -20.3222
            53  O5a O    20.5219  -22.2113
            54  C1a C    16.1552  -18.4332
            55  C1c C    31.4386  -20.9540
            56  C1a C    37.9888  -20.9540
            57  C1a C    36.8971  -19.0650
            58  N1b N    22.7052  -20.9540
            59  C1a C    21.6136  -19.1350
            60  C5a C    30.3469  -20.3222
            61  C1c C    31.4631  -22.5913
            62  C5a C    23.7969  -20.3222
            63  N1c N    29.2552  -20.9540
            64  O5a O    30.3469  -19.0650
            65  C1a C    30.2978  -23.5543
            66  C1a C    32.5731  -23.4562
            67  C1c C    24.8884  -20.9540
            68  O5a O    23.7969  -19.0650
            69  C1c C    28.1636  -20.3222
            70  C1a C    29.2552  -22.2113
            71  N1b N    25.9801  -20.3222
            72  C1a C    24.8884  -22.2113
            73  C5a C    27.0718  -20.9540
            74  C1b C    28.1636  -17.9639
            75  O5a O    27.0718  -22.2113
            76  C1c C    29.2552  -17.3321
            77  C1a C    29.2492  -16.0688
            78  C1a C    30.3469  -17.9578
            79  C1a C    32.6521  -15.6629
            80  C1a C    17.2463  -20.4398
            81  O5a O    21.7154  -17.9320
            82  C1b C    29.2552   -9.8000
            83  C2b C    30.4713   -9.0980
            84  C2b C    31.6685   -9.7894
            85  C1a C    32.8550   -9.1044
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1

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