KEGG   COMPOUND: C12049Help
Entry
C12049                      Compound                               

Name
Neocarzinostatin chromophore
Formula
C35H33NO12
Exact mass
659.2003
Mol weight
659.636
Structure
Mol fileKCF fileDB search
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
Other DBs
CAS: 81604-85-5
PubChem: 14204
ChEBI: 29655
PDB-CCD: CHR[PDBj]
NIKKAJI: J1.527.685A
KCF data Show

ATOM        48
            1   C1x C    32.3287  -14.7672
            2   O7x O    32.7694  -13.4575
            3   C7x C    31.6454  -12.6377
            4   O7x O    30.5291  -13.4575
            5   C1y C    30.9549  -14.7672
            6   C2y C    26.5639  -16.4739
            7   C2y C    27.0048  -15.1642
            8   C2x C    25.8807  -14.3443
            9   C1y C    24.7644  -15.1642
            10  C1y C    25.1902  -16.4739
            11  C0  C    29.4577  -15.8386
            12  C0  C    28.1942  -15.4945
            13  C0  C    29.4596  -17.8279
            14  C0  C    28.2742  -17.8492
            15  C2x C    27.0232  -17.8471
            16  C1z C    30.7939  -16.1972
            17  C1y C    30.7831  -17.5422
            18  O2x O    31.9541  -16.8717
            19  O6a O    31.6429  -11.1985
            20  O7a O    23.3480  -14.7230
            21  C7a C    23.3802  -13.2828
            22  C8y C    22.1254  -12.5757
            23  C8y C    22.1122  -11.1366
            24  C8x C    20.8589  -10.4296
            25  C8x C    19.6212  -11.1616
            26  C8y C    19.6342  -12.6007
            27  C8y C    20.8877  -13.3077
            28  O6a O    24.6193  -12.5507
            29  O1a O    23.3515  -10.4046
            30  C8y C    18.3952  -13.3327
            31  C8x C    18.4330  -14.7717
            32  C8x C    20.8322  -14.7468
            33  C8y C    19.6630  -15.4787
            34  O2a O    19.7008  -16.9179
            35  C1a C    17.1419  -12.6256
            36  C1a C    20.9310  -17.6248
            37  O2a O    24.3446  -17.6381
            38  C1y C    24.3479  -19.0572
            39  C1y C    23.1395  -19.7587
            40  C1y C    23.1428  -21.1560
            41  C1y C    24.3546  -21.8519
            42  C1y C    25.5631  -21.1504
            43  O2x O    25.5597  -19.7530
            44  N1b N    21.9245  -19.0611
            45  C1a C    20.7188  -19.7611
            46  O1a O    24.3579  -23.2492
            47  O1a O    21.9312  -21.8595
            48  C1a C    26.7730  -21.8450
BOND        54
            1    22  23 2
            2    22  27 1
            3    12   7 1
            4    23  24 1
            5    17  13 1
            6    24  25 2
            7    13  14 3
            8    25  26 1
            9     6  15 2
            10   26  27 2
            11   15  14 1
            12   21  28 2
            13    6   7 1
            14   23  29 1
            15    7   8 2
            16   26  30 1
            17    8   9 1
            18   30  31 2
            19   10   6 1
            20   27  32 1
            21    9  10 1
            22   32  33 2
            23   31  33 1
            24    5   1 1
            25   33  34 1
            26    5   4 1 #Down
            27   30  35 1
            28   16  17 1
            29   34  36 1
            30   16  18 1 #Down
            31   17  18 1 #Down
            32   16   5 1
            33    1   2 1
            34    3  19 2
            35    2   3 1
            36    9  20 1 #Down
            37    3   4 1
            38   20  21 1
            39   16  11 1
            40   21  22 1
            41   11  12 3
            42   10  37 1 #Up
            43   38  37 1 #Up
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   39  44 1 #Up
            51   44  45 1
            52   41  46 1 #Down
            53   40  47 1 #Down
            54   42  48 1 #Down

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