KEGG   COMPOUND: C13746Help
Entry
C13746                      Compound                               

Name
Reactive blue 2
Formula
C29H20ClN7O11S3
Exact mass
773.0071
Mol weight
774.1574
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 12236-82-7
PubChem: 586335
ChEBI: 34946
ChEMBL: CHEMBL1160031
NIKKAJI: J306.568E
KCF data Show

ATOM        51
            1   C8x C    11.0786  -14.2143
            2   C8x C    11.0786  -15.6078
            3   C8x C    12.2631  -16.3046
            4   C8x C    12.2631  -13.5176
            5   C8y C    13.4476  -14.2143
            6   C8y C    13.4476  -15.6078
            7   C5x C    14.7017  -16.3046
            8   C5x C    14.7017  -13.5176
            9   C8y C    15.8862  -14.2143
            10  C8y C    15.8862  -15.6078
            11  C8y C    17.0707  -16.3046
            12  C8x C    18.3248  -15.6078
            13  C8y C    18.3248  -14.2143
            14  C8y C    17.1403  -13.5176
            15  N1b N    17.0707  -17.6981
            16  C8y C    18.2551  -18.3948
            17  C8x C    18.2548  -19.7883
            18  C8y C    19.5093  -20.4851
            19  C8y C    20.6938  -19.7883
            20  C8x C    20.6938  -18.3948
            21  C8x C    19.5093  -17.6981
            22  N1b N    21.8782  -20.4851
            23  C8y C    23.0627  -19.8580
            24  N5x N    24.3169  -20.5547
            25  C8y C    25.5013  -19.8580
            26  N5x N    25.5013  -18.4645
            27  C8y C    24.3169  -17.7677
            28  N5x N    23.0627  -18.4645
            29  N1b N    26.6858  -20.5547
            30  C8y C    27.9400  -19.8580
            31  C8x C    29.1244  -20.6244
            32  C8x C    30.3089  -19.9277
            33  C8x C    30.3089  -18.5342
            34  C8y C    29.1244  -17.7677
            35  C8x C    27.9400  -18.4645
            36  X   Cl   24.3169  -16.3743
            37  O5x O    14.7017  -12.1241
            38  O5x O    14.7017  -17.6981
            39  N1a N    17.1403  -12.1241
            40  S4a S    19.5093  -13.5176
            41  O1d O    19.5093  -14.9808
            42  O1d O    19.5093  -12.1241
            43  O1d O    20.9028  -13.5176
            44  S4a S    19.5093  -21.8786
            45  O1d O    18.1158  -21.8786
            46  O1d O    20.9725  -21.8786
            47  O1d O    19.5093  -23.4114
            48  S4a S    29.1244  -16.3743
            49  O1d O    30.6573  -16.3743
            50  O1d O    27.7309  -16.3743
            51  O1d O    29.1244  -14.9808
BOND        56
            1     3   6 2
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    23  24 2
            6    24  25 1
            7    25  26 2
            8    26  27 1
            9    27  28 2
            10   28  23 1
            11   12  13 1
            12   25  29 1
            13   13  14 2
            14   29  30 1
            15   14   9 1
            16    5   6 1
            17   11  15 1
            18    6   7 1
            19   15  16 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26    7  10 1
            27   27  36 1
            28    9   8 1
            29    8  37 2
            30    8   5 1
            31    7  38 2
            32    5   4 2
            33   14  39 1
            34    4   1 1
            35   13  40 1
            36   16  17 2
            37   40  41 2
            38   17  18 1
            39   40  42 2
            40   18  19 2
            41   40  43 1
            42   19  20 1
            43   18  44 1
            44   20  21 2
            45   44  45 2
            46   21  16 1
            47   44  46 2
            48   44  47 1
            49   19  22 1
            50   34  48 1
            51    1   2 2
            52   48  49 2
            53   22  23 1
            54   48  50 2
            55    2   3 1
            56   48  51 1

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