KEGG   COMPOUND: C17084Help
Entry
C17084                      Compound                               

Name
6,6'-Dibromoindigotin;
6,6'-Dibromoindigo;
Tyrian purple
Formula
C16H8Br2N2O2
Exact mass
417.8953
Mol weight
420.0549
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 19201-53-7
PubChem: 96023559
ChEBI: 80914
NIKKAJI: J16.376G
LinkDB All DBs
KCF data Show

ATOM        22
            1   C8y C    12.1800  -18.0600
            2   C8x C    12.1800  -19.4600
            3   C8x C    13.3924  -20.1600
            4   C8y C    14.6049  -19.4600
            5   C8y C    14.6049  -18.0600
            6   C8x C    13.3924  -17.3600
            7   C5x C    15.9364  -19.8926
            8   C2y C    16.7593  -18.7600
            9   N1x N    15.9364  -17.6274
            10  C2y C    18.1300  -18.7600
            11  N1x N    18.9529  -19.8926
            12  C8y C    20.2844  -19.4600
            13  C8y C    20.2844  -18.0600
            14  C5x C    18.9529  -17.6274
            15  C8x C    21.4968  -20.1600
            16  C8y C    22.7093  -19.4600
            17  C8x C    22.7093  -18.0600
            18  C8x C    21.4968  -17.3600
            19  O5x O    18.5258  -16.3123
            20  O5x O    16.3676  -21.2194
            21  X   Br   10.9676  -17.3600
            22  X   Br   23.8996  -20.1475
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22   14  19 2
            23    7  20 2
            24    1  21 1
            25   16  22 1

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