KEGG   COMPOUND: C14126Help
Entry
C14126                      Compound                               

Name
Ro 61-8048
Formula
C17H15N3O6S2
Exact mass
421.0402
Mol weight
421.4475
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 199666-03-0
PubChem: 7846940
ChEBI: 34953
ChEMBL: CHEMBL134915
PDB-CCD: 7ZR[PDBj]
NIKKAJI: J925.582F
KCF data Show

ATOM        28
            1   C8y C    27.9217  -20.2409
            2   N1b N    29.3229  -20.2409
            3   S2x S    27.0810  -19.1199
            4   C8x C    25.7732  -19.5403
            5   C8y C    25.7732  -20.9414
            6   N5x N    27.0810  -21.3618
            7   S4a S    30.0235  -19.0265
            8   C8y C    31.4247  -19.0265
            9   C8x C    32.1253  -20.2409
            10  C8x C    33.5264  -20.2409
            11  C8y C    34.2270  -19.0265
            12  C8y C    33.5264  -17.8121
            13  C8x C    32.1253  -17.8121
            14  O3c O    30.3971  -17.6720
            15  O3c O    28.6689  -18.6528
            16  O2a O    34.2270  -16.5978
            17  C1a C    33.5264  -15.3835
            18  O2a O    35.6282  -19.0265
            19  C1a C    36.3288  -20.2409
            20  C8y C    22.1301  -21.6420
            21  C8x C    22.1301  -23.0432
            22  C8x C    23.3445  -23.7438
            23  C8x C    24.5589  -23.0432
            24  C8y C    24.5589  -21.6420
            25  C8x C    23.3445  -20.9414
            26  N2b N    20.9158  -20.9414 #+
            27  O3a O    19.7014  -21.6420 #-
            28  O3a O    20.9158  -19.5403
BOND        30
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16    7  15 2
            17   12  16 1
            18   16  17 1
            19   11  18 1
            20   18  19 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   24   5 1
            28   20  26 1
            29   26  27 1
            30   26  28 2

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