KEGG   COMPOUND: C16672
Entry
C16672                      Compound                               
Name
Benzylpenicilloic acid
Formula
C16H20N2O5S
Exact mass
352.1093
Mol weight
352.4054
Structure
Reaction
Enzyme
Other DBs
PubChem: 51090995
ChEBI: 61222
PDB-CCD: PNK[PDBj]
NIKKAJI: J409.386K
LinkDB
KCF data

ATOM        24
            1   C1c C    28.4700  -19.9126
            2   C6a C    28.0500  -21.6674
            3   N1x N    29.8749  -21.3174
            4   C1y C    29.8749  -19.9126
            5   C1y C    31.2094  -21.7388
            6   C1z C    32.0522  -20.6149
            7   S2x S    31.2094  -19.4910
            8   C1a C    33.0357  -21.5983
            9   C1a C    33.0357  -19.6315
            10  C6a C    31.7011  -23.0733
            11  O6a O    33.1058  -23.0733
            12  O6a O    30.8581  -24.1971
            13  N1b N    27.2759  -19.2101
            14  C5a C    26.0818  -19.9126
            15  O6a O    26.8559  -22.3697
            16  O5a O    26.0818  -21.3174
            17  C1b C    24.8623  -19.2150
            18  C8y C    23.6699  -19.9103
            19  C8x C    22.4563  -19.2096
            20  C8x C    21.2428  -19.9103
            21  C8x C    21.2428  -21.3115
            22  C8x C    22.4563  -22.0121
            23  C8x C    23.6699  -21.3115
            24  O6a O    29.0400  -22.6574
BOND        25
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     4   7 1
            8     6   8 1
            9     6   9 1
            10    5  10 1 #Down
            11   10  11 1
            12   10  12 2
            13    1  13 1 #Up
            14   13  14 1
            15    2  15 2
            16   14  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25    2  24 1

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