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ENTRY C01454 Compound
NAME Toluate;
p-Toluate;
p-Toluic acid;
4-Methylbenzoic acid;
Toluenecarboxylic acid;
Crithminic acid
FORMULA C8H8O2
EXACT_MASS 136.0524
MOL_WEIGHT 136.1479
REACTION R05289 R05290 R05291
PATHWAY map00622 Xylene degradation
map01100 Metabolic pathways
map01120 Microbial metabolism in diverse environments
map01220 Degradation of aromatic compounds
MODULE M00537 Xylene degradation, xylene => methylbenzoate
M00551 Benzoate degradation, benzoate => catechol / methylbenzoate => methylcatechol
ENZYME 1.2.1.7 1.2.1.28 1.14.12.-
DBLINKS CAS: 99-94-5
PubChem: 4631
ChEBI: 28856 36635
ChEMBL: CHEMBL21708
PDB-CCD: 4MA
3DMET: B00292
NIKKAJI: J5.162D
ATOM 10
1 C8y C 28.2343 -16.9405
2 C6a C 27.0170 -16.2533
3 C8x C 28.2401 -18.3441
4 C8x C 29.4340 -16.2416
5 O6a O 25.8055 -16.9579
6 O6a O 27.0111 -14.8497
7 C8x C 29.4516 -19.0431
8 C8x C 30.6513 -16.9289
9 C8y C 30.6630 -18.3267
10 C1a C 31.8862 -19.0140
BOND 10
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 2 6 2
6 3 7 2
7 4 8 1
8 7 9 1
9 9 10 1
10 8 9 2
///
ENTRY C06876 Compound
NAME Nitrosobenzene
FORMULA C6H5NO
EXACT_MASS 107.0371
MOL_WEIGHT 107.11
REACTION R05400 R05401
PATHWAY map00627 Aminobenzoate degradation
map01120 Microbial metabolism in diverse environments
ENZYME 1.7.1.-
DBLINKS CAS: 586-96-9
PubChem: 9093
ChEBI: 27986
ChEMBL: CHEMBL98797
PDB-CCD: NBE
3DMET: B01057
NIKKAJI: J71.610C
ATOM 8
1 C8y C -0.0897 0.3621
2 C8x C -0.8034 -0.0517
3 C8x C 0.6241 -0.0517
4 N2b N -0.0862 1.1862
5 C8x C -0.8034 -0.8759
6 C8x C 0.6241 -0.8759
7 O3a O 0.6276 1.5966
8 C8x C -0.0897 -1.2897
BOND 8
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 3 6 1
6 4 7 2
7 5 8 1
8 6 8 2
///
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