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EVODEX.1-R1794

Full Hydrogen-Mapped Reaction

SMIRKS

Reaction Rendering

[C:1]([S+:2]([C:3]([C:4]([C@:5]([N:6]([H:38])[H:39])([C:7](=[O:8])[O:9][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[C:10]([C@@:11]1([H:46])[O:12][C@:13]([N:14]2:[C:15]([H:47]):[N:16]:[C:17]3:[C:18]([N:19]([H:48])[H:49]):[N:20]:[C:21]([H:50]):[N:22]:[C:23]:2:3)([H:51])[C@@:24]([O:25][H:52])([H:53])[C@@:26]1([O:27][H:54])[H:55])([H:56])[H:57])([H:58])([H:59])[H:60].[H][S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1>>[C:1]([S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1)([H:58])([H:59])[H:60].[HH].[S:2]([C:3]([C:4]([C@:5]([N:6]([H:38])[H:39])([C:7](=[O:8])[O:9][H:40])[H:41])([H:42])[H:43])([H:44])[H:45])[C:10]([C@@:11]1([H:46])[O:12][C@:13]([N:14]2:[C:15]([H:47]):[N:16]:[C:17]3:[C:18]([N:19]([H:48])[H:49]):[N:20]:[C:21]([H:50]):[N:22]:[C:23]:2:3)([H:51])[C@@:24]([O:25][H:52])([H:53])[C@@:26]1([O:27][H:54])[H:55])([H:56])[H:57]

Source Database Data

Rxn Index Original Reaction Text Natural Organism Protein Refs Protein DB EC Number
106808 2-mercaptobenzothiazole + S-adenosyl-L-methionine = S-methyl-2-mercaptobenzothiazole + S-adenosyl-L-homocysteine False Rattus norvegicus nan 2.1.1.9

Derived Partial Reactions

EVODEX.1-P1224

[H]C([H])([H])[S+:2]([C:3]([C:4]([C@:5]([N:6]([H:37])[H:38])([C:7](=[O:8])[O:9][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:10]([C@@:11]1([H:45])[O:12][C@:13]([N:14]2:[C:15]([H:46]):[N:16]:[C:17]3:[C:18]([N:19]([H:47])[H:48]):[N:20]:[C:21]([H:49]):[N:22]:[C:23]:2:3)([H:50])[C@@:24]([O:25][H:51])([H:52])[C@@:26]1([O:27][H:53])[H:54])([H:55])[H:56]>>[S:2]([C:3]([C:4]([C@:5]([N:6]([H:37])[H:38])([C:7](=[O:8])[O:9][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:10]([C@@:11]1([H:45])[O:12][C@:13]([N:14]2:[C:15]([H:46]):[N:16]:[C:17]3:[C:18]([N:19]([H:47])[H:48]):[N:20]:[C:21]([H:49]):[N:22]:[C:23]:2:3)([H:50])[C@@:24]([O:25][H:51])([H:52])[C@@:26]1([O:27][H:53])[H:54])([H:55])[H:56]

[H]C([H])([H])[S+:2]([C:3]([C:4]([C@:5]([N:6]([H:37])[H:38])([C:7](=[O:8])[O:9][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:10]([C@@:11]1([H:45])[O:12][C@:13]([N:14]2:[C:15]([H:46]):[N:16]:[C:17]3:[C:18]([N:19]([H:47])[H:48]):[N:20]:[C:21]([H:49]):[N:22]:[C:23]:2:3)([H:50])[C@@:24]([O:25][H:51])([H:52])[C@@:26]1([O:27][H:53])[H:54])([H:55])[H:56]>>[S:2]([C:3]([C:4]([C@:5]([N:6]([H:37])[H:38])([C:7](=[O:8])[O:9][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:10]([C@@:11]1([H:45])[O:12][C@:13]([N:14]2:[C:15]([H:46]):[N:16]:[C:17]3:[C:18]([N:19]([H:47])[H:48]):[N:20]:[C:21]([H:49]):[N:22]:[C:23]:2:3)([H:50])[C@@:24]([O:25][H:51])([H:52])[C@@:26]1([O:27][H:53])[H:54])([H:55])[H:56]

EVODEX.1-P1312

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:1]([H:58])([H:59])[H:60].[H][S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1>>[C:1]([S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1)([H:58])([H:59])[H:60]

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:1]([H:58])([H:59])[H:60].[H][S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1>>[C:1]([S:28][C:29]1:[N:30]:[C:31]2:[C:32]([H:61]):[C:33]([H:62]):[C:34]([H:63]):[C:35]([H:64]):[C:36]:2:[S:37]:1)([H:58])([H:59])[H:60]