MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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BMS-214662

	Properties	Image
MNX_ID	MNXM1128811
reference	chebi:167655
formula	C₂₅H₂₃N₅O₂S₂
global charge	0
mol weight	489.626
InChIKey	OLCWFLWEHWLBTO-HSZRJFAPSA-N
InChI	InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
SMILES	N#CC1=CC2=C(C=C1)N(CC1=CN=CN1)C[C@@H](CC1=CC=CC=C1)N(S(=O)(=O)C1=CC=CS1)C2

MNX internals

InChI (mnx)	InChI=1/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:5]=[C:19]([CH2:12][C@@H:23]2[CH2:17][N:29]([CH2:16][C:22]3=[CH:14][N:27]=[CH:18][NH:28]3)[C:24]3=[C:21]([CH:11]=[C:20]([C:13]#[N:26])[CH:8]=[CH:9]3)[CH2:15][N:30]2[S:34]([C:25]2=[CH:7][CH:4]=[CH:10][S:33]2)(=[O:31])=[O:32])[CH:6]=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9656754 reactomeM:R-ALL-9656754 CHEBI:167655 chebi:167655 OLCWFLWEHWLBTO-HSZRJFAPSA-N	BMS-214662 (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (R)-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine-7-carbonitrile (R)-7-cyano-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine BMS 214662 BMS214662
hmdb:HMDB0249314 OLCWFLWEHWLBTO-UHFFFAOYSA-N	3-Benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thien-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile 3-Benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thien-2-ylsulphonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile 3-benzyl-1-(3H-imidazol-4-ylmethyl)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile 3-benzyl-1-[(1H-imidazol-5-yl)methyl]-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile