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Summary Geometry Related PDB entries

TB9

Summary

Name:	4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
Formula:	C16 H20 Cl N3 S
Formal charge:	0
Formula weight:	321.868 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
SMILES	CACTVS	3.341	C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
InChI	InChI	1.03	InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey	InChI	1.03	RCSLUNOLLUVOOG-NSHDSACASA-N

222415

数据于2024-07-10公开中

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