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Summary Geometry Related PDB entries

TBO

Summary

Name:	5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
Synonyms:	TBO 8 TIBO R86183
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)-8-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=C2Nc1ccc(Cl)c3c1N2CC(N(C3)C\C=C(/C)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
SMILES	CACTVS	3.341	C[CH]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1CN2c3c(ccc(c3C[N@]1CC=C(C)C)Cl)NC2=S
SMILES	OpenEye OEToolkits	1.5.0	CC1CN2c3c(ccc(c3CN1CC=C(C)C)Cl)NC2=S
InChI	InChI	1.03	InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey	InChI	1.03	ZNFFMCYSMBXZQU-NSHDSACASA-N

223532

PDB entries from 2024-08-07

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