Chemical Components in the PDB

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TB9 : Summary

Code

TB9

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C16 H20 Cl N3 S

Formal charge

0

Molecular weight

321.868 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
SMILES CACTVS 3.341 C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
SMILES OpenEye OEToolkits 1.5.0 CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
Canonical SMILES CACTVS 3.341 C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C

IUPAC InChI

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

IUPAC InChI key

RCSLUNOLLUVOOG-NSHDSACASA-N
TB9

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned