Chemical Components in the PDB

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40Z : Summary

Code

40Z

One-letter code

X

Molecule name

2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide

Formula

C25 H26 Cl N3 O3

Formal charge

0

Molecular weight

451.945 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c2cc3N(CCc4c(c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5
SMILES CACTVS 3.385 Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
SMILES OpenEye OEToolkits 1.9.2 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl
Canonical SMILES CACTVS 3.385 Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl

IUPAC InChI

InChI=1S/C25H26ClN3O3/c1-14-18-6-7-28(13-15-5-4-8-32-15)19-9-16(24(27)31)17(26)10-20(19)29(18)21-11-25(2,3)12-22(30)23(14)21/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,27,31)

IUPAC InChI key

WLYVWBDERITHJM-UHFFFAOYSA-N
40Z

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-08

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned