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641 : Summary

Code

641

One-letter code

X

Molecule name

(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
OpenEye OEToolkits 1.5.0 (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide

Formula

C17 H20 Cl2 N2 O2

Formal charge

0

Molecular weight

355.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(cc(Cl)c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
SMILES CACTVS 3.341 Clc1cc(Cl)cc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical SMILES CACTVS 3.341 Clc1cc(Cl)cc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3

IUPAC InChI

InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1

IUPAC InChI key

YUFADRZDHJKVOT-NSHDSACASA-N
641

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned