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- ChemComp-744: (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 744
NameName: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C18H23ClN2O2 / Number of atoms: 46 / Formula weight: 334.84 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 744 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJun 15, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc1cc(c(cc1)C)NC(=O)C3CC(=O)N(C2CCCCC2)C3
CACTVS 3.341Cc1ccc(Cl)cc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(Cl)cc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3)Cl

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InChI

InChI 1.03InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

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InChIKey

InChI 1.03RJWMDETWDDESBP-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
OpenEye OEToolkits 1.5.0(3S)-N-(5-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4u0k:
Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

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