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- ChemComp-665: (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 665
NameName: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C17H21BrN2O2 / Number of atoms: 43 / Formula weight: 365.265 / Formal charge: 0
Others

2h7l
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 665 / Model coordinates PDB-ID: 2H7L
History
Create componentJun 14, 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 10.04Brc1cccc(c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
CACTVS 3.341Brc1cccc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3

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SMILES CANONICAL

CACTVS 3.341Brc1cccc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3

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InChI

InChI 1.03InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1

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InChIKey

InChI 1.03MVPIURCUINFSAB-LBPRGKRZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4trj:
Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide, refined with new ligand restraints

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