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- ChemComp-UCK: (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: UCK
NameName: (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C19H18Cl2N2O3 / Number of atoms: 44 / Formula weight: 393.264 / Formal charge: 0
Others

4b95

Type: non-polymer / Three letter code: UCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B95
History
Create componentAug 31, 2012
Initial releaseOct 19, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 12.01O=C(c1ccccc1Cl)N3C(C(=O)NCc2ccc(Cl)cc2)CC(O)C3
CACTVS 3.385O[CH]1C[CH](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1C[C@H](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C19H18Cl2N2O3/c20-13-7-5-12(6-8-13)10-22-18(25)17-9-14(24)11-23(17)19(26)15-3-1-2-4-16(15)21/h1-8,14,17,24H,9-11H2,(H,22,25)/t14-,17+/m1/s1

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InChIKey

InChI 1.03POSPLUDREYFAQC-PBHICJAKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4b95:
pVHL-EloB-EloB-EloC complex_(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide bound

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