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- ChemComp-L1C: (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1C
NameName: (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide

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Chemical information

Composition
Formula: C28H22ClF2N5O4 / Number of atoms: 62 / Formula weight: 565.955 / Formal charge: 0
Others

2w3i

Type: non-polymer / Three letter code: L1C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W3I
History
Create componentNov 12, 2008
Modify aromatic flagJun 4, 2011
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 10.04Clc1ccc(cc1)NC(=O)N3CC(O)(c2ccc(F)cc2F)CC3C(=O)Nc4ncc(cc4)N5C=CC=CC5=O
CACTVS 3.352O[C]1(C[CH](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)c5ccc(F)cc5F
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)N2CC(CC2C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl

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SMILES CANONICAL

CACTVS 3.352O[C@@]1(C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)c5ccc(F)cc5F
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)N2C[C@](C[C@@H]2C(=O)Nc3ccc(cn3)N4C=CC=CC4=O)(c5ccc(cc5F)F)O)Cl

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InChI

InChI 1.03InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1

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InChIKey

InChI 1.03BGECSWGTDIXGJY-QDPGVEIFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-N~1~-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N~2~-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
OpenEye OEToolkits 1.6.1(2R,4S)-N-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N'-[5-(2-oxopyridin-1-yl)pyridin-2-yl]pyrrolidine-1,2-dicarboxamide

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PDB entries

Showing all 1 items

PDB-2w3i:
Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2

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