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- ChemComp-XBV: (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID ... -

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Basic information

EntryDatabase: PDB chemical components / ID: XBV
NameName: (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide]-4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide}

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Chemical information

Composition
Formula: C24H21ClF3N5O3 / Number of atoms: 57 / Formula weight: 519.903 / Formal charge: 0
Others

2xbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: XBV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XBV
History
Create componentApr 15, 2010
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 10.04FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C(C(=O)Nc3ncc(Cl)cc3)C4
CACTVS 3.352FC(F)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
OpenEye OEToolkits 1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F

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SMILES CANONICAL

CACTVS 3.352FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
OpenEye OEToolkits 1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4ccc(cn4)Cl)CC(F)F

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InChI

InChI 1.03InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1

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InChIKey

InChI 1.03DVMCMTVFXINJGW-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-N-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits 1.6.1(1R,3R,4R)-N'-(5-chloropyridin-2-yl)-1-(2,2-difluoroethyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]pyrrolidine-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-2xbv:
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor

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