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- ChemComp-63C: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63C
NameName: (3R,4R)-1-methylcarbamoylmethyl-pyrrolidine-3,4-dicarboxylic acid 3-[(4-chloro-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide}

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Chemical information

Composition
Formula: C26H25ClFN5O4 / Number of atoms: 62 / Formula weight: 525.959 / Formal charge: 0
Others

2xby

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XBY
History
Create componentApr 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04O=C(NC)CN4CC(C(=O)Nc1ccc(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4
CACTVS 3.352CNC(=O)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1CNC(=O)CN1CC(C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.352CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C26H25ClFN5O4/c1-29-23(34)15-32-13-19(25(36)30-17-7-5-16(27)6-8-17)20(14-32)26(37)31-22-10-9-18(12-21(22)28)33-11-3-2-4-24(33)35/h2-12,19-20H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,37)/t19-,20-/m0/s1

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InChIKey

InChI 1.03DXHIEYAKKGEXDY-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-[2-(methylamino)-2-oxoethyl]pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits 1.6.1(3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-1-(2-methylamino-2-oxo-ethyl)pyrrolidine-3,4-dicarboxamide

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PDB entries

Showing all 1 items

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

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