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- ChemComp-OYJ: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4... -

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Basic information

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

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Chemical information

Composition
Formula: C24H21ClF2N4O5S / Number of atoms: 58 / Formula weight: 550.962 / Formal charge: 0
Others

2xc5

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XC5
History
Create componentApr 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)c(F)c3)CN(S(=O)(=O)C)C4
CACTVS 3.352C[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)c(F)c4
OpenEye OEToolkits 1.6.1CS(=O)(=O)N1CC(C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(c(c4)F)Cl

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SMILES CANONICAL

CACTVS 3.352C[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)c(F)c4
OpenEye OEToolkits 1.6.1CS(=O)(=O)[N@]1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(c(c4)F)Cl

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InChI

InChI 1.03InChI=1S/C24H21ClF2N4O5S/c1-37(35,36)30-12-16(23(33)28-14-5-7-18(25)19(26)10-14)17(13-30)24(34)29-21-8-6-15(11-20(21)27)31-9-3-2-4-22(31)32/h2-11,16-17H,12-13H2,1H3,(H,28,33)(H,29,34)/t16-,17-/m0/s1

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InChIKey

InChI 1.03XRNMSDIWHHURFN-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-N-(4-chloro-3-fluorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits 1.6.1(1S,3R,4R)-N-(4-chloro-3-fluoro-phenyl)-N'-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-1-methylsulfonyl-pyrrolidine-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-2xc5:
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor

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