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- ChemComp-8NC: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NC
NameName: (3R,4R)-1-methanesulfonyl-pyrrolidine-3,4--dicarboxylic acid 3-[(3-fluoro-4-methoxy-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide}

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Chemical information

Composition
Formula: C25H24F2N4O6S / Number of atoms: 62 / Formula weight: 546.543 / Formal charge: 0
Others

2xc0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8NC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XC0
History
Create componentApr 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(OC)c(F)c3)CN(S(=O)(=O)C)C4
CACTVS 3.352COc1ccc(NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
OpenEye OEToolkits 1.6.1COc1ccc(cc1F)NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.352COc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
OpenEye OEToolkits 1.6.1COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1

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InChIKey

InChI 1.03JORQWQCWRYRBEL-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-N-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxy-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-2xc0:
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor

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