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- ChemComp-FXI: 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(m... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXI
NameName: 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C28H29ClFN3O4S / Number of atoms: 67 / Formula weight: 558.064 / Formal charge: 0
Others

2q1j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Q1J
History
Create componentAug 3, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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(c1ccccc1S(=O)(=O)C)cc2F)C4(N(C(=O)Nc3ccc(Cl)cc3)CCCC)CC4
CACTVS 3.341CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C28H29ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-14,18H,3-4,15-17H2,1-2H3,(H,31,35)(H,32,34)

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InChIKey

InChI 1.03YZDZQPIVASXYKY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{butyl[(4-chlorophenyl)carbamoyl]amino}-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.5.01-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide

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PDB entries

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PDB-2q1j:
The discovery of glycine and related amino acid-based factor xa inhibitors

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