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- ChemComp-M37: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M37
NameName: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C24H19F4N5O3S / Number of atoms: 56 / Formula weight: 533.498 / Formal charge: 0
Others

3m37

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M37 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M37
History
Create componentMar 14, 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 12.01O=S(=O)(N)c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F)F
CACTVS 3.370NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C24H19F4N5O3S/c25-17-11-14(16-6-2-4-8-21(16)37(30,35)36)9-10-18(17)31-23(34)20-12-22(24(26,27)28)32-33(20)19-7-3-1-5-15(19)13-29/h1-12H,13,29H2,(H,31,34)(H2,30,35,36)

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InChIKey

InChI 1.03TYPXEIGMGZWOGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 1.7.02-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3m37:
Factor XA in complex with the inhibitor 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC602)

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