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- ChemComp-M35: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: M35
NameName: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C25H20F4N4O3S / Number of atoms: 57 / Formula weight: 532.51 / Formal charge: 0
Others

3m35

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M35
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)(c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F)F)C
CACTVS 3.370C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)

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InChIKey

InChI 1.03ZLUOAFAJSUPHOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3m35:
Trypsin in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)

PDB-3m36:
Factor XA in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)

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