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- ChemComp-9NH: N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NH
NameName: N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C31H29F4N7O3 / Number of atoms: 74 / Formula weight: 623.601 / Formal charge: 0
Others

3b2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9NH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B2W
History
Create componentOct 25, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / 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 10.04FC(F)(F)c1cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC)nc(nc3)Nc4ccc(cc4)N5CCNCC5
CACTVS 3.341COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)

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InChIKey

InChI 1.03RZSXAGWVTKQZAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.5.0N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3b2w:
Crystal structure of pyrimidine amide 11 bound to Lck

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