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- ChemComp-37O: N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37O
NameName: N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide

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Chemical information

Composition
Formula: C35H40N8O4 / Number of atoms: 87 / Formula weight: 636.743 / Formal charge: 0
Others

4qq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QQ5
History
Create componentJul 1, 2014
Initial releaseOct 29, 2014
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=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
CACTVS 3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC

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InChI

InChI 1.03InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)

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InChIKey

InChI 1.03DKHGWJNITASDGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
OpenEye OEToolkits 1.7.6N-[4-[[3-(3,5-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

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PDB entries

Showing all 3 items

PDB-4qq5:
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex With FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations

PDB-4qqc:
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Domain in Complex with FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations

PDB-7d57:
C-Src in complex with FIIN-2

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