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- ChemComp-FI3: N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: FI3
NameName: N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide

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Chemical information

Composition
Formula: C34H38Cl2N8O4 / Number of atoms: 86 / Formula weight: 693.623 / Formal charge: 0
Others

4r5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FI3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5S
History
Create componentSep 2, 2014
Initial releaseOct 29, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc3ccc(cc3)N4CCN(C)CC4)Cc5ccc(NC(=O)CC)cc5
CACTVS 3.385CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl

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InChI

InChI 1.03InChI=1S/C34H38Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,40,45)(H,41,46)(H,37,38,39)

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InChIKey

InChI 1.03JQGSJUDIVJFQRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
OpenEye OEToolkits 1.7.6N-[4-[[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]propanamide

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PDB entries

Showing all 2 items

PDB-4r5s:
Crystal structure of EGFR 696-1022 L858R in complex with FIIN-3

PDB-4r6v:
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations

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