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- ChemComp-XY3: 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: XY3
NameName: 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide

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Chemical information

Composition
Formula: C29H31F3N6O3 / Number of atoms: 72 / Formula weight: 568.59 / Formal charge: 0
Others

3oy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OY3
History
Create componentSep 23, 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=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C
CACTVS 3.370Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO

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SMILES CANONICAL

CACTVS 3.370Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO

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InChI

InChI 1.03InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)

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InChIKey

InChI 1.03GOLRXYBFRBKBAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide
OpenEye OEToolkits 1.7.05-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]ethynyl]-1-methyl-imidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3oy3:
Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589

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