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- ChemComp-VG8: 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: VG8
NameName: 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one

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Chemical information

Composition
Formula: C30H36ClN7O2 / Number of atoms: 76 / Formula weight: 562.106 / Formal charge: 0
Others

2jkq

Type: non-polymer / Three letter code: VG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JKQ
History
Create componentAug 29, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Clc1cnc(nc1Nc2ccc(c3c2C(=O)N(C)C3)N5CCC(N4CCCCC4)CC5)Nc6ccccc6OC
CACTVS 3.341COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2
OpenEye OEToolkits 1.5.0CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2
OpenEye OEToolkits 1.5.0CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6

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InChI

InChI 1.03InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35)

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InChIKey

InChI 1.03CXZCUCWQLXRDJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 1.5.07-[[5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one

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PDB entries

Showing all 1 items

PDB-2jkq:
Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor

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