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- ChemComp-EUQ: 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUQ
NameName: 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

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Chemical information

Composition
Formula: C27H31ClN10O2 / Number of atoms: 71 / Formula weight: 563.054 / Formal charge: 0
Others

6gcw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EUQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GCW
History
Create componentApr 19, 2018
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
OpenEye OEToolkits 2.0.6CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
OpenEye OEToolkits 2.0.6CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl

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InChI

InChI 1.03InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)

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InChIKey

InChI 1.03NQZYJQAUOJXIDJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6gcw:
Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor

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