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- ChemComp-KZM: 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZM
NameName: 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

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Chemical information

Composition
Formula: C26H30N8O4 / Number of atoms: 68 / Formula weight: 518.568 / Formal charge: 0
Others

3ac5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AC5
History
Create componentJan 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

CACTVS 3.352COc1cc(Nc2nc(N[CH]3CCCC[CH]3N)n4nc(nc4c2C(N)=O)c5cccc(O)c5)cc(OC)c1
OpenEye OEToolkits 1.7.0COc1cc(cc(c1)OC)Nc2c(c3nc(nn3c(n2)NC4CCCCC4N)c5cccc(c5)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.352COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n4nc(nc4c2C(N)=O)c5cccc(O)c5)cc(OC)c1
OpenEye OEToolkits 1.7.0COc1cc(cc(c1)OC)Nc2c(c3nc(nn3c(n2)N[C@@H]4CCCC[C@@H]4N)c5cccc(c5)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H30N8O4/c1-37-17-11-15(12-18(13-17)38-2)29-24-21(22(28)36)25-31-23(14-6-5-7-16(35)10-14)33-34(25)26(32-24)30-20-9-4-3-8-19(20)27/h5-7,10-13,19-20,29,35H,3-4,8-9,27H2,1-2H3,(H2,28,36)(H,30,32)/t19-,20+/m0/s1

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InChIKey

InChI 1.03JQVIBYQWWUOARA-VQTJNVASSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-[[(1R,2S)-2-azanylcyclohexyl]amino]-7-[(3,5-dimethoxyphenyl)amino]-2-(3-hydroxyphenyl)-[1,2,4]triazolo[5,1-f]pyrimidine-8-carboxamide

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PDB entries

Showing all 1 items

PDB-3ac5:
Crystal structure of triazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)

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