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- ChemComp-2OO: 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2OO
NameName: 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol

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Chemical information

Composition
Formula: C17H19N7O / Number of atoms: 44 / Formula weight: 337.379 / Formal charge: 0
Others

4o0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2OO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O0Y
History
Create componentDec 17, 2013
Initial releaseFeb 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
CACTVS 3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
OpenEye OEToolkits 1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
OpenEye OEToolkits 1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O

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InChI

InChI 1.03InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)

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InChIKey

InChI 1.03NDZPPXQOOUNQTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
OpenEye OEToolkits 1.7.64-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methyl-but-3-yn-2-ol

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PDB entries

Showing all 1 items

PDB-4o0y:
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors

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