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- ChemComp-GV7: 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: GV7
NameName: 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol

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Chemical information

Composition
Formula: C12H11N5O / Number of atoms: 29 / Formula weight: 241.249 / Formal charge: 0
Others

5qi6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QI6
History
Create componentJun 1, 2018
Initial releaseApr 10, 2019
Other modificationNov 12, 2019
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 12.01n12c(cc(C)nc1ncn2)Nc3ccc(O)cc3
CACTVS 3.385Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3

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InChIKey

InChI 1.03QHEXWJVMHICYCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
OpenEye OEToolkits 2.0.64-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol

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PDB entries

Showing all 1 items

PDB-5qi6:
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000597a

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