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- ChemComp-KKP: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KKP
NameName: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C14H12N4O2 / Number of atoms: 32 / Formula weight: 268.271 / Formal charge: 0
Others

6nfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NFG
History
Create componentDec 27, 2018
Initial releaseJan 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / SureChEMBL / 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 12.01c3c(c2cc(O)n1c(c(cn1)C(NC)=O)n2)cccc3
CACTVS 3.385CNC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
OpenEye OEToolkits 2.0.6CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
OpenEye OEToolkits 2.0.6CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)

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InChIKey

InChI 1.03RUSORFYZKCLNDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6~{N}-methyl-7-oxidanyl-5-phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nfg:
CYCLIC GMP-AMP SYNTHASE in complex with compound 16 inhibitor: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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