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- ChemComp-6BC: 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6BC
NameName: 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C14H9ClN4O / Number of atoms: 29 / Formula weight: 284.7 / Formal charge: 0
Others

2yc5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6BC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YC5
History
Create componentMar 11, 2011
Modify nameMar 21, 2011
Modify formulaMar 21, 2011
Other modificationMar 21, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 3.352Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl

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SMILES CANONICAL

CACTVS 3.352Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl

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InChI

InChI 1.03InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2

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InChIKey

InChI 1.03HOHNWEMSRSQMGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-2yc5:
Inhibitors of the herbicidal target IspD

PDB-5mrp:
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (2)

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