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- ChemComp-BCK: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: BCK
NameName: (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol

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Chemical information

Composition
Formula: C11H12N2O / Number of atoms: 26 / Formula weight: 188.226 / Formal charge: 0
Others

3vq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VQ6
History
Create componentMar 27, 2012
Initial releaseJan 25, 2013
External linksUniChem / ChemSpider / CompTox / 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 12.01OCc2c(c1ccccc1)n(nc2)C
CACTVS 3.370Cn1ncc(CO)c1c2ccccc2
OpenEye OEToolkits 1.7.6Cn1c(c(cn1)CO)c2ccccc2

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SMILES CANONICAL

CACTVS 3.370Cn1ncc(CO)c1c2ccccc2
OpenEye OEToolkits 1.7.6Cn1c(c(cn1)CO)c2ccccc2

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InChI

InChI 1.03InChI=1S/C11H12N2O/c1-13-11(10(8-14)7-12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

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InChIKey

InChI 1.03ZVGZXURABHDVPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
OpenEye OEToolkits 1.7.6(1-methyl-5-phenyl-pyrazol-4-yl)methanol

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PDB entries

Showing all 1 items

PDB-3vq6:
HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol

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