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- ChemComp-U2Z: [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: U2Z
NameName: [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol

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Chemical information

Composition
Formula: C12H15N3O / Number of atoms: 31 / Formula weight: 217.267 / Formal charge: 0
Others

4cho

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CHO
History
Create componentDec 4, 2013
Initial releaseDec 11, 2013
Other modificationApr 29, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01n1c(cc(n1c2c(cccc2)CN)C)CO
CACTVS 3.385Cc1cc(CO)nn1c2ccccc2CN
OpenEye OEToolkits 1.7.6Cc1cc(nn1c2ccccc2CN)CO

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CO)nn1c2ccccc2CN
OpenEye OEToolkits 1.7.6Cc1cc(nn1c2ccccc2CN)CO

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InChI

InChI 1.03InChI=1S/C12H15N3O/c1-9-6-11(8-16)14-15(9)12-5-3-2-4-10(12)7-13/h2-6,16H,7-8,13H2,1H3

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InChIKey

InChI 1.03JEGHUHKDKMLZCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{1-[2-(aminomethyl)phenyl]-5-methyl-1H-pyrazol-3-yl}methanol
OpenEye OEToolkits 1.7.6[1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol

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PDB entries

Showing all 1 items

PDB-4cho:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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