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- ChemComp-BA8: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene... -

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Basic information

EntryDatabase: PDB chemical components / ID: BA8
NameName: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

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Chemical information

Composition
Formula: C22H18ClN3O2 / Number of atoms: 46 / Formula weight: 391.85 / Formal charge: 0
Others

6elp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ELP
History
Create componentSep 29, 2017
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc4ccccn4)Cl

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InChI

InChI 1.03InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2

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InChIKey

InChI 1.03XKWFQNKDUUWEFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-6elp:
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

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