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- ChemComp-L47: 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: L47
NameName: 3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

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Chemical information

Composition
Formula: C17H15ClN2O2 / Number of atoms: 37 / Formula weight: 314.766 / Formal charge: 0
Others

1yrs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L47 / Model coordinates PDB-ID: 1YRS
History
Create componentMar 7, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C
CACTVS 3.341CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl
OpenEye OEToolkits 1.5.0CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl
OpenEye OEToolkits 1.5.0CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O

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InChI

InChI 1.03InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03QBZAPFWYAPXRGQ-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
OpenEye OEToolkits 1.5.01-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-1yrs:
Crystal structure of KSP in complex with inhibitor 1

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