Chemical Components in the PDB

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L47 : Summary

Code

L47

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
OpenEye OEToolkits 1.5.0 1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone

Formula

C17 H15 Cl N2 O2

Formal charge

0

Molecular weight

314.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C
SMILES CACTVS 3.341 CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O
Canonical SMILES CACTVS 3.341 CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O

IUPAC InChI

InChI=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

IUPAC InChI key

QBZAPFWYAPXRGQ-KRWDZBQOSA-N
L47

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned