BioLiP

PDB

BioLiP

PDB CCD ID:

L47

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N2 O2

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

InChIKey:

QBZAPFWYAPXRGQ-KRWDZBQOSA-N

SMILES:

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

Name:

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

DrugBank:

DB03996

ZINC:

ZINC000012504084

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).