BioLiP

PDB

BioLiP

PDB CCD ID:

SRU

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3

InChI:

InChI=1S/C19H20N2O3/c1-13(22)21-17(12-16(20-21)14-7-5-4-6-8-14)15-9-10-18(23-2)19(11-15)24-3/h4-11,17H,12H2,1-3H3/t17-/m0/s1

InChIKey:

FOIXJKJVLPARQZ-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1[C@@H](CC(=N1)c2ccccc2)c3ccc(c(c3)OC)OC
OpenEye OEToolkits 2.0.7	CC(=O)N1C(CC(=N1)c2ccccc2)c3ccc(c(c3)OC)OC
ACDLabs 12.01	O=C(C)N1N=C(CC1c1ccc(OC)c(OC)c1)c1ccccc1
CACTVS 3.385	COc1ccc(cc1OC)[CH]2CC(=NN2C(C)=O)c3ccccc3
CACTVS 3.385	COc1ccc(cc1OC)[C@@H]2CC(=NN2C(C)=O)c3ccccc3

Name:

1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

ZINC:

ZINC000035857412

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).