BioLiP

PDB

BioLiP

PDB CCD ID:

96C

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O4

InChI:

InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3

InChIKey:

YWYCRTNRTJCKHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)OC)C
ACDLabs 12.01	CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385	CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3

Name:

4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

ChEMBL:

CHEMBL4295060

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).