BioLiP

PDB

BioLiP

PDB CCD ID:

JK1

Number of entries in BioLiP:

Chemical formula:

C26 H25 N5 O5

InChI:

InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)

InChIKey:

RQEFLPVRZJPIAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
CACTVS 3.341	COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4

Name:

3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide;
3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

ChEMBL:

CHEMBL1233747

ZINC:

ZINC000039232470

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).