BioLiP

PDB

BioLiP

PDB CCD ID:

EK5

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl N4 O2

InChI:

InChI=1S/C23H19ClN4O2/c24-18-3-1-2-15(9-18)19-13-27-28-22(19)17-10-20(25-12-17)23(29)26-11-14-4-5-21-16(8-14)6-7-30-21/h1-5,8-10,12-13,25H,6-7,11H2,(H,26,29)(H,27,28)

InChIKey:

IVRHNXDBTVKZAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc5c(c4)CCO5
ACDLabs 12.01	Clc1cccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5
CACTVS 3.370	Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4

Name:

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

ZINC:

ZINC000071788648

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).