BioLiP

PDB

BioLiP

PDB CCD ID:

EP8

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O3

InChI:

InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)

InChIKey:

KHUCHDHRSOJGSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4

Name:

5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid

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).