BioLiP

PDB

BioLiP

PDB CCD ID:

X5E

Number of entries in BioLiP:

Chemical formula:

C22 H19 N3 O3

InChI:

InChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27)

InChIKey:

FMENLVZROFNANR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O

Name:

4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic 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).