BioLiP

PDB

BioLiP

PDB CCD ID:

GMG

Number of entries in BioLiP:

Chemical formula:

C25 H18 N2 O2

InChI:

InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)

InChIKey:

SWXKLXXVFMYMDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4
ACDLabs 10.04	O=C(O)Cc5ccc(c2c1cc(cnc1nc2)c4cc3ccccc3cc4)cc5
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)c3cc4c(c[nH]c4nc3)c5ccc(cc5)CC(=O)O

Name:

[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid

ChEMBL:

CHEMBL549906

DrugBank:

DB07837

ZINC:

ZINC000043016385

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).