BioLiP

PDB

BioLiP

PDB CCD ID:

0RA

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O2

InChI:

InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)

InChIKey:

HMZZTTNTVUPEKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2
ACDLabs 12.01	O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)c2cc3cc[nH]c3nc2)CCC(=O)O

Name:

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

ZINC:

ZINC000092500095

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).