BioLiP

PDB

BioLiP

PDB CCD ID:

MMG

Number of entries in BioLiP:

Chemical formula:

C20 H14 N2 O2

InChI:

InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)

InChIKey:

KSFDVNIKNYXUIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O
ACDLabs 10.04	O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4

Name:

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

ChEMBL:

CHEMBL550795

DrugBank:

DB08191

ZINC:

ZINC000034658192

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).