BioLiP

PDB

BioLiP

PDB CCD ID:

31X

Number of entries in BioLiP:

Chemical formula:

C27 H18 N4 O3

InChI:

InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)

InChIKey:

BUVASZPZZZNEAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6
ACDLabs 12.01	O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
CACTVS 3.385	OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6

Name:

4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

ChEMBL:

CHEMBL3298162

ZINC:

ZINC000098208379

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).