BioLiP

PDB

BioLiP

PDB CCD ID:

SV8

Number of entries in BioLiP:

Chemical formula:

C20 H16 N4 O

InChI:

InChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25)

InChIKey:

QHODOVGQIJJDRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4c[nH]c5c4CNC5=O
CACTVS 3.385	O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc5ccccc5)c4c3

Name:

3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one

ChEMBL:

CHEMBL4747073

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).