BioLiP

PDB

BioLiP

PDB CCD ID:

SWB

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O

InChI:

InChI=1S/C14H12N4O/c1-7-3-16-13-9(7)2-8(4-17-13)10-5-15-12-11(10)6-18-14(12)19/h2-5,15H,6H2,1H3,(H,16,17)(H,18,19)

InChIKey:

WKBTUQDWSZYQRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c[nH]c2c1cc(cn2)c3c[nH]c4c3CNC4=O
CACTVS 3.385	Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34

Name:

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

ChEMBL:

CHEMBL4748121

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).