SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O

InChI:

InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)

InChIKey:

DKXHSOUZPMHNIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2c1cc(nc1CCN2)c3ccncc3
CACTVS 3.370	O=C1NCCc2[nH]c(cc12)c3ccncc3
OpenEye OEToolkits 1.7.6	c1cnccc1c2cc3c([nH]2)CCNC3=O

Name:

2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

ChEMBL:

DrugBank:

ZINC:

ZINC000016052718

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).