SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O2

InChI:

InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)

InChIKey:

RBGNHCYGFBRIRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(Nc2cnccc2C(O)=O)c3cccnc13
OpenEye OEToolkits 2.0.4	Cn1cc(c2c1nccc2)Nc3cnccc3C(=O)O
ACDLabs 12.01	c13ncccc1c(Nc2c(C(O)=O)ccnc2)cn3C

Name:

3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid

ChEMBL:

ZINC:

ZINC000149571461

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).