BioLiP

PDB

BioLiP

PDB CCD ID:

A1I8X

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl N6 O

InChI:

InChI=1S/C11H9ClN6O/c12-7-3-15-11-6(1-2-14-11)10(7)8-4-18(17-16-8)5-9(13)19/h1-4H,5H2,(H2,13,19)(H,14,15)

InChIKey:

DHQUJKOJRVQESG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CC(=O)N
CACTVS 3.385	NC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23

Name:

2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide

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).