BioLiP

PDB

BioLiP

PDB CCD ID:

A1I8S

Number of entries in BioLiP:

Chemical formula:

C11 H10 Cl N5 O

InChI:

InChI=1S/C11H10ClN5O/c12-8-5-14-11-7(1-2-13-11)10(8)9-6-17(3-4-18)16-15-9/h1-2,5-6,18H,3-4H2,(H,13,14)

InChIKey:

VOHMYJMPPHXBIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CCO

Name:

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

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).