BioLiP

PDB

BioLiP

PDB CCD ID:

A1I82

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N5 O2

InChI:

InChI=1S/C12H12ClN5O2/c13-9-3-15-12-8(1-2-14-12)11(9)10-5-18(17-16-10)4-7(20)6-19/h1-3,5,7,19-20H,4,6H2,(H,14,15)/t7-/m0/s1

InChIKey:

XEFQCXISOSGQEB-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CC(CO)O
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)C[C@@H](CO)O
CACTVS 3.385	OC[CH](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23

Name:

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

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).