BioLiP

PDB

BioLiP

PDB CCD ID:

A1I80

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N5 O

InChI:

InChI=1S/C12H12ClN5O/c1-7(6-19)18-5-10(16-17-18)11-8-2-3-14-12(8)15-4-9(11)13/h2-5,7,19H,6H2,1H3,(H,14,15)/t7-/m0/s1

InChIKey:

VEBUFUGPOQCNLA-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl
CACTVS 3.385	C[C@@H](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
CACTVS 3.385	C[CH](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	C[C@@H](CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl

Name:

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

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).