BioLiP

PDB

BioLiP

PDB CCD ID:

A1I8Z

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N5 O

InChI:

InChI=1S/C13H14ClN5O/c1-8(3-5-20)19-7-11(17-18-19)12-9-2-4-15-13(9)16-6-10(12)14/h2,4,6-8,20H,3,5H2,1H3,(H,15,16)/t8-/m1/s1

InChIKey:

HSNOEVRDARBPHZ-MRVPVSSYSA-N

SMILES:

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

Name:

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