BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGP

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl2 N4 O2

InChI:

InChI=1S/C12H14Cl2N4O2/c13-8-1-2-10(14)11(3-8)20-6-9(19)5-18-7-16-12(4-15)17-18/h1-3,7,9,19H,4-6,15H2/t9-/m1/s1

InChIKey:

JFKYCZYNJAAIKX-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ncn(C[CH](O)COc2cc(Cl)ccc2Cl)n1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)OC[C@@H](Cn2cnc(n2)CN)O)Cl
CACTVS 3.385	NCc1ncn(C[C@@H](O)COc2cc(Cl)ccc2Cl)n1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)OCC(Cn2cnc(n2)CN)O)Cl

Name:

(2~{R})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-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).