BioLiP

PDB

BioLiP

PDB CCD ID:

5L9

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl2 N3 O

InChI:

InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1

InChIKey:

HHUQPWODPBDTLI-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4	c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl
CACTVS 3.385	O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4	c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl

Name:

(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;
S-desthio-prothioconazole

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).