BioLiP

PDB

BioLiP

PDB CCD ID:

YHM

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl3 N2 O S

InChI:

InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m1/s1

InChIKey:

QXHHHPZILQDDPS-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc([C@@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl
CACTVS 3.385	Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
ACDLabs 12.01	Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)[C@@H](Cn2ccnc2)OCc3ccsc3Cl

Name:

(S)-Tioconazole;
1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

ZINC:

ZINC000000608101

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).