BioLiP

PDB

BioLiP

PDB CCD ID:

6QM

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O3 S

InChI:

InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3

InChIKey:

DUXCVYIPXRRATG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
OpenEye OEToolkits 1.7.2	CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
CACTVS 3.370	CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O

Name:

4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL

ChEMBL:

CHEMBL514748

ZINC:

ZINC000040392303

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).