BioLiP

PDB

BioLiP

PDB CCD ID:

UHD

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O3 S

InChI:

InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3

InChIKey:

QCWGBMWYLYKEIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1scnc1C(=O)C(=C2O)CCCCCCCCCCC
CACTVS 3.341	CCCCCCCCCCCC1=C(O)C(=O)c2scnc2C1=O
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O

Name:

6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE;
3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL;
UHDBT

DrugBank:

DB04799

ZINC:

ZINC000014881301

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).