BioLiP

PDB

BioLiP

PDB CCD ID:

UC1

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N O2 S

InChI:

InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

InChIKey:

YZHIXLCGPOTQNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
ACDLabs 10.04	S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
CACTVS 3.341	CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl

Name:

2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE;
UC781

ChEMBL:

CHEMBL54893

DrugBank:

DB05871

ZINC:

ZINC000006069063

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).