BioLiP

PDB

BioLiP

PDB CCD ID:

VST

Number of entries in BioLiP:

Chemical formula:

C10 H10 F N O3 S

InChI:

InChI=1S/C10H10FNO3S/c1-15-12-9-4-5-16(13,14)10-3-2-7(11)6-8(9)10/h2-3,6H,4-5H2,1H3/b12-9-

InChIKey:

DVTCQRPNMVTBIK-XFXZXTDPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CON=C1CC[S](=O)(=O)c2ccc(F)cc12
OpenEye OEToolkits 2.0.7	CON=C1CCS(=O)(=O)c2c1cc(cc2)F
OpenEye OEToolkits 2.0.7	CO/N=C\1/CCS(=O)(=O)c2c1cc(cc2)F
ACDLabs 12.01	Fc1ccc2c(c1)C(/CCS2(=O)=O)=N\OC
CACTVS 3.385	CO\N=C/1CC[S](=O)(=O)c2ccc(F)cc/12

Name:

(4Z)-6-fluoro-4-(methoxyimino)-3,4-dihydro-1-benzothiopyran-1,1(2H)-dione

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).