BioLiP

PDB

BioLiP

PDB CCD ID:

SEH

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S2

InChI:

InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-

InChIKey:

VZFUNHITNWTQFU-KHPPLWFESA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCSC(Cc1ccccc1)=NO[S](O)(=O)=O
ACDLabs 10.04	O=S(=O)(O)O\N=C(/SCC)Cc1ccccc1
OpenEye OEToolkits 1.5.0	CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1
OpenEye OEToolkits 1.5.0	CCSC(=NOS(=O)(=O)O)Cc1ccccc1
CACTVS 3.341	CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O

Name:

S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE;
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

DrugBank:

DB04779

ZINC:

ZINC000012504511

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).