BioLiP

PDB

BioLiP

PDB CCD ID:

E18

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O4 S2

InChI:

InChI=1S/C12H18N2O4S2/c1-14(2)8-9-19-12(13-18-20(15,16)17)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16,17)/b13-12-

InChIKey:

AJWBDCAFLSUABV-SEYXRHQNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CN(C)CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1
ACDLabs 10.04	O=S(=O)(O)O\N=C(/SCCN(C)C)Cc1ccccc1
OpenEye OEToolkits 1.6.1	CN(C)CCSC(=NOS(=O)(=O)O)Cc1ccccc1
CACTVS 3.352	CN(C)CCSC(Cc1ccccc1)=NO[S](O)(=O)=O
CACTVS 3.352	CN(C)CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O

Name:

2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

ZINC:

ZINC000058649997

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).