BioLiP

PDB

BioLiP

PDB CCD ID:

7BI

Number of entries in BioLiP:

Chemical formula:

C7 H13 O4 S

InChI:

InChI=1S/C7H12O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h3-4H2,1-2H3,(H2-,8,9,10,11)/p+1/b6-5-

InChIKey:

OURROQZHBYSLDP-WAYWQWQTSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[S+](C)CC\C(O)=C(O)/C(O)=O
OpenEye OEToolkits 2.0.7	C[S+](C)CCC(=C(C(=O)O)O)O
CACTVS 3.385	C[S+](C)CCC(O)=C(O)C(O)=O
OpenEye OEToolkits 2.0.7	C[S+](C)CC/C(=C(\C(=O)O)/O)/O

Name:

dimethyl-[(Z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium

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).