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BioLiP

PDB CCD ID: 7BI
Number of entries in BioLiP: 4
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:
SoftwareSMILES
CACTVS 3.385C[S+](C)CC\C(O)=C(O)/C(O)=O
OpenEye OEToolkits 2.0.7C[S+](C)CCC(=C(C(=O)O)O)O
CACTVS 3.385C[S+](C)CCC(O)=C(O)C(O)=O
OpenEye OEToolkits 2.0.7C[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, Peter L 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).

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