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BioLiP

PDB CCD ID: AJ3
Number of entries in BioLiP: 1
Chemical formula: C6 H10 O S2
InChI: InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
InChIKey: HSVQDVSVQIMRSS-CDAZIORVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5C=CC[S@@](=O)C/C=C/S
CACTVS 3.385S\C=C\C[S@](=O)CC=C
ACDLabs 10.04O=S(C\C=C)C\C=C\S
OpenEye OEToolkits 1.7.5C=CCS(=O)CC=CS
CACTVS 3.385SC=CC[S](=O)CC=C
Name:3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
DrugBank: DB02895
ZINC: ZINC000107542914
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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