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BioLiP

PDB CCD ID: 440
Number of entries in BioLiP: 1
Chemical formula: C13 H16 O3 S2
InChI: InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)CCCS
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS
ACDLabs 10.04O=S(=O)(c1ccc(OCC#CC)cc1)CCCS
Name:3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
ChEMBL: CHEMBL402747
DrugBank: DB07079
ZINC: ZINC000024961483
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)(download the PDF file).
  • 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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