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BioLiP

PDB CCD ID: XPT
Number of entries in BioLiP: 2
Chemical formula: C9 H21 Cl S
InChI: InChI=1S/C9H21ClS/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3
InChIKey: OKMMYIYQBZXYLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC[S](Cl)(CCC)CCC
ACDLabs 12.01ClS(CCC)(CCC)CCC
OpenEye OEToolkits 1.7.0CCCS(CCC)(CCC)Cl
Name:1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
ZINC: ZINC000103561531
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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