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BioLiP

PDB CCD ID: WWE
Number of entries in BioLiP: 2
Chemical formula: C17 H34 O2 S
InChI: InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(2,3)15-16(18)19/h4-15H2,1-3H3,(H,18,19)
InChIKey: FVOHTIJLQOWWCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCSC(C)(C)CC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCSC(C)(C)CC(=O)O
Name:3-dodecylsulfanyl-3-methyl-butanoic acid
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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