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BioLiP

PDB CCD ID: 8XW
Number of entries in BioLiP: 2
Chemical formula: C14 H21 O4 P S
InChI: InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1
InChIKey: BAPUELVGVSGCDR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[C@@H](CCCCc1ccccc1)[P](O)(O)=O
Name:[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic 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)(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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