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BioLiP

PDB CCD ID: 8XZ
Number of entries in BioLiP: 2
Chemical formula: C13 H19 O4 P S
InChI: InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1
InChIKey: YKOSPDLKXQRIKT-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O
CACTVS 3.385CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
Name:[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-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).
  • 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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