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BioLiP

PDB CCD ID: B69
Number of entries in BioLiP: 1
Chemical formula: C20 H24 K3 O6 P S
InChI: InChI=1S/C20H27O6PS.3K/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t20-;;;/m1.../s1
InChIKey: MZUUWLQAPQOTAR-BOPOOPDGSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]
CACTVS 3.341CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2
CACTVS 3.341CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2
ACDLabs 10.04[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccc(cc2)CCCC)S(=O)(=O)O[K]
OpenEye OEToolkits 1.5.0CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
Name:tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
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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