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BioLiP

PDB CCD ID: B70
Number of entries in BioLiP: 1
Chemical formula: C16 H16 K3 O6 P S
InChI: InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
InChIKey: LBNUOQAEVSXSSE-UFRNLTNDSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K]
ACDLabs 10.04[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K]
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
CACTVS 3.341[K]O[P](=O)(O[K])[CH](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
CACTVS 3.341[K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K]
Name:tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
DrugBank: DB07424
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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