BioLiP

PDB

BioLiP

PDB CCD ID:

B70

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(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 1.5.0	c1ccc(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, Lydia 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).