SEQ2FUN

BioLiP

PDB CCD ID: 702
Number of entries in BioLiP: 1
Chemical formula: C23 H25 O7 P S
InChI: InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1
InChIKey: ZMOCESLEEQXYRI-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
CACTVS 3.352O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O
Name:(1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid
ZINC: ZINC000013746416
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).