SEQ2FUN

BioLiP

PDB CCD ID: B65
Number of entries in BioLiP: 7
Chemical formula: C16 H19 O7 P S
InChI: InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKey: RCGCZPXSRLLKCK-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O
CACTVS 3.341O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
Name:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid;
BPH-652
ChEMBL: CHEMBL1207949
DrugBank: DB07420
ZINC: ZINC000024954499
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).