SEQ2FUN

BioLiP

PDB CCD ID: 830
Number of entries in BioLiP: 1
Chemical formula: C17 H18 K2 N O5 P
InChI: InChI=1S/C17H20NO5P.2K/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15;;/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
InChIKey: VIIVNJCQPLUIGT-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K])O[K]
CACTVS 3.341[K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]
ACDLabs 10.04[K]OP(=O)(O[K])CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
Name:dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate
ChEMBL: CHEMBL495624
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).