SEQ2FUN

BioLiP

PDB CCD ID: 0MW
Number of entries in BioLiP: 1
Chemical formula: C8 H21 N O6 P2
InChI: InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKey: QDLXIUDMSHZYCG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(CNCCCCCC)P(=O)(O)O
OpenEye OEToolkits 1.7.6CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
Name:[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
ChEMBL: CHEMBL259192
ZINC: ZINC000029060918
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).