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BioLiP

PDB CCD ID: N1Z
Number of entries in BioLiP: 1
Chemical formula: C13 H26 N2 O7 P2
InChI: InChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)
InChIKey: AZKPHAACXOXPFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
ACDLabs 12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)C[C@@](O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.385CCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
CACTVS 3.385CCCCCCCC[n+]1ccn(C[C@@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
Name:hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
ChEMBL: CHEMBL2338360
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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