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BioLiP

PDB CCD ID: BH5
Number of entries in BioLiP: 6
Chemical formula: C20 H40 N2 O7 P2
InChI: InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)
InChIKey: BWBSGQBVVSKFMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
ACDLabs 12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
Name:hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
ChEMBL: CHEMBL2338367
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).
  • 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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