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BioLiP

PDB CCD ID: 4GA
Number of entries in BioLiP: 3
Chemical formula: C9 H19 N2 O7 P2
InChI: InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKey: JCMWHMYRNYPQAZ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC
CACTVS 3.370CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
Name:1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium
ZINC: ZINC000095589259
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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