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BioLiP

PDB CCD ID: DAQ
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Be F3 N3 O11 P2
InChI: InChI=1S/C9H13N3O11P2.Be.3FH/c13-11(14)7-2-3-8(9(6-7)12(15)16)10-4-1-5-22-25(20,21)23-24(17,18)19;;;;/h2-3,6,10H,1,4-5H2,(H,20,21)(H2,17,18,19);;3*1H/q;+4;;;/p-4
InChIKey: UUXVZUKSMSCFOH-UHFFFAOYSA-J
SMILES:
SoftwareSMILES
CACTVS 3.341O[P](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P](O)(=O)O[Be](F)(F)F
CACTVS 3.341O[P@](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P@@](O)(=O)O[Be](F)(F)F
OpenEye OEToolkits 1.5.0[Be](OP(=O)(O)OP(=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F
OpenEye OEToolkits 1.5.0[Be](O[P@@](=O)(O)O[P@](=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F
Name:O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
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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