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BioLiP

PDB CCD ID: BIS
Number of entries in BioLiP: 1
Chemical formula: C15 H22 F4 N5 O12 P3
InChI: InChI=1S/C15H22F4N5O12P3/c16-14(17,37(27,28)29)2-1-3-15(18,19)38(30,31)36-39(32,33)34-4-7-9(25)10(26)13(35-7)24-6-23-8-11(20)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,30,31)(H,32,33)(H2,20,21,22)(H2,27,28,29)/t7-,9-,10-,13-/m1/s1
InChIKey: VWQBAZQMKBHYJA-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C(F)(F)CCCC(F)(F)[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)C(F)(F)CCCC(F)(F)[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N
ACDLabs 10.04FC(F)(P(=O)(O)O)CCCC(F)(F)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Name:1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLATE ESTER
ChEMBL: CHEMBL1160562
ZINC: ZINC000024411934
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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