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BioLiP

PDB CCD ID: ZZB
Number of entries in BioLiP: 1
Chemical formula: C19 H22 B F N6 O8 P
InChI: InChI=1S/C19H22BFN6O8P/c1-2-23-12-4-10-9(3-11(12)21)5-31-20(10)34-15-13(6-32-36(28,29)30)33-19(16(15)35-20)27-8-26-14-17(22)24-7-25-18(14)27/h3-4,7-8,13,15-16,19,23H,2,5-6H2,1H3,(H2,22,24,25)(H2,28,29,30)/q-1/t13-,15-,16-,19-,20+/m1/s1
InChIKey: KLENTOAZKNOXCI-JNRNKGNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F
OpenEye OEToolkits 1.5.0[B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
CACTVS 3.341CCNc1cc2c(CO[B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F
OpenEye OEToolkits 1.5.0[B@@-]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Name:[(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000263620651
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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