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BioLiP

PDB CCD ID: LCA
Number of entries in BioLiP: 0
Chemical formula: C11 H14 N5 O7 P
InChI: InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1
InChIKey: OBTOXYBRQOXRBH-LRMGWDNHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC43OC(n1cnc2c(ncnc12)N)C(OC3)C4O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O
Name:[(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000034940869
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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