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BioLiP

PDB CCD ID: ECJ
Number of entries in BioLiP: 3
Chemical formula: C10 H13 N5 O16 P4
InChI: InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1
InChIKey: CDOGMROMDFBAJR-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N
ACDLabs 12.01C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3OC(=C(O[P](O)(=O)O[P](O)(O)=O)C3=O)CO[P](O)(=O)O[P](O)(O)=O
Name:(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
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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