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BioLiP

PDB CCD ID: GN3
Number of entries in BioLiP: 1
Chemical formula: C10 H18 N6 O16 P4
InChI: InChI=1S/C10H18N6O16P4/c11-10-13-7-4(8(18)14-10)12-2-16(7)9-5(17)6(31-34(22,23)15-33(19,20)21)3(30-9)1-29-36(27,28)32-35(24,25)26/h2-3,5-6,9,17H,1H2,(H,27,28)(H2,24,25,26)(H3,11,13,14,18)(H4,15,19,20,21,22,23)/t3-,5-,6-,9-/m1/s1
InChIKey: XBDJLYDZMOIGRH-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(NP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)N[P](O)(O)=O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)N[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(NP(=O)(O)O)O)O)N=C(NC2=O)N
Name:[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
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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