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BioLiP

PDB CCD ID: VF5
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N5 O16 P4
InChI: InChI=1S/C10H15N5O16P4/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(28-34(22,23)29-6)3(27-9)1-26-33(20,21)31-35(24,25)30-32(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
InChIKey: RSYPFLCCTRWIKG-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)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[P](O)(O)=O)[C@H]4O[P](O)(=O)O[C@@H]34
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34
Name:[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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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