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BioLiP

PDB CCD ID: P1G
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N5 O8 P
InChI: InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1
InChIKey: HYAPEMYRVFIHDJ-QWEIRQIHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH]4O[CH](C[P](O)(O)=O)O[CH]34
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[C@@H](C[P](O)(O)=O)O[C@@H]34
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O)N=C(NC2=O)N
ACDLabs 10.04O=C4NC(=Nc1c4ncn1C3OC(C2OC(OC23)CP(=O)(O)O)CO)N
Name:((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID;
GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
DrugBank: DB04754
ZINC: ZINC000012504495
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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