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BioLiP

PDB CCD ID: FA2
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N5 O6 P
InChI: InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
InChIKey: IJEJRDCFMFEDGL-AFEQZKEHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](CO3)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(O)=O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3OC[C@H](O[P](O)(O)=O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(CO3)OP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OC3COC(n2cnc1c(ncnc12)N)C3O
Name:5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL DIHYDROGEN PHOSPHATE
DrugBank: DB02454
ZINC: ZINC000058638540
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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