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BioLiP

PDB CCD ID: 8XG
Number of entries in BioLiP: 0
Chemical formula: C10 H14 N5 O8 P
InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m1/s1
InChIKey: RQFCJASXJCIDSX-FTWQFJAYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O
ACDLabs 12.01P(=O)(O)(O)OCC3OC(n1cnc2c1N=C(NC2=O)N)C(C3O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Name:2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
ChEMBL: CHEMBL2364560
ZINC: ZINC000016546189
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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