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BioLiP

PDB CCD ID: X6H
Number of entries in BioLiP: 0
Chemical formula: C13 H14 N5 O8 P
InChI: InChI=1S/C13H14N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h1-2,5-7,9,19H,3-4H2,(H,15,16,20)(H2,22,23,24)/t6-,7+,9+/m0/s1
InChIKey: NJGWJRXLEBYAKE-LKEWCRSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC(=O)NC4=Nc23
OpenEye OEToolkits 2.0.7c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CC(=O)NC4=Nc23
ACDLabs 12.01O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O
Name:(4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione
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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