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BioLiP

PDB CCD ID: HN1
Number of entries in BioLiP: 0
Chemical formula: C19 H30 N5 O9 P
InChI: InChI=1S/C19H30N5O9P/c1-2-3-4-5-11(25)10-6-14(27)24-18(28)16-17(22-19(24)21-10)23(9-20-16)15-7-12(26)13(33-15)8-32-34(29,30)31/h9-15,25-27H,2-8H2,1H3,(H,21,22)(H2,29,30,31)/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKey: OOIOCUIVTIOESO-PKCACUDHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCC(C1CC(N2C(=O)c3c(n(cn3)C4CC(C(O4)COP(=O)(O)O)O)NC2=N1)O)O
CACTVS 3.370CCCCC[CH](O)[CH]1C[CH](O)N2C(=O)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3NC2=N1
CACTVS 3.370CCCCC[C@H](O)[C@@H]1C[C@@H](O)N2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3NC2=N1
OpenEye OEToolkits 1.7.2CCCCC[C@@H]([C@@H]1C[C@H](N2C(=O)c3c(n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)NC2=N1)O)O
ACDLabs 12.01O=P(O)(O)OCC4OC(n1cnc3c1NC2=NC(C(O)CCCCC)CC(O)N2C3=O)CC4O
Name:(6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
ZINC: ZINC000098209001
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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