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BioLiP

PDB CCD ID: AYD
Number of entries in BioLiP: 2
Chemical formula: C11 H20 N4 O7 P2
InChI: InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+
InChIKey: DPGNBHAKLFOOJK-XBXARRHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)O)C
CACTVS 3.385CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O)/C
CACTVS 3.385CC(NCc1cnc(C)nc1N)=CCCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C
Name:4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE
ZINC: ZINC000103532947
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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