SEQ2FUN

BioLiP

PDB CCD ID: O05
Number of entries in BioLiP: 1
Chemical formula: C15 H26 N7 O9 P2
InChI: InChI=1S/C15H25N7O9P2/c16-12-9-13(20-15(19-12)21-3-1-17-2-4-21)22(6-18-9)14-11(24)10(23)8(31-14)5-30-33(28,29)7-32(25,26)27/h6,8,10-11,14,17,23-24H,1-5,7H2,(H,28,29)(H2,16,19,20)(H2,25,26,27)/p+1/t8-,10-,11-,14-/m1/s1
InChIKey: GUHCLCYLXMLIOC-IDTAVKCVSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N4CC[NH2+]CC4)N
CACTVS 3.385Nc1nc(nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4
CACTVS 3.385Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)N4CC[NH2+]CC4
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).