SEQ2FUN

BioLiP

PDB CCD ID: A1CWA
Number of entries in BioLiP: 0
Chemical formula: C13 H17 N8 O6 P
InChI: InChI=1S/C13H17N8O6P/c14-12-18-10-9(11(23)19-12)17-5-20(10)8-3-6(22)7(27-8)4-26-28(24,25)21-2-1-16-13(21)15/h1-2,5-8,22H,3-4H2,(H2,15,16)(H,24,25)(H3,14,18,19,23)/t6-,7+,8+/m0/s1
InChIKey: UDDIXTSYRLRNQW-XLPZGREQSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Nc1nccn1P(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O
OpenEye OEToolkits 3.1.0.0c1cn(c(n1)N)P(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O
OpenEye OEToolkits 3.1.0.0c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4ccnc4N)O3
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)n4ccnc4N)O3
Name:(2-azanylimidazol-1-yl)-[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy]phosphinic acid;
5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]-2'-deoxyguanosine
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).