SEQ2FUN

BioLiP

PDB CCD ID: A1BEK
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N10 O20 P4
InChI: InChI=1S/C22H32N10O20P4/c1-30-7-32(18-11(30)19(35)29-22(24)28-18)20-13(34)12(33)8(48-20)3-46-54(39,40)51-56(43,44)52-55(41,42)47-4-9-14(50-53(36,37)38)15(45-2)21(49-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-34H,3-4H2,1-2H3,(H9-,23,24,25,26,28,29,35,36,37,38,39,40,41,42,43,44)/p+1/t8-,9-,12+,13-,14-,15+,20-,21-/m1/s1
InChIKey: WHPQIGRSCBTWGS-ZYCATJAISA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)OP(=O)(O)O)O)O
CACTVS 3.385CO[CH]1[CH](O[P](O)(O)=O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(N)ncnc56
OpenEye OEToolkits 3.1.0.0Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)n5cnc6c5ncnc6N)OC)OP(=O)(O)O)O)O
CACTVS 3.385CO[C@H]1[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56
ACDLabs 14.52NC1=Nc2c(C(=O)N1)n(C)c[n+]2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OC)C2OP(=O)(O)O)C(O)C1O
Name:[[(2~{R},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate;
m7Gppp(2'OMeA)p
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).