SEQ2FUN

BioLiP

PDB CCD ID: GRP
Number of entries in BioLiP: 0
Chemical formula: C24 H34 N7 O18 P3
InChI: InChI=1S/C24H34N7O18P3/c1-9-17(33)12(11(4-26-9)6-44-50(37,38)39)5-27-13-3-14(32)23(46-10(13)2)48-52(42,43)49-51(40,41)45-7-15-18(34)19(35)22(47-15)31-8-28-16-20(31)29-24(25)30-21(16)36/h4-5,8,10,13-15,18-19,22-23,32-35H,3,6-7H2,1-2H3,(H,40,41)(H,42,43)(H2,37,38,39)(H3,25,29,30,36)/b27-5-/t10-,13+,14+,15-,18-,19-,22-,23-/m1/s1
InChIKey: NJFQSOKHMSGVAE-UQPWFEBUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)C[CH]1N=Cc5c(O)c(C)ncc5CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\[C@H]2C[C@@H]([C@H](O[C@@H]2C)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)O)O
CACTVS 3.370C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)C[C@@H]1N=Cc5c(O)c(C)ncc5CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(C(OC2C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)O)O
ACDLabs 12.01O=C5NC(=Nc1c5ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(/N=C\c3c(cnc(c3O)C)COP(=O)(O)O)CC4O)C)O)O)N
Name:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate
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).