data_AGO
# 
_chem_comp.id                                    AGO 
_chem_comp.name                                  "2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N7 O14 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        653.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3HYT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
AGO "CM'"  "CM'"  C 0 1 N N N -33.461 30.964 0.894  -5.321 6.199  2.030  "CM'"  AGO 1  
AGO "N2'"  "N2'"  N 0 1 N N N -31.998 30.837 1.004  -4.690 5.057  1.363  "N2'"  AGO 2  
AGO "C2'"  "C2'"  C 0 1 Y N N -31.216 31.010 -0.064 -4.326 5.147  0.027  "C2'"  AGO 3  
AGO "C3'"  "C3'"  C 0 1 Y N N -30.814 32.301 -0.427 -4.664 6.273  -0.715 "C3'"  AGO 4  
AGO "C4'"  "C4'"  C 0 1 Y N N -29.993 32.501 -1.540 -4.301 6.360  -2.043 "C4'"  AGO 5  
AGO "C5'"  "C5'"  C 0 1 Y N N -29.569 31.407 -2.294 -3.598 5.330  -2.648 "C5'"  AGO 6  
AGO "C6'"  "C6'"  C 0 1 Y N N -29.965 30.118 -1.932 -3.254 4.206  -1.930 "C6'"  AGO 7  
AGO "C1'"  "C1'"  C 0 1 Y N N -30.790 29.913 -0.821 -3.609 4.104  -0.582 "C1'"  AGO 8  
AGO "C'"   "C'"   C 0 1 N N N -31.203 28.482 -0.443 -3.238 2.908  0.194  "C'"   AGO 9  
AGO "O1'"  "O1'"  O 0 1 N N N -32.354 28.218 -0.095 -3.638 2.776  1.334  "O1'"  AGO 10 
AGO "O3'"  "O3'"  O 0 1 N N N -30.247 27.512 -0.442 -2.457 1.961  -0.360 "O3'"  AGO 11 
AGO C3B    C3B    C 0 1 N N R -30.486 26.341 -1.267 -2.132 0.809  0.463  C3B    AGO 12 
AGO C2B    C2B    C 0 1 N N N -30.933 26.582 -2.702 -3.152 -0.299 0.253  C2B    AGO 13 
AGO "O2'"  "O2'"  O 0 1 N N N -32.097 26.660 -3.089 -4.338 -0.262 0.477  "O2'"  AGO 14 
AGO C4B    C4B    C 0 1 N N R -29.067 25.794 -1.446 -0.792 0.185  0.014  C4B    AGO 15 
AGO C5B    C5B    C 0 1 N N N -28.973 24.322 -1.009 0.347  0.654  0.923  C5B    AGO 16 
AGO "O5'"  "O5'"  O 0 1 N N N -29.871 23.492 -1.760 1.590  0.159  0.421  "O5'"  AGO 17 
AGO PA     PA     P 0 1 N N R -30.348 22.064 -1.205 3.003  0.459  1.131  PA     AGO 18 
AGO O1A    O1A    O 0 1 N N N -31.288 21.482 -2.184 3.032  -0.234 2.584  O1A    AGO 19 
AGO O2A    O2A    O 0 1 N N N -30.762 22.196 0.205  3.181  1.921  1.278  O2A    AGO 20 
AGO O3A    O3A    O 0 1 N N N -28.970 21.241 -1.242 4.195  -0.139 0.228  O3A    AGO 21 
AGO PB     PB     P 0 1 N N R -28.811 19.836 -0.496 5.791  0.074  0.199  PB     AGO 22 
AGO O1B    O1B    O 0 1 N N N -27.793 19.062 -1.228 6.365  -0.322 1.504  O1B    AGO 23 
AGO O2B    O2B    O 0 1 N N N -30.147 19.250 -0.280 6.120  1.624  -0.084 O2B    AGO 24 
AGO N3B    N3B    N 0 1 N N N -28.182 20.308 0.931  6.460  -0.874 -1.020 N3B    AGO 25 
AGO PG     PG     P 0 1 N N N -28.131 19.124 2.064  8.131  -0.680 -1.085 PG     AGO 26 
AGO O2G    O2G    O 0 1 N N N -26.969 18.093 1.624  8.777  -1.118 0.323  O2G    AGO 27 
AGO O3G    O3G    O 0 1 N N N -27.537 19.849 3.393  8.733  -1.601 -2.261 O3G    AGO 28 
AGO O1G    O1G    O 0 1 N N N -29.430 18.458 2.322  8.453  0.739  -1.356 O1G    AGO 29 
AGO "O4'"  "O4'"  O 0 1 N N N -28.695 25.922 -2.860 -0.996 -1.239 0.153  "O4'"  AGO 30 
AGO C1B    C1B    C 0 1 N N R -29.698 26.684 -3.580 -2.348 -1.464 -0.301 C1B    AGO 31 
AGO N9     N9     N 0 1 Y N N -29.800 25.999 -4.895 -2.858 -2.731 0.228  N9     AGO 32 
AGO C8     C8     C 0 1 Y N N -30.110 24.716 -5.084 -2.380 -3.402 1.316  C8     AGO 33 
AGO N7     N7     N 0 1 Y N N -30.092 24.438 -6.388 -3.068 -4.490 1.501  N7     AGO 34 
AGO C5     C5     C 0 1 Y N N -29.761 25.548 -7.040 -4.025 -4.584 0.545  C5     AGO 35 
AGO C4     C4     C 0 1 Y N N -29.569 26.545 -6.089 -3.904 -3.456 -0.275 C4     AGO 36 
AGO N3     N3     N 0 1 N N N -29.223 27.790 -6.468 -4.741 -3.294 -1.306 N3     AGO 37 
AGO C2     C2     C 0 1 N N N -29.054 28.108 -7.765 -5.681 -4.176 -1.563 C2     AGO 38 
AGO N2     N2     N 0 1 N N N -28.712 29.346 -8.109 -6.516 -3.967 -2.632 N2     AGO 39 
AGO N1     N1     N 0 1 N N N -29.235 27.139 -8.763 -5.851 -5.291 -0.799 N1     AGO 40 
AGO C6     C6     C 0 1 N N N -29.595 25.840 -8.391 -5.038 -5.527 0.254  C6     AGO 41 
AGO O6     O6     O 0 1 N N N -29.757 24.976 -9.252 -5.183 -6.521 0.945  O6     AGO 42 
AGO "HM'"  "HM'"  H 0 1 N N N -33.904 30.996 1.901  -4.648 7.056  1.997  "HM'"  AGO 43 
AGO "HM'A" "HM'A" H 0 0 N N N -33.709 31.890 0.355  -6.251 6.449  1.520  "HM'A" AGO 44 
AGO "HM'B" "HM'B" H 0 0 N N N -33.863 30.101 0.344  -5.533 5.943  3.068  "HM'B" AGO 45 
AGO "HN2'" "HN2'" H 0 0 N N N -31.712 31.529 1.667  -4.527 4.238  1.856  "HN2'" AGO 46 
AGO "H3'"  "H3'"  H 0 1 N N N -31.141 33.148 0.157  -5.212 7.080  -0.251 "H3'"  AGO 47 
AGO "H4'"  "H4'"  H 0 1 N N N -29.688 33.500 -1.815 -4.566 7.237  -2.615 "H4'"  AGO 48 
AGO "H5'"  "H5'"  H 0 1 N N N -28.936 31.557 -3.156 -3.320 5.408  -3.688 "H5'"  AGO 49 
AGO "H6'"  "H6'"  H 0 1 N N N -29.632 29.272 -2.515 -2.707 3.406  -2.407 "H6'"  AGO 50 
AGO H3B    H3B    H 0 1 N N N -31.272 25.743 -0.783 -2.089 1.094  1.514  H3B    AGO 51 
AGO H4B    H4B    H 0 1 N N N -28.377 26.371 -0.812 -0.581 0.443  -1.024 H4B    AGO 52 
AGO H5B    H5B    H 0 1 N N N -27.944 23.969 -1.172 0.370  1.743  0.943  H5B    AGO 53 
AGO H5BA   H5BA   H 0 0 N N N -29.250 24.258 0.054  0.185  0.275  1.932  H5BA   AGO 54 
AGO HO1A   HO1A   H 0 0 N N N -32.136 21.357 -1.774 2.920  -1.194 2.564  HO1A   AGO 55 
AGO HO2B   HO2B   H 0 0 N N N -30.291 19.124 0.650  5.773  1.953  -0.924 HO2B   AGO 56 
AGO HN3B   HN3B   H 0 0 N N N -27.246 20.619 0.768  6.213  -1.845 -0.900 HN3B   AGO 57 
AGO HO2G   HO2G   H 0 0 N N N -27.058 17.891 0.700  8.606  -2.038 0.565  HO2G   AGO 58 
AGO HO3G   HO3G   H 0 0 N N N -27.421 19.204 4.081  9.693  -1.539 -2.356 HO3G   AGO 59 
AGO H1B    H1B    H 0 1 N N N -29.505 27.750 -3.772 -2.386 -1.465 -1.391 H1B    AGO 60 
AGO H8     H8     H 0 1 N N N -30.341 24.010 -4.300 -1.554 -3.078 1.932  H8     AGO 61 
AGO HN2    HN2    H 0 1 N N N -28.626 29.421 -9.102 -6.407 -3.178 -3.186 HN2    AGO 62 
AGO HN2A   HN2A   H 0 0 N N N -28.562 30.096 -7.465 -7.215 -4.609 -2.835 HN2A   AGO 63 
AGO HN1    HN1    H 0 1 N N N -29.108 27.374 -9.727 -6.555 -5.922 -1.016 HN1    AGO 64 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
AGO "CM'" "N2'"  SING N N 1  
AGO "N2'" "C2'"  SING N N 2  
AGO "C2'" "C3'"  DOUB Y N 3  
AGO "C2'" "C1'"  SING Y N 4  
AGO "C3'" "C4'"  SING Y N 5  
AGO "C4'" "C5'"  DOUB Y N 6  
AGO "C5'" "C6'"  SING Y N 7  
AGO "C6'" "C1'"  DOUB Y N 8  
AGO "C1'" "C'"   SING N N 9  
AGO "C'"  "O1'"  DOUB N N 10 
AGO "C'"  "O3'"  SING N N 11 
AGO "O3'" C3B    SING N N 12 
AGO C3B   C2B    SING N N 13 
AGO C3B   C4B    SING N N 14 
AGO C2B   "O2'"  DOUB N N 15 
AGO C2B   C1B    SING N N 16 
AGO C4B   C5B    SING N N 17 
AGO C4B   "O4'"  SING N N 18 
AGO C5B   "O5'"  SING N N 19 
AGO "O5'" PA     SING N N 20 
AGO PA    O1A    SING N N 21 
AGO PA    O2A    DOUB N N 22 
AGO PA    O3A    SING N N 23 
AGO O3A   PB     SING N N 24 
AGO PB    O1B    DOUB N N 25 
AGO PB    O2B    SING N N 26 
AGO PB    N3B    SING N N 27 
AGO N3B   PG     SING N N 28 
AGO PG    O2G    SING N N 29 
AGO PG    O3G    SING N N 30 
AGO PG    O1G    DOUB N N 31 
AGO "O4'" C1B    SING N N 32 
AGO C1B   N9     SING N N 33 
AGO N9    C8     SING Y N 34 
AGO N9    C4     SING Y N 35 
AGO C8    N7     DOUB Y N 36 
AGO N7    C5     SING Y N 37 
AGO C5    C4     DOUB Y N 38 
AGO C5    C6     SING N N 39 
AGO C4    N3     SING N N 40 
AGO N3    C2     DOUB N N 41 
AGO C2    N2     SING N N 42 
AGO C2    N1     SING N N 43 
AGO N1    C6     SING N N 44 
AGO C6    O6     DOUB N N 45 
AGO "CM'" "HM'"  SING N N 46 
AGO "CM'" "HM'A" SING N N 47 
AGO "CM'" "HM'B" SING N N 48 
AGO "N2'" "HN2'" SING N N 49 
AGO "C3'" "H3'"  SING N N 50 
AGO "C4'" "H4'"  SING N N 51 
AGO "C5'" "H5'"  SING N N 52 
AGO "C6'" "H6'"  SING N N 53 
AGO C3B   H3B    SING N N 54 
AGO C4B   H4B    SING N N 55 
AGO C5B   H5B    SING N N 56 
AGO C5B   H5BA   SING N N 57 
AGO O1A   HO1A   SING N N 58 
AGO O2B   HO2B   SING N N 59 
AGO N3B   HN3B   SING N N 60 
AGO O2G   HO2G   SING N N 61 
AGO O3G   HO3G   SING N N 62 
AGO C1B   H1B    SING N N 63 
AGO C8    H8     SING N N 64 
AGO N2    HN2    SING N N 65 
AGO N2    HN2A   SING N N 66 
AGO N1    HN1    SING N N 67 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
AGO SMILES           ACDLabs              10.04 "O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O" 
AGO SMILES_CANONICAL CACTVS               3.341 "CNc1ccccc1C(=O)O[C@@H]2[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O" 
AGO SMILES           CACTVS               3.341 "CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)NC(=Nc34)N)C2=O" 
AGO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2=O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O" 
AGO SMILES           "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O" 
AGO InChI            InChI                1.03  
"InChI=1S/C18H22N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,13,16,20H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,13-,16-/m1/s1" 
AGO InChIKey         InChI                1.03  RVBPPAHXMWBKDD-CKUKBARFSA-N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
AGO "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one" 
AGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-4-oxo-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AGO "Create component"     2009-08-06 PDBJ 
AGO "Modify aromatic_flag" 2011-06-04 RCSB 
AGO "Modify descriptor"    2011-06-04 RCSB 
# 
