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 #