data_A3G # _chem_comp.id A3G _chem_comp.name "3'-deoxy-3'-(glycylamino)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-18 _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 323.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3G _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 3PD4 _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 A3G C C C 0 1 N N N 10.361 3.035 -13.258 -4.119 1.002 -0.132 C A3G 1 A3G N N N 0 1 N N N 9.400 0.827 -12.781 -6.323 1.981 0.165 N A3G 2 A3G O O O 0 1 N N N 11.711 3.103 -13.106 -4.693 0.156 -0.784 O A3G 3 A3G N1 N1 N 0 1 Y N N 16.256 5.547 -16.351 4.942 1.679 0.292 N1 A3G 4 A3G C2 C2 C 0 1 Y N N 15.584 4.411 -16.297 3.808 2.263 0.635 C2 A3G 5 A3G N3 N3 N 0 1 Y N N 14.288 4.354 -16.551 2.655 1.629 0.623 N3 A3G 6 A3G C4 C4 C 0 1 Y N N 13.606 5.463 -16.868 2.587 0.352 0.259 C4 A3G 7 A3G C5 C5 C 0 1 Y N N 14.277 6.676 -16.929 3.766 -0.315 -0.115 C5 A3G 8 A3G C6 C6 C 0 1 Y N N 15.641 6.695 -16.667 4.973 0.405 -0.086 C6 A3G 9 A3G N6 N6 N 0 1 N N N 16.331 7.825 -16.789 6.166 -0.198 -0.444 N6 A3G 10 A3G N7 N7 N 0 1 Y N N 13.391 7.610 -17.260 3.422 -1.585 -0.435 N7 A3G 11 A3G C8 C8 C 0 1 Y N N 12.211 7.012 -17.408 2.138 -1.737 -0.285 C8 A3G 12 A3G N8 N8 N 0 1 N N N 9.684 3.671 -14.211 -2.783 0.935 0.031 N8 A3G 13 A3G N9 N9 N 0 1 Y N N 12.336 5.706 -17.180 1.578 -0.570 0.142 N9 A3G 14 A3G CA CA C 0 1 N N N 9.572 2.190 -12.256 -4.899 2.131 0.492 CA A3G 15 A3G "C1'" "C1'" C 0 1 N N R 11.255 4.710 -17.369 0.159 -0.342 0.424 "C1'" A3G 16 A3G "C2'" "C2'" C 0 1 N N R 11.155 3.700 -16.224 -0.553 0.265 -0.812 "C2'" A3G 17 A3G "O2'" "O2'" O 0 1 N N N 10.386 2.575 -16.657 -0.429 1.689 -0.824 "O2'" A3G 18 A3G "C3'" "C3'" C 0 1 N N S 10.328 4.511 -15.232 -2.024 -0.159 -0.580 "C3'" A3G 19 A3G "C4'" "C4'" C 0 1 N N S 9.280 5.098 -16.177 -1.924 -1.353 0.389 "C4'" A3G 20 A3G "O4'" "O4'" O 0 1 N N N 10.009 5.430 -17.373 -0.527 -1.596 0.626 "O4'" A3G 21 A3G "C5'" "C5'" C 0 1 N N N 8.709 6.374 -15.557 -2.568 -2.590 -0.242 "C5'" A3G 22 A3G "O5'" "O5'" O 0 1 N N N 9.776 7.296 -15.318 -2.575 -3.659 0.706 "O5'" A3G 23 A3G HN HN H 0 1 N N N 8.884 0.279 -12.123 -6.668 1.079 0.458 HN A3G 24 A3G HNA HNA H 0 1 N N N 8.902 0.864 -13.647 -6.867 2.727 0.572 HNA A3G 25 A3G H2 H2 H 0 1 N N N 16.108 3.503 -16.038 3.828 3.300 0.936 H2 A3G 26 A3G HN6 HN6 H 0 1 N N N 17.299 7.646 -16.612 6.992 0.309 -0.421 HN6 A3G 27 A3G HN6A HN6A H 0 0 N N N 16.222 8.183 -17.716 6.175 -1.129 -0.718 HN6A A3G 28 A3G H8 H8 H 0 1 N N N 11.291 7.511 -17.673 1.597 -2.652 -0.471 H8 A3G 29 A3G HN8 HN8 H 0 1 N N N 8.689 3.573 -14.234 -2.323 1.612 0.553 HN8 A3G 30 A3G HA HA H 0 1 N N N 10.120 2.147 -11.303 -4.770 2.107 1.574 HA A3G 31 A3G HAA HAA H 0 1 N N N 8.584 2.645 -12.093 -4.534 3.082 0.104 HAA A3G 32 A3G "H1'" "H1'" H 0 1 N N N 11.470 4.164 -18.299 0.040 0.307 1.292 "H1'" A3G 33 A3G "H2'" "H2'" H 0 1 N N N 12.114 3.317 -15.845 -0.165 -0.165 -1.735 "H2'" A3G 34 A3G "HO2'" "HO2'" H 0 0 N N N 10.321 1.944 -15.950 0.484 2.003 -0.877 "HO2'" A3G 35 A3G "H3'" "H3'" H 0 1 N N N 10.915 5.237 -14.651 -2.486 -0.464 -1.519 "H3'" A3G 36 A3G "H4'" "H4'" H 0 1 N N N 8.448 4.406 -16.373 -2.423 -1.112 1.327 "H4'" A3G 37 A3G "H5'" "H5'" H 0 1 N N N 7.979 6.825 -16.246 -3.592 -2.357 -0.535 "H5'" A3G 38 A3G "H5'A" "H5'A" H 0 0 N N N 8.211 6.132 -14.607 -1.997 -2.888 -1.122 "H5'A" A3G 39 A3G "HO5'" "HO5'" H 0 0 N N N 9.428 8.091 -14.933 -2.970 -4.477 0.373 "HO5'" A3G 40 # 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 A3G C O DOUB N N 1 A3G C N8 SING N N 2 A3G C CA SING N N 3 A3G N CA SING N N 4 A3G N1 C2 DOUB Y N 5 A3G N1 C6 SING Y N 6 A3G C2 N3 SING Y N 7 A3G N3 C4 DOUB Y N 8 A3G C4 C5 SING Y N 9 A3G C4 N9 SING Y N 10 A3G C5 C6 DOUB Y N 11 A3G C5 N7 SING Y N 12 A3G C6 N6 SING N N 13 A3G N7 C8 DOUB Y N 14 A3G C8 N9 SING Y N 15 A3G N8 "C3'" SING N N 16 A3G N9 "C1'" SING N N 17 A3G "C1'" "C2'" SING N N 18 A3G "C1'" "O4'" SING N N 19 A3G "C2'" "O2'" SING N N 20 A3G "C2'" "C3'" SING N N 21 A3G "C3'" "C4'" SING N N 22 A3G "C4'" "O4'" SING N N 23 A3G "C4'" "C5'" SING N N 24 A3G "C5'" "O5'" SING N N 25 A3G N HN SING N N 26 A3G N HNA SING N N 27 A3G C2 H2 SING N N 28 A3G N6 HN6 SING N N 29 A3G N6 HN6A SING N N 30 A3G C8 H8 SING N N 31 A3G N8 HN8 SING N N 32 A3G CA HA SING N N 33 A3G CA HAA SING N N 34 A3G "C1'" "H1'" SING N N 35 A3G "C2'" "H2'" SING N N 36 A3G "O2'" "HO2'" SING N N 37 A3G "C3'" "H3'" SING N N 38 A3G "C4'" "H4'" SING N N 39 A3G "C5'" "H5'" SING N N 40 A3G "C5'" "H5'A" SING N N 41 A3G "O5'" "HO5'" SING N N 42 # 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 A3G SMILES ACDLabs 12.01 "O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)CN" A3G SMILES_CANONICAL CACTVS 3.370 "NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23" A3G SMILES CACTVS 3.370 "NCC(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23" A3G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)CN)O)N" A3G SMILES "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N" A3G InChI InChI 1.03 "InChI=1S/C12H17N7O4/c13-1-6(21)18-7-5(2-20)23-12(9(7)22)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,20,22H,1-2,13H2,(H,18,21)(H2,14,15,16)/t5-,7-,9-,12-/m1/s1" A3G InChIKey InChI 1.03 XJJYXFHVLHMVGL-MUIQIWNUSA-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 A3G "SYSTEMATIC NAME" ACDLabs 12.01 "3'-deoxy-3'-(glycylamino)adenosine" A3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-azanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A3G "Create component" 2010-11-18 PDBJ A3G "Modify aromatic_flag" 2011-06-04 RCSB A3G "Modify descriptor" 2011-06-04 RCSB #