data_AOO # _chem_comp.id AOO _chem_comp.name "N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Atraton _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 211.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOO _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 3LSC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 AOO N1 N1 N 0 1 Y N N 33.203 36.728 2.612 -1.363 0.651 -0.039 N1 AOO 1 AOO C2 C2 C 0 1 Y N N 33.107 37.821 1.879 -0.258 1.386 -0.088 C2 AOO 2 AOO N3 N3 N 0 1 Y N N 33.809 38.937 2.200 0.932 0.798 -0.105 N3 AOO 3 AOO C4 C4 C 0 1 Y N N 34.630 38.902 3.296 1.018 -0.529 -0.071 C4 AOO 4 AOO N5 N5 N 0 1 Y N N 34.738 37.786 4.034 -0.087 -1.265 -0.022 N5 AOO 5 AOO C6 C6 C 0 1 Y N N 34.049 36.721 3.734 -1.278 -0.675 -0.006 C6 AOO 6 AOO N7 N7 N 0 1 N N N 35.472 39.956 3.742 2.255 -1.140 -0.089 N7 AOO 7 AOO C8 C8 C 0 1 N N N 36.571 40.364 4.565 3.473 -0.328 -0.144 C8 AOO 8 AOO C9 C9 C 0 1 N N N 36.700 41.825 4.848 3.866 0.097 1.272 C9 AOO 9 AOO C10 C10 C 0 1 N N N 37.823 39.669 4.149 4.606 -1.150 -0.763 C10 AOO 10 AOO N11 N11 N 0 1 N N N 34.249 35.599 4.580 -2.426 -1.439 0.045 N11 AOO 11 AOO C12 C12 C 0 1 N N N 35.020 34.842 5.511 -3.739 -0.789 0.061 C12 AOO 12 AOO C13 C13 C 0 1 N N N 36.482 35.099 5.385 -4.835 -1.854 0.119 C13 AOO 13 AOO O21 O21 O 0 1 N N N 32.269 37.825 0.785 -0.345 2.736 -0.122 O21 AOO 14 AOO C22 C22 C 0 1 N N N 31.570 36.678 0.455 -1.657 3.302 -0.103 C22 AOO 15 AOO HN7 HN7 H 0 1 N N N 35.852 40.220 2.855 2.318 -2.108 -0.064 HN7 AOO 16 AOO H8 H8 H 0 1 N N N 36.328 40.017 5.580 3.292 0.558 -0.752 H8 AOO 17 AOO H9 H9 H 0 1 N N N 37.579 41.999 5.486 3.059 0.683 1.713 H9 AOO 18 AOO H9A H9A H 0 1 N N N 36.820 42.372 3.901 4.048 -0.788 1.881 H9A AOO 19 AOO H9B H9B H 0 1 N N N 35.796 42.179 5.365 4.773 0.702 1.231 H9B AOO 20 AOO H10 H10 H 0 1 N N N 38.654 39.995 4.791 4.326 -1.453 -1.771 H10 AOO 21 AOO H10A H10A H 0 0 N N N 37.688 38.582 4.247 5.512 -0.545 -0.804 H10A AOO 22 AOO H10B H10B H 0 0 N N N 38.050 39.918 3.102 4.787 -2.035 -0.154 H10B AOO 23 AOO HN11 HN11 H 0 0 N N N 33.455 35.747 5.170 -2.364 -2.407 0.069 HN11 AOO 24 AOO H12 H12 H 0 1 N N N 34.705 35.116 6.529 -3.813 -0.143 0.937 H12 AOO 25 AOO H12A H12A H 0 0 N N N 34.837 33.773 5.327 -3.859 -0.191 -0.842 H12A AOO 26 AOO H13 H13 H 0 1 N N N 37.026 34.492 6.123 -4.761 -2.499 -0.757 H13 AOO 27 AOO H13A H13A H 0 0 N N N 36.815 34.830 4.372 -4.715 -2.451 1.022 H13A AOO 28 AOO H13B H13B H 0 0 N N N 36.684 36.165 5.567 -5.812 -1.370 0.131 H13B AOO 29 AOO H22 H22 H 0 1 N N N 30.957 36.866 -0.439 -2.218 2.951 -0.969 H22 AOO 30 AOO H22A H22A H 0 0 N N N 32.279 35.863 0.248 -2.171 2.999 0.810 H22A AOO 31 AOO H22B H22B H 0 0 N N N 30.918 36.392 1.293 -1.584 4.389 -0.134 H22B AOO 32 # # 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 AOO C2 N1 DOUB Y N 1 AOO N1 C6 SING Y N 2 AOO O21 C2 SING N N 3 AOO C2 N3 SING Y N 4 AOO N3 C4 DOUB Y N 5 AOO C4 N7 SING N N 6 AOO C4 N5 SING Y N 7 AOO C6 N5 DOUB Y N 8 AOO C6 N11 SING N N 9 AOO N7 C8 SING N N 10 AOO N7 HN7 SING N N 11 AOO C10 C8 SING N N 12 AOO C8 C9 SING N N 13 AOO C8 H8 SING N N 14 AOO C9 H9 SING N N 15 AOO C9 H9A SING N N 16 AOO C9 H9B SING N N 17 AOO C10 H10 SING N N 18 AOO C10 H10A SING N N 19 AOO C10 H10B SING N N 20 AOO N11 C12 SING N N 21 AOO N11 HN11 SING N N 22 AOO C13 C12 SING N N 23 AOO C12 H12 SING N N 24 AOO C12 H12A SING N N 25 AOO C13 H13 SING N N 26 AOO C13 H13A SING N N 27 AOO C13 H13B SING N N 28 AOO C22 O21 SING N N 29 AOO C22 H22 SING N N 30 AOO C22 H22A SING N N 31 AOO C22 H22B SING N N 32 # # 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 AOO SMILES ACDLabs 12.01 "O(c1nc(nc(n1)NC(C)C)NCC)C" AOO SMILES_CANONICAL CACTVS 3.370 "CCNc1nc(NC(C)C)nc(OC)n1" AOO SMILES CACTVS 3.370 "CCNc1nc(NC(C)C)nc(OC)n1" AOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNc1nc(nc(n1)OC)NC(C)C" AOO SMILES "OpenEye OEToolkits" 1.7.0 "CCNc1nc(nc(n1)OC)NC(C)C" AOO InChI InChI 1.03 "InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" AOO InChIKey InChI 1.03 PXWUKZGIHQRDHL-UHFFFAOYSA-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 AOO "SYSTEMATIC NAME" ACDLabs 12.01 "N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" AOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N4-ethyl-6-methoxy-N2-propan-2-yl-1,3,5-triazine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AOO "Create component" 2010-03-05 RCSB AOO "Modify aromatic_flag" 2011-06-04 RCSB AOO "Modify descriptor" 2011-06-04 RCSB AOO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AOO _pdbx_chem_comp_synonyms.name Atraton _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##