data_UFO # _chem_comp.id UFO _chem_comp.name "1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-26 _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 191.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UFO _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 3GQT _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 UFO C2 C2 C 0 1 Y N N 7.186 -4.861 -39.602 2.010 -0.175 -0.295 C2 UFO 1 UFO C1 C1 C 0 1 Y N N 6.986 -3.584 -39.037 1.106 0.836 -0.036 C1 UFO 2 UFO C5 C5 C 0 1 Y N N 7.051 -2.575 -41.260 -0.709 -0.731 -0.206 C5 UFO 3 UFO C4 C4 C 0 1 Y N N 7.245 -3.846 -41.813 0.209 -1.741 -0.474 C4 UFO 4 UFO C3 C3 C 0 1 Y N N 7.314 -4.980 -40.991 1.561 -1.464 -0.513 C3 UFO 5 UFO N14 N14 N 0 1 N N N 7.623 -5.902 -37.383 4.065 -0.031 0.994 N14 UFO 6 UFO C13 C13 C 0 1 N N N 7.266 -6.138 -38.775 3.485 0.129 -0.346 C13 UFO 7 UFO N7 N7 N 0 1 N N N 6.968 -1.418 -42.077 -2.068 -1.067 -0.187 N7 UFO 8 UFO C12 C12 C 0 1 N N N 6.823 -1.488 -43.537 -2.274 -2.390 0.418 C12 UFO 9 UFO C8 C8 C 0 1 N N N 7.016 -0.077 -41.485 -2.880 -0.049 0.487 C8 UFO 10 UFO C9 C9 C 0 1 N N N 6.204 -0.080 -40.200 -2.511 1.323 -0.092 C9 UFO 11 UFO N10 N10 N 0 1 N N N 6.726 -1.144 -39.340 -1.127 1.625 0.303 N10 UFO 12 UFO C11 C11 C 0 1 N N N 6.985 -0.829 -37.949 -0.658 2.864 -0.330 C11 UFO 13 UFO C6 C6 C 0 1 Y N N 6.928 -2.444 -39.865 -0.259 0.566 0.013 C6 UFO 14 UFO H1 H1 H 0 1 N N N 6.877 -3.479 -37.968 1.459 1.843 0.131 H1 UFO 15 UFO H4 H4 H 0 1 N N N 7.342 -3.954 -42.883 -0.137 -2.750 -0.641 H4 UFO 16 UFO H3 H3 H 0 1 N N N 7.467 -5.953 -41.433 2.269 -2.255 -0.713 H3 UFO 17 UFO HN14 HN14 H 0 0 N N N 8.618 -5.848 -37.298 5.054 0.167 0.986 HN14 UFO 18 UFO HN1A HN1A H 0 0 N N N 7.215 -5.042 -37.076 3.586 0.549 1.667 HN1A UFO 19 UFO H13 H13 H 0 1 N N N 6.280 -6.625 -38.799 3.973 -0.558 -1.038 H13 UFO 20 UFO H13A H13A H 0 0 N N N 8.057 -6.764 -39.214 3.633 1.153 -0.687 H13A UFO 21 UFO H12 H12 H 0 1 N N N 5.755 -1.505 -43.799 -1.796 -2.420 1.397 H12 UFO 22 UFO H12A H12A H 0 0 N N N 7.299 -0.608 -43.995 -3.342 -2.576 0.529 H12A UFO 23 UFO H12B H12B H 0 0 N N N 7.307 -2.403 -43.910 -1.836 -3.155 -0.224 H12B UFO 24 UFO H8 H8 H 0 1 N N N 8.059 0.194 -41.264 -3.938 -0.248 0.313 H8 UFO 25 UFO H8A H8A H 0 1 N N N 6.598 0.657 -42.189 -2.674 -0.063 1.557 H8A UFO 26 UFO H9 H9 H 0 1 N N N 6.297 0.892 -39.694 -2.593 1.297 -1.179 H9 UFO 27 UFO H9A H9A H 0 1 N N N 5.140 -0.254 -40.420 -3.180 2.084 0.310 H9A UFO 28 UFO H11 H11 H 0 1 N N N 7.051 -1.761 -37.368 -1.369 3.666 -0.131 H11 UFO 29 UFO H11A H11A H 0 0 N N N 7.934 -0.279 -37.868 0.317 3.134 0.078 H11A UFO 30 UFO H11B H11B H 0 0 N N N 6.167 -0.208 -37.555 -0.572 2.714 -1.406 H11B UFO 31 # 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 UFO C3 C2 DOUB Y N 1 UFO C2 C1 SING Y N 2 UFO C2 C13 SING N N 3 UFO C6 C1 DOUB Y N 4 UFO C1 H1 SING N N 5 UFO N7 C5 SING N N 6 UFO C4 C5 DOUB Y N 7 UFO C5 C6 SING Y N 8 UFO C4 C3 SING Y N 9 UFO C4 H4 SING N N 10 UFO C3 H3 SING N N 11 UFO C13 N14 SING N N 12 UFO N14 HN14 SING N N 13 UFO N14 HN1A SING N N 14 UFO C13 H13 SING N N 15 UFO C13 H13A SING N N 16 UFO C12 N7 SING N N 17 UFO N7 C8 SING N N 18 UFO C12 H12 SING N N 19 UFO C12 H12A SING N N 20 UFO C12 H12B SING N N 21 UFO C8 C9 SING N N 22 UFO C8 H8 SING N N 23 UFO C8 H8A SING N N 24 UFO C9 N10 SING N N 25 UFO C9 H9 SING N N 26 UFO C9 H9A SING N N 27 UFO C6 N10 SING N N 28 UFO N10 C11 SING N N 29 UFO C11 H11 SING N N 30 UFO C11 H11A SING N N 31 UFO C11 H11B 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 UFO SMILES ACDLabs 10.04 "c2c(cc1c(N(CCN1C)C)c2)CN" UFO SMILES_CANONICAL CACTVS 3.341 "CN1CCN(C)c2cc(CN)ccc12" UFO SMILES CACTVS 3.341 "CN1CCN(C)c2cc(CN)ccc12" UFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(c2c1ccc(c2)CN)C" UFO SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(c2c1ccc(c2)CN)C" UFO InChI InChI 1.03 "InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3" UFO InChIKey InChI 1.03 TWGYATHIWDUKGY-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 UFO "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine" UFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UFO "Create component" 2009-03-26 RCSB UFO "Modify aromatic_flag" 2011-06-04 RCSB UFO "Modify descriptor" 2011-06-04 RCSB #