data_OUG # _chem_comp.id OUG _chem_comp.name "7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-24 _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 263.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUG _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 6PNC _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 OUG C10 C1 C 0 1 Y N N 117.572 247.536 359.448 -1.948 0.528 -0.016 C10 OUG 1 OUG C11 C2 C 0 1 N N N 115.428 248.161 362.479 -3.920 -2.750 0.108 C11 OUG 2 OUG C23 C3 C 0 1 Y N N 121.904 250.543 357.210 4.159 -0.036 0.240 C23 OUG 3 OUG C24 C4 C 0 1 Y N N 121.640 251.848 356.794 4.454 1.314 0.170 C24 OUG 4 OUG C22 C5 C 0 1 Y N N 120.925 249.836 357.897 2.847 -0.461 0.218 C22 OUG 5 OUG C21 C6 C 0 1 Y N N 119.677 250.411 358.135 1.816 0.474 0.125 C21 OUG 6 OUG C26 C7 C 0 1 Y N N 119.435 251.723 357.739 2.118 1.832 0.056 C26 OUG 7 OUG C02 C8 C 0 1 Y N N 116.455 245.525 359.957 -4.207 1.016 -0.140 C02 OUG 8 OUG C03 C9 C 0 1 Y N N 115.809 246.115 361.041 -4.551 -0.341 -0.071 C03 OUG 9 OUG C04 C10 C 0 1 Y N N 116.068 247.451 361.318 -3.574 -1.285 0.032 C04 OUG 10 OUG C06 C11 C 0 1 Y N N 117.192 249.488 360.800 -1.178 -1.784 0.150 C06 OUG 11 OUG C08 C12 C 0 1 Y N N 118.697 249.597 358.912 0.403 0.023 0.101 C08 OUG 12 OUG C09 C13 C 0 1 Y N N 118.460 248.249 358.646 -0.612 0.957 0.007 C09 OUG 13 OUG C25 C14 C 0 1 Y N N 120.411 252.443 357.056 3.435 2.246 0.078 C25 OUG 14 OUG N28 N1 N 0 1 N N N 123.608 248.916 357.958 5.685 -1.448 -1.018 N28 OUG 15 OUG C27 C15 C 0 1 N N N 123.258 249.910 356.924 5.275 -1.045 0.334 C27 OUG 16 OUG C07 C16 C 0 1 Y N N 118.053 250.201 359.987 0.109 -1.347 0.171 C07 OUG 17 OUG C05 C17 C 0 1 Y N N 116.942 248.157 360.516 -2.231 -0.858 0.056 C05 OUG 18 OUG N02 N2 N 0 1 N N N 116.233 244.224 359.640 -5.213 1.965 -0.245 N02 OUG 19 OUG N01 N3 N 0 1 Y N N 117.309 246.241 359.197 -2.950 1.410 -0.111 N01 OUG 20 OUG H1 H1 H 0 1 N N N 114.481 248.617 362.154 -3.956 -3.167 -0.899 H1 OUG 21 OUG H2 H2 H 0 1 N N N 115.230 247.440 363.286 -3.162 -3.273 0.691 H2 OUG 22 OUG H3 H3 H 0 1 N N N 116.105 248.946 362.847 -4.892 -2.870 0.586 H3 OUG 23 OUG H4 H4 H 0 1 N N N 122.399 252.403 356.262 5.483 1.642 0.188 H4 OUG 24 OUG H5 H5 H 0 1 N N N 121.132 248.836 358.249 2.618 -1.515 0.272 H5 OUG 25 OUG H6 H6 H 0 1 N N N 118.485 252.185 357.963 1.324 2.560 -0.016 H6 OUG 26 OUG H7 H7 H 0 1 N N N 115.123 245.547 361.652 -5.589 -0.638 -0.101 H7 OUG 27 OUG H8 H8 H 0 1 N N N 116.720 249.964 361.647 -1.391 -2.841 0.205 H8 OUG 28 OUG H9 H9 H 0 1 N N N 118.962 247.761 357.824 -0.378 2.010 -0.047 H9 OUG 29 OUG H10 H10 H 0 1 N N N 120.215 253.455 356.732 3.671 3.298 0.025 H10 OUG 30 OUG H11 H11 H 0 1 N N N 124.500 248.515 357.748 6.433 -2.125 -0.982 H11 OUG 31 OUG H12 H12 H 0 1 N N N 123.646 249.364 358.851 4.900 -1.803 -1.543 H12 OUG 32 OUG H14 H14 H 0 1 N N N 123.222 249.412 355.944 6.124 -0.601 0.854 H14 OUG 33 OUG H15 H15 H 0 1 N N N 124.026 250.697 356.907 4.928 -1.919 0.884 H15 OUG 34 OUG H16 H16 H 0 1 N N N 118.229 251.247 360.190 0.914 -2.063 0.243 H16 OUG 35 OUG H17 H17 H 0 1 N N N 116.774 243.979 358.836 -6.141 1.687 -0.270 H17 OUG 36 OUG H18 H18 H 0 1 N N N 116.499 243.643 360.410 -4.987 2.908 -0.293 H18 OUG 37 # # 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 OUG C24 C25 DOUB Y N 1 OUG C24 C23 SING Y N 2 OUG C27 C23 SING N N 3 OUG C27 N28 SING N N 4 OUG C25 C26 SING Y N 5 OUG C23 C22 DOUB Y N 6 OUG C26 C21 DOUB Y N 7 OUG C22 C21 SING Y N 8 OUG C21 C08 SING N N 9 OUG C09 C08 DOUB Y N 10 OUG C09 C10 SING Y N 11 OUG C08 C07 SING Y N 12 OUG N01 C10 DOUB Y N 13 OUG N01 C02 SING Y N 14 OUG C10 C05 SING Y N 15 OUG N02 C02 SING N N 16 OUG C02 C03 DOUB Y N 17 OUG C07 C06 DOUB Y N 18 OUG C05 C06 SING Y N 19 OUG C05 C04 DOUB Y N 20 OUG C03 C04 SING Y N 21 OUG C04 C11 SING N N 22 OUG C11 H1 SING N N 23 OUG C11 H2 SING N N 24 OUG C11 H3 SING N N 25 OUG C24 H4 SING N N 26 OUG C22 H5 SING N N 27 OUG C26 H6 SING N N 28 OUG C03 H7 SING N N 29 OUG C06 H8 SING N N 30 OUG C09 H9 SING N N 31 OUG C25 H10 SING N N 32 OUG N28 H11 SING N N 33 OUG N28 H12 SING N N 34 OUG C27 H14 SING N N 35 OUG C27 H15 SING N N 36 OUG C07 H16 SING N N 37 OUG N02 H17 SING N N 38 OUG N02 H18 SING N N 39 # # 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 OUG SMILES ACDLabs 12.01 "c31c(c(C)cc(N)n1)ccc(c2cc(ccc2)CN)c3" OUG InChI InChI 1.03 "InChI=1S/C17H17N3/c1-11-7-17(19)20-16-9-14(5-6-15(11)16)13-4-2-3-12(8-13)10-18/h2-9H,10,18H2,1H3,(H2,19,20)" OUG InChIKey InChI 1.03 IYZDGTYWMCMPLR-UHFFFAOYSA-N OUG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3cccc(CN)c3" OUG SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3cccc(CN)c3" OUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3cccc(c3)CN)N" OUG SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3cccc(c3)CN)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 OUG "SYSTEMATIC NAME" ACDLabs 12.01 "7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine" OUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)phenyl]-4-methyl-quinolin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OUG "Create component" 2019-07-03 RCSB OUG "Initial release" 2020-04-29 RCSB ##