data_OSY # _chem_comp.id OSY _chem_comp.name "7-[4-(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 OSY _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 6PNB _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 OSY N28 N1 N 0 1 N N N 124.766 250.935 356.298 -6.505 0.466 1.042 N28 OSY 1 OSY C27 C1 C 0 1 N N N 123.766 251.980 356.601 -5.968 0.368 -0.322 C27 OSY 2 OSY C24 C2 C 0 1 Y N N 122.582 251.425 357.381 -4.475 0.170 -0.259 C24 OSY 3 OSY C23 C3 C 0 1 Y N N 121.399 252.154 357.479 -3.951 -1.109 -0.208 C23 OSY 4 OSY C22 C4 C 0 1 Y N N 120.309 251.654 358.188 -2.585 -1.297 -0.151 C22 OSY 5 OSY C25 C5 C 0 1 Y N N 122.672 250.182 357.998 -3.634 1.268 -0.260 C25 OSY 6 OSY C26 C6 C 0 1 Y N N 121.580 249.681 358.697 -2.266 1.092 -0.204 C26 OSY 7 OSY C21 C7 C 0 1 Y N N 120.391 250.402 358.784 -1.733 -0.194 -0.146 C21 OSY 8 OSY C08 C8 C 0 1 Y N N 119.309 249.767 359.591 -0.263 -0.389 -0.084 C08 OSY 9 OSY C09 C9 C 0 1 Y N N 118.996 248.429 359.381 0.574 0.712 -0.073 C09 OSY 10 OSY C07 C10 C 0 1 Y N N 118.657 250.473 360.600 0.264 -1.688 -0.031 C07 OSY 11 OSY C06 C11 C 0 1 Y N N 117.693 249.845 361.377 1.607 -1.891 0.026 C06 OSY 12 OSY C05 C12 C 0 1 Y N N 117.370 248.511 361.145 2.483 -0.793 0.033 C05 OSY 13 OSY C04 C13 C 0 1 Y N N 116.411 247.863 361.914 3.879 -0.977 0.092 C04 OSY 14 OSY C11 C14 C 0 1 N N N 115.748 248.653 362.995 4.474 -2.360 0.149 C11 OSY 15 OSY C03 C15 C 0 1 Y N N 116.094 246.524 361.682 4.677 0.127 0.097 C03 OSY 16 OSY C02 C16 C 0 1 Y N N 116.773 245.857 360.658 4.103 1.405 0.042 C02 OSY 17 OSY N02 N2 N 0 1 N N N 116.530 244.553 360.356 4.928 2.520 0.047 N02 OSY 18 OSY N01 N3 N 0 1 Y N N 117.708 246.515 359.938 2.797 1.571 -0.013 N01 OSY 19 OSY C10 C17 C 0 1 Y N N 118.018 247.808 360.149 1.963 0.525 -0.015 C10 OSY 20 OSY H1 H1 H 0 1 N N N 125.525 251.338 355.787 -6.050 1.204 1.558 H1 OSY 21 OSY H2 H2 H 0 1 N N N 125.109 250.545 357.152 -7.505 0.599 1.027 H2 OSY 22 OSY H4 H4 H 0 1 N N N 124.246 252.769 357.198 -6.425 -0.479 -0.832 H4 OSY 23 OSY H5 H5 H 0 1 N N N 123.400 252.407 355.655 -6.190 1.285 -0.867 H5 OSY 24 OSY H6 H6 H 0 1 N N N 121.326 253.119 356.999 -4.612 -1.963 -0.212 H6 OSY 25 OSY H7 H7 H 0 1 N N N 119.404 252.237 358.274 -2.177 -2.296 -0.110 H7 OSY 26 OSY H8 H8 H 0 1 N N N 123.585 249.609 357.934 -4.048 2.264 -0.305 H8 OSY 27 OSY H9 H9 H 0 1 N N N 121.654 248.718 359.180 -1.610 1.951 -0.205 H9 OSY 28 OSY H10 H10 H 0 1 N N N 119.515 247.869 358.617 0.161 1.709 -0.110 H10 OSY 29 OSY H11 H11 H 0 1 N N N 118.902 251.510 360.778 -0.404 -2.536 -0.036 H11 OSY 30 OSY H12 H12 H 0 1 N N N 117.193 250.392 362.163 2.000 -2.896 0.067 H12 OSY 31 OSY H13 H13 H 0 1 N N N 114.847 249.141 362.594 4.658 -2.719 -0.863 H13 OSY 32 OSY H14 H14 H 0 1 N N N 115.465 247.981 363.819 5.414 -2.329 0.700 H14 OSY 33 OSY H15 H15 H 0 1 N N N 116.444 249.419 363.369 3.780 -3.034 0.653 H15 OSY 34 OSY H16 H16 H 0 1 N N N 115.347 246.018 362.276 5.751 0.019 0.142 H16 OSY 35 OSY H17 H17 H 0 1 N N N 117.120 244.270 359.600 5.891 2.410 0.087 H17 OSY 36 OSY H18 H18 H 0 1 N N N 116.719 243.985 361.157 4.543 3.409 0.010 H18 OSY 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 OSY N28 C27 SING N N 1 OSY C27 C24 SING N N 2 OSY C24 C23 DOUB Y N 3 OSY C24 C25 SING Y N 4 OSY C23 C22 SING Y N 5 OSY C25 C26 DOUB Y N 6 OSY C22 C21 DOUB Y N 7 OSY C26 C21 SING Y N 8 OSY C21 C08 SING N N 9 OSY C09 C08 DOUB Y N 10 OSY C09 C10 SING Y N 11 OSY C08 C07 SING Y N 12 OSY N01 C10 DOUB Y N 13 OSY N01 C02 SING Y N 14 OSY C10 C05 SING Y N 15 OSY N02 C02 SING N N 16 OSY C07 C06 DOUB Y N 17 OSY C02 C03 DOUB Y N 18 OSY C05 C06 SING Y N 19 OSY C05 C04 DOUB Y N 20 OSY C03 C04 SING Y N 21 OSY C04 C11 SING N N 22 OSY N28 H1 SING N N 23 OSY N28 H2 SING N N 24 OSY C27 H4 SING N N 25 OSY C27 H5 SING N N 26 OSY C23 H6 SING N N 27 OSY C22 H7 SING N N 28 OSY C25 H8 SING N N 29 OSY C26 H9 SING N N 30 OSY C09 H10 SING N N 31 OSY C07 H11 SING N N 32 OSY C06 H12 SING N N 33 OSY C11 H13 SING N N 34 OSY C11 H14 SING N N 35 OSY C11 H15 SING N N 36 OSY C03 H16 SING N N 37 OSY N02 H17 SING N N 38 OSY 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 OSY SMILES ACDLabs 12.01 "NCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2" OSY InChI InChI 1.03 "InChI=1S/C17H17N3/c1-11-8-17(19)20-16-9-14(6-7-15(11)16)13-4-2-12(10-18)3-5-13/h2-9H,10,18H2,1H3,(H2,19,20)" OSY InChIKey InChI 1.03 ODOXISOTMVXLOX-UHFFFAOYSA-N OSY SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3" OSY SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3" OSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CN)N" OSY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(cc3)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 OSY "SYSTEMATIC NAME" ACDLabs 12.01 "7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine" OSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[4-(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 OSY "Create component" 2019-07-03 RCSB OSY "Initial release" 2020-04-29 RCSB ##