data_OUP # _chem_comp.id OUP _chem_comp.name "7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _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 347.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUP _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 6PO5 _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 OUP C02 C1 C 0 1 Y N N 116.598 246.947 361.369 -5.715 1.819 0.155 C02 OUP 1 OUP C03 C2 C 0 1 Y N N 115.992 247.514 362.502 -6.424 0.609 0.138 C03 OUP 2 OUP C04 C3 C 0 1 Y N N 116.265 248.852 362.799 -5.749 -0.572 0.063 C04 OUP 3 OUP C05 C4 C 0 1 Y N N 117.136 249.571 361.990 -4.341 -0.536 0.004 C05 OUP 4 OUP C06 C5 C 0 1 Y N N 117.417 250.899 362.274 -3.589 -1.720 -0.074 C06 OUP 5 OUP C07 C6 C 0 1 Y N N 118.283 251.617 361.459 -2.232 -1.659 -0.129 C07 OUP 6 OUP C08 C7 C 0 1 Y N N 118.876 251.018 360.353 -1.568 -0.423 -0.109 C08 OUP 7 OUP C09 C8 C 0 1 Y N N 118.606 249.679 360.076 -2.282 0.759 -0.032 C09 OUP 8 OUP C10 C9 C 0 1 Y N N 117.729 248.967 360.891 -3.683 0.719 0.026 C10 OUP 9 OUP C11 C10 C 0 1 Y N N 119.854 251.786 359.522 -0.087 -0.384 -0.170 C11 OUP 10 OUP C12 C11 C 0 1 Y N N 120.409 251.226 358.382 0.581 0.839 -0.144 C12 OUP 11 OUP C13 C12 C 0 1 Y N N 121.346 251.927 357.633 1.959 0.872 -0.196 C13 OUP 12 OUP C14 C13 C 0 1 Y N N 121.767 253.187 358.035 2.681 -0.311 -0.272 C14 OUP 13 OUP C15 C14 C 0 1 Y N N 121.247 253.744 359.188 2.018 -1.531 -0.298 C15 OUP 14 OUP C16 C15 C 0 1 Y N N 120.306 253.037 359.938 0.641 -1.571 -0.247 C16 OUP 15 OUP C17 C16 C 0 1 N N N 121.712 255.111 359.642 2.805 -2.814 -0.382 C17 OUP 16 OUP C20 C17 C 0 1 N N N 123.914 253.158 356.981 4.655 1.013 -0.294 C20 OUP 17 OUP C21 C18 C 0 1 N N N 124.683 253.815 355.849 6.175 0.853 -0.359 C21 OUP 18 OUP C22 C19 C 0 1 N N N 125.822 254.665 356.386 6.931 2.188 -0.455 C22 OUP 19 OUP C23 C20 C 0 1 N N N 126.836 253.660 355.855 7.962 1.584 0.513 C23 OUP 20 OUP C24 C21 C 0 1 N N N 125.695 252.835 355.277 6.834 0.669 1.018 C24 OUP 21 OUP C4A C22 C 0 1 N N N 115.658 249.548 363.993 -6.489 -1.885 0.043 C4A OUP 22 OUP N01 N1 N 0 1 Y N N 117.455 247.680 360.625 -4.400 1.847 0.101 N01 OUP 23 OUP N02 N2 N 0 1 N N N 116.401 245.654 360.999 -6.416 3.014 0.226 N02 OUP 24 OUP N18 N3 N 0 1 N N N 122.625 254.962 360.791 3.318 -3.161 0.951 N18 OUP 25 OUP O19 O1 O 0 1 N N N 122.703 253.853 357.285 4.038 -0.275 -0.323 O19 OUP 26 OUP H1 H1 H 0 1 N N N 115.332 246.931 363.128 -7.503 0.614 0.185 H1 OUP 27 OUP H2 H2 H 0 1 N N N 116.962 251.376 363.130 -4.088 -2.677 -0.090 H2 OUP 28 OUP H3 H3 H 0 1 N N N 118.498 252.651 361.687 -1.659 -2.573 -0.189 H3 OUP 29 OUP H4 H4 H 0 1 N N N 119.075 249.195 359.232 -1.764 1.707 -0.016 H4 OUP 30 OUP H5 H5 H 0 1 N N N 120.110 250.235 358.073 0.021 1.760 -0.085 H5 OUP 31 OUP H6 H6 H 0 1 N N N 121.749 251.489 356.732 2.477 1.820 -0.176 H6 OUP 32 OUP H7 H7 H 0 1 N N N 119.923 253.465 360.853 0.126 -2.520 -0.262 H7 OUP 33 OUP H8 H8 H 0 1 N N N 122.239 255.612 358.817 2.159 -3.614 -0.742 H8 OUP 34 OUP H9 H9 H 0 1 N N N 120.842 255.714 359.941 3.641 -2.683 -1.070 H9 OUP 35 OUP H10 H10 H 0 1 N N N 123.667 252.126 356.690 4.383 1.525 0.630 H10 OUP 36 OUP H11 H11 H 0 1 N N N 124.549 253.143 357.879 4.314 1.599 -1.147 H11 OUP 37 OUP H12 H12 H 0 1 N N N 124.054 254.314 355.097 6.491 0.117 -1.098 H12 OUP 38 OUP H13 H13 H 0 1 N N N 125.894 255.660 355.924 7.332 2.392 -1.448 H13 OUP 39 OUP H14 H14 H 0 1 N N N 125.826 254.768 357.481 6.382 3.032 -0.039 H14 OUP 40 OUP H15 H15 H 0 1 N N N 127.413 253.146 356.637 8.769 1.047 0.013 H15 OUP 41 OUP H16 H16 H 0 1 N N N 127.524 254.069 355.101 8.324 2.288 1.262 H16 OUP 42 OUP H17 H17 H 0 1 N N N 125.620 251.820 355.694 6.259 1.098 1.839 H17 OUP 43 OUP H18 H18 H 0 1 N N N 125.694 252.781 354.178 7.157 -0.354 1.215 H18 OUP 44 OUP H19 H19 H 0 1 N N N 114.708 250.019 363.700 -6.712 -2.161 -0.987 H19 OUP 45 OUP H20 H20 H 0 1 N N N 115.472 248.813 364.790 -5.872 -2.657 0.501 H20 OUP 46 OUP H21 H21 H 0 1 N N N 116.352 250.319 364.359 -7.420 -1.785 0.602 H21 OUP 47 OUP H22 H22 H 0 1 N N N 116.955 245.450 360.192 -7.386 3.006 0.263 H22 OUP 48 OUP H23 H23 H 0 1 N N N 116.668 245.048 361.749 -5.937 3.857 0.239 H23 OUP 49 OUP H24 H24 H 0 1 N N N 122.933 255.865 361.092 3.850 -4.018 0.921 H24 OUP 50 OUP H25 H25 H 0 1 N N N 122.145 254.506 361.541 3.868 -2.407 1.334 H25 OUP 51 # # 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 OUP C24 C21 SING N N 1 OUP C24 C23 SING N N 2 OUP C21 C22 SING N N 3 OUP C21 C20 SING N N 4 OUP C23 C22 SING N N 5 OUP C20 O19 SING N N 6 OUP O19 C14 SING N N 7 OUP C13 C14 DOUB Y N 8 OUP C13 C12 SING Y N 9 OUP C14 C15 SING Y N 10 OUP C12 C11 DOUB Y N 11 OUP C15 C17 SING N N 12 OUP C15 C16 DOUB Y N 13 OUP C11 C16 SING Y N 14 OUP C11 C08 SING N N 15 OUP C17 N18 SING N N 16 OUP C09 C08 DOUB Y N 17 OUP C09 C10 SING Y N 18 OUP C08 C07 SING Y N 19 OUP N01 C10 DOUB Y N 20 OUP N01 C02 SING Y N 21 OUP C10 C05 SING Y N 22 OUP N02 C02 SING N N 23 OUP C02 C03 DOUB Y N 24 OUP C07 C06 DOUB Y N 25 OUP C05 C06 SING Y N 26 OUP C05 C04 DOUB Y N 27 OUP C03 C04 SING Y N 28 OUP C04 C4A SING N N 29 OUP C03 H1 SING N N 30 OUP C06 H2 SING N N 31 OUP C07 H3 SING N N 32 OUP C09 H4 SING N N 33 OUP C12 H5 SING N N 34 OUP C13 H6 SING N N 35 OUP C16 H7 SING N N 36 OUP C17 H8 SING N N 37 OUP C17 H9 SING N N 38 OUP C20 H10 SING N N 39 OUP C20 H11 SING N N 40 OUP C21 H12 SING N N 41 OUP C22 H13 SING N N 42 OUP C22 H14 SING N N 43 OUP C23 H15 SING N N 44 OUP C23 H16 SING N N 45 OUP C24 H17 SING N N 46 OUP C24 H18 SING N N 47 OUP C4A H19 SING N N 48 OUP C4A H20 SING N N 49 OUP C4A H21 SING N N 50 OUP N02 H22 SING N N 51 OUP N02 H23 SING N N 52 OUP N18 H24 SING N N 53 OUP N18 H25 SING N N 54 # # 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 OUP SMILES ACDLabs 12.01 "c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4CCC4)CN)N" OUP InChI InChI 1.03 "InChI=1S/C22H25N3O/c1-14-9-22(24)25-20-11-17(5-7-19(14)20)16-6-8-21(18(10-16)12-23)26-13-15-3-2-4-15/h5-11,15H,2-4,12-13,23H2,1H3,(H2,24,25)" OUP InChIKey InChI 1.03 COAPMJAWQNAPQG-UHFFFAOYSA-N OUP SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3" OUP SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3" OUP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)N" OUP SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)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 OUP "SYSTEMATIC NAME" ACDLabs 12.01 "7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine" OUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-(cyclobutylmethoxy)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 OUP "Create component" 2019-07-05 RCSB OUP "Initial release" 2020-04-29 RCSB ##