data_OU7 # _chem_comp.id OU7 _chem_comp.name "7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O S" _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 376.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OU7 _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 6PN9 _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 OU7 C10 C1 C 0 1 Y N N 12.399 1.870 23.989 -4.315 -0.717 -0.028 C10 OU7 1 OU7 C02 C2 C 0 1 Y N N 14.244 0.454 23.502 -6.359 -1.795 -0.155 C02 OU7 2 OU7 C05 C3 C 0 1 Y N N 12.699 2.661 22.867 -4.961 0.543 0.037 C05 OU7 3 OU7 C06 C4 C 0 1 Y N N 11.920 3.774 22.582 -4.196 1.717 0.133 C06 OU7 4 OU7 C07 C5 C 0 1 Y N N 10.835 4.102 23.392 -2.840 1.643 0.165 C07 OU7 5 OU7 C09 C6 C 0 1 Y N N 11.300 2.190 24.791 -2.913 -0.771 0.011 C09 OU7 6 OU7 C11 C7 C 0 1 N N N 14.134 3.161 20.858 -7.097 1.911 0.069 C11 OU7 7 OU7 C21 C8 C 0 1 Y N N 9.311 3.643 25.316 -0.705 0.349 0.137 C21 OU7 8 OU7 C23 C9 C 0 1 Y N N 7.609 5.064 26.264 1.329 -0.926 0.102 C23 OU7 9 OU7 C24 C10 C 0 1 Y N N 6.908 3.979 26.799 2.062 0.249 0.193 C24 OU7 10 OU7 C03 C11 C 0 1 Y N N 14.565 1.224 22.381 -7.056 -0.580 -0.091 C03 OU7 11 OU7 C04 C12 C 0 1 Y N N 13.788 2.334 22.070 -6.369 0.593 0.003 C04 OU7 12 OU7 C08 C13 C 0 1 Y N N 10.519 3.319 24.503 -2.187 0.402 0.101 C08 OU7 13 OU7 C22 C14 C 0 1 Y N N 8.778 4.909 25.514 -0.049 -0.880 0.074 C22 OU7 14 OU7 C25 C15 C 0 1 Y N N 7.448 2.703 26.568 1.412 1.474 0.255 C25 OU7 15 OU7 C26 C16 C 0 1 Y N N 8.610 2.565 25.820 0.034 1.527 0.227 C26 OU7 16 OU7 C27 C17 C 0 1 N N N 6.867 1.387 27.038 2.212 2.747 0.353 C27 OU7 17 OU7 C30 C18 C 0 1 N N N 4.551 3.477 27.562 4.024 -1.094 0.154 C30 OU7 18 OU7 C32 C19 C 0 1 Y N N 1.421 5.969 27.706 7.945 -0.687 -0.156 C32 OU7 19 OU7 C34 C20 C 0 1 Y N N 2.053 3.935 26.765 6.281 -0.943 1.299 C34 OU7 20 OU7 C35 C21 C 0 1 Y N N 3.238 4.220 27.437 5.523 -0.951 0.198 C35 OU7 21 OU7 N01 N1 N 0 1 Y N N 13.175 0.794 24.278 -5.043 -1.837 -0.119 N01 OU7 22 OU7 N02 N2 N 0 1 N N N 15.003 -0.636 23.801 -7.072 -2.981 -0.250 N02 OU7 23 OU7 N28 N3 N 0 1 N N N 7.151 0.368 26.011 2.708 3.118 -0.979 N28 OU7 24 OU7 N33 N4 N 0 1 Y N N 1.088 4.898 26.924 7.572 -0.804 1.073 N33 OU7 25 OU7 O29 O1 O 0 1 N N N 5.758 4.263 27.537 3.420 0.200 0.221 O29 OU7 26 OU7 S31 S1 S 0 1 Y N N 3.049 5.725 28.259 6.586 -0.749 -1.193 S31 OU7 27 OU7 H1 H1 H 0 1 N N N 12.157 4.390 21.727 -4.687 2.678 0.183 H1 OU7 28 OU7 H2 H2 H 0 1 N N N 10.234 4.968 23.158 -2.257 2.550 0.239 H2 OU7 29 OU7 H3 H3 H 0 1 N N N 11.051 1.565 25.636 -2.405 -1.723 -0.033 H3 OU7 30 OU7 H4 H4 H 0 1 N N N 13.605 2.764 19.979 -7.299 2.162 1.110 H4 OU7 31 OU7 H5 H5 H 0 1 N N N 13.831 4.205 21.028 -6.480 2.689 -0.379 H5 OU7 32 OU7 H6 H6 H 0 1 N N N 15.219 3.118 20.683 -8.038 1.834 -0.476 H6 OU7 33 OU7 H7 H7 H 0 1 N N N 7.232 6.061 26.437 1.837 -1.878 0.054 H7 OU7 34 OU7 H8 H8 H 0 1 N N N 15.409 0.959 21.762 -8.136 -0.574 -0.115 H8 OU7 35 OU7 H9 H9 H 0 1 N N N 9.266 5.774 25.089 -0.620 -1.794 0.005 H9 OU7 36 OU7 H10 H10 H 0 1 N N N 8.982 1.570 25.624 -0.471 2.480 0.275 H10 OU7 37 OU7 H11 H11 H 0 1 N N N 5.780 1.487 27.174 1.579 3.545 0.741 H11 OU7 38 OU7 H12 H12 H 0 1 N N N 7.330 1.094 27.992 3.057 2.594 1.025 H12 OU7 39 OU7 H13 H13 H 0 1 N N N 4.532 2.930 28.516 3.733 -1.583 -0.775 H13 OU7 40 OU7 H14 H14 H 0 1 N N N 4.606 2.760 26.730 3.691 -1.694 1.001 H14 OU7 41 OU7 H15 H15 H 0 1 N N N 0.787 6.812 27.937 8.967 -0.563 -0.483 H15 OU7 42 OU7 H16 H16 H 0 1 N N N 1.907 3.042 26.175 5.869 -1.049 2.292 H16 OU7 43 OU7 H17 H17 H 0 1 N N N 14.642 -1.079 24.622 -6.601 -3.828 -0.288 H17 OU7 44 OU7 H18 H18 H 0 1 N N N 14.977 -1.280 23.036 -8.041 -2.964 -0.277 H18 OU7 45 OU7 H19 H19 H 0 1 N N N 6.775 -0.512 26.301 1.947 3.203 -1.637 H19 OU7 46 OU7 H20 H20 H 0 1 N N N 6.731 0.641 25.146 3.248 3.970 -0.939 H20 OU7 47 # # 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 OU7 C11 C04 SING N N 1 OU7 C04 C03 DOUB Y N 2 OU7 C04 C05 SING Y N 3 OU7 C03 C02 SING Y N 4 OU7 C06 C05 SING Y N 5 OU7 C06 C07 DOUB Y N 6 OU7 C05 C10 DOUB Y N 7 OU7 C07 C08 SING Y N 8 OU7 C02 N02 SING N N 9 OU7 C02 N01 DOUB Y N 10 OU7 C10 N01 SING Y N 11 OU7 C10 C09 SING Y N 12 OU7 C08 C09 DOUB Y N 13 OU7 C08 C21 SING N N 14 OU7 C21 C22 DOUB Y N 15 OU7 C21 C26 SING Y N 16 OU7 C22 C23 SING Y N 17 OU7 C26 C25 DOUB Y N 18 OU7 N28 C27 SING N N 19 OU7 C23 C24 DOUB Y N 20 OU7 C25 C24 SING Y N 21 OU7 C25 C27 SING N N 22 OU7 C34 N33 SING Y N 23 OU7 C34 C35 DOUB Y N 24 OU7 C24 O29 SING N N 25 OU7 N33 C32 DOUB Y N 26 OU7 C35 C30 SING N N 27 OU7 C35 S31 SING Y N 28 OU7 O29 C30 SING N N 29 OU7 C32 S31 SING Y N 30 OU7 C06 H1 SING N N 31 OU7 C07 H2 SING N N 32 OU7 C09 H3 SING N N 33 OU7 C11 H4 SING N N 34 OU7 C11 H5 SING N N 35 OU7 C11 H6 SING N N 36 OU7 C23 H7 SING N N 37 OU7 C03 H8 SING N N 38 OU7 C22 H9 SING N N 39 OU7 C26 H10 SING N N 40 OU7 C27 H11 SING N N 41 OU7 C27 H12 SING N N 42 OU7 C30 H13 SING N N 43 OU7 C30 H14 SING N N 44 OU7 C32 H15 SING N N 45 OU7 C34 H16 SING N N 46 OU7 N02 H17 SING N N 47 OU7 N02 H18 SING N N 48 OU7 N28 H19 SING N N 49 OU7 N28 H20 SING N N 50 # # 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 OU7 SMILES ACDLabs 12.01 "c21nc(N)cc(c1ccc(c2)c4ccc(OCc3cncs3)c(CN)c4)C" OU7 InChI InChI 1.03 "InChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-11-17-10-24-12-27-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)" OU7 InChIKey InChI 1.03 SHBUNLMNTXCFTE-UHFFFAOYSA-N OU7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3" OU7 SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3" OU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cncs4)N" OU7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cncs4)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 OU7 "SYSTEMATIC NAME" ACDLabs 12.01 "7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine" OU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[3-(aminomethyl)-4-(1,3-thiazol-5-ylmethoxy)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 OU7 "Create component" 2019-07-03 RCSB OU7 "Initial release" 2020-04-29 RCSB ##