data_CQO # _chem_comp.id CQO _chem_comp.name "3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _chem_comp.pdbx_modified_date 2019-11-15 _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 328.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQO _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 6K0J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CQO C10 C1 C 0 1 Y N N 81.073 144.291 18.603 -2.443 -0.218 -0.461 C10 CQO 1 CQO C13 C2 C 0 1 Y N N 84.408 142.090 13.712 3.576 -2.125 0.416 C13 CQO 2 CQO C17 C3 C 0 1 N N N 78.513 140.874 16.265 -0.020 3.962 -0.107 C17 CQO 3 CQO C22 C4 C 0 1 N N N 84.103 139.839 12.300 5.979 -0.999 -0.082 C22 CQO 4 CQO C01 C5 C 0 1 Y N N 81.922 142.808 16.935 0.003 -0.143 -0.489 C01 CQO 5 CQO C02 C6 C 0 1 Y N N 82.742 142.577 15.875 1.214 -0.800 -0.189 C02 CQO 6 CQO C03 C7 C 0 1 Y N N 83.554 143.585 15.382 1.179 -2.094 0.394 C03 CQO 7 CQO C05 C8 C 0 1 Y N N 82.721 145.045 17.013 -1.151 -2.107 0.393 C05 CQO 8 CQO C06 C9 C 0 1 Y N N 81.907 144.042 17.514 -1.200 -0.813 -0.190 C06 CQO 9 CQO C07 C10 C 0 1 Y N N 82.709 146.313 17.578 -2.361 -2.768 0.688 C07 CQO 10 CQO C08 C11 C 0 1 Y N N 81.880 146.559 18.664 -3.547 -2.167 0.409 C08 CQO 11 CQO C09 C12 C 0 1 Y N N 81.064 145.558 19.174 -3.593 -0.890 -0.161 C09 CQO 12 CQO C11 C13 C 0 1 Y N N 82.756 141.324 15.283 2.450 -0.191 -0.460 C11 CQO 13 CQO C12 C14 C 0 1 Y N N 83.589 141.079 14.203 3.608 -0.850 -0.159 C12 CQO 14 CQO C14 C15 C 0 1 Y N N 84.383 143.348 14.297 2.396 -2.741 0.689 C14 CQO 15 CQO C16 C16 C 0 1 N N N 79.101 141.790 17.337 -0.011 2.482 0.283 C16 CQO 16 CQO C18 C17 C 0 1 N N N 77.858 141.704 15.154 -0.024 4.823 1.158 C18 CQO 17 CQO C23 C18 C 0 1 N N N 79.301 144.880 20.622 -5.963 -1.064 -0.081 C23 CQO 18 CQO N04 N1 N 0 1 Y N N 83.535 144.810 15.960 0.017 -2.690 0.660 N04 CQO 19 CQO N19 N2 N 0 1 N N N 78.424 141.334 13.858 -0.032 6.243 0.783 N19 CQO 20 CQO O20 O1 O 0 1 N N N 80.240 145.863 20.262 -4.796 -0.311 -0.417 O20 CQO 21 CQO O21 O2 O 0 1 N N N 83.612 139.805 13.611 4.804 -0.260 -0.420 O21 CQO 22 CQO S15 S1 S 0 1 N N N 80.887 141.445 17.550 -0.006 1.464 -1.213 S15 CQO 23 CQO H1 H1 H 0 1 N N N 80.442 143.509 18.998 -2.489 0.767 -0.900 H1 CQO 24 CQO H2 H2 H 0 1 N N N 85.063 141.896 12.876 4.504 -2.627 0.645 H2 CQO 25 CQO H3 H3 H 0 1 N N N 77.757 140.219 16.723 0.869 4.187 -0.697 H3 CQO 26 CQO H4 H4 H 0 1 N N N 79.316 140.259 15.833 -0.911 4.177 -0.697 H4 CQO 27 CQO H5 H5 H 0 1 N N N 84.102 138.822 11.881 6.863 -0.415 -0.342 H5 CQO 28 CQO H6 H6 H 0 1 N N N 83.463 140.490 11.686 5.983 -1.207 0.988 H6 CQO 29 CQO H7 H7 H 0 1 N N N 85.130 140.233 12.303 5.989 -1.938 -0.635 H7 CQO 30 CQO H8 H8 H 0 1 N N N 83.336 147.097 17.178 -2.345 -3.753 1.132 H8 CQO 31 CQO H9 H9 H 0 1 N N N 81.870 147.539 19.117 -4.470 -2.680 0.637 H9 CQO 32 CQO H10 H10 H 0 1 N N N 82.118 140.539 15.663 2.486 0.793 -0.904 H10 CQO 33 CQO H11 H11 H 0 1 N N N 85.007 144.139 13.908 2.391 -3.726 1.133 H11 CQO 34 CQO H12 H12 H 0 1 N N N 78.967 142.839 17.033 0.880 2.267 0.873 H12 CQO 35 CQO H13 H13 H 0 1 N N N 78.581 141.615 18.290 -0.900 2.257 0.873 H13 CQO 36 CQO H14 H14 H 0 1 N N N 78.041 142.772 15.341 -0.913 4.598 1.747 H14 CQO 37 CQO H15 H15 H 0 1 N N N 76.775 141.514 15.147 0.867 4.608 1.747 H15 CQO 38 CQO H16 H16 H 0 1 N N N 78.715 145.230 21.484 -5.964 -2.001 -0.638 H16 CQO 39 CQO H17 H17 H 0 1 N N N 78.627 144.689 19.774 -5.963 -1.277 0.988 H17 CQO 40 CQO H18 H18 H 0 1 N N N 79.827 143.951 20.889 -6.853 -0.489 -0.337 H18 CQO 41 CQO H19 H19 H 0 1 N N N 77.993 141.878 13.138 -0.815 6.454 0.182 H19 CQO 42 CQO H20 H20 H 0 1 N N N 79.409 141.507 13.863 -0.035 6.833 1.601 H20 CQO 43 # # 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 CQO C22 O21 SING N N 1 CQO O21 C12 SING N N 2 CQO C13 C12 DOUB Y N 3 CQO C13 C14 SING Y N 4 CQO N19 C18 SING N N 5 CQO C12 C11 SING Y N 6 CQO C14 C03 DOUB Y N 7 CQO C18 C17 SING N N 8 CQO C11 C02 DOUB Y N 9 CQO C03 C02 SING Y N 10 CQO C03 N04 SING Y N 11 CQO C02 C01 SING Y N 12 CQO N04 C05 DOUB Y N 13 CQO C17 C16 SING N N 14 CQO C01 C06 DOUB Y N 15 CQO C01 S15 SING N N 16 CQO C05 C06 SING Y N 17 CQO C05 C07 SING Y N 18 CQO C16 S15 SING N N 19 CQO C06 C10 SING Y N 20 CQO C07 C08 DOUB Y N 21 CQO C10 C09 DOUB Y N 22 CQO C08 C09 SING Y N 23 CQO C09 O20 SING N N 24 CQO O20 C23 SING N N 25 CQO C10 H1 SING N N 26 CQO C13 H2 SING N N 27 CQO C17 H3 SING N N 28 CQO C17 H4 SING N N 29 CQO C22 H5 SING N N 30 CQO C22 H6 SING N N 31 CQO C22 H7 SING N N 32 CQO C07 H8 SING N N 33 CQO C08 H9 SING N N 34 CQO C11 H10 SING N N 35 CQO C14 H11 SING N N 36 CQO C16 H12 SING N N 37 CQO C16 H13 SING N N 38 CQO C18 H14 SING N N 39 CQO C18 H15 SING N N 40 CQO C23 H16 SING N N 41 CQO C23 H17 SING N N 42 CQO C23 H18 SING N N 43 CQO N19 H19 SING N N 44 CQO N19 H20 SING N N 45 # # 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 CQO InChI InChI 1.03 "InChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3" CQO InChIKey InChI 1.03 ZFOMCSNUEHMROO-UHFFFAOYSA-N CQO SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1" CQO SMILES CACTVS 3.385 "COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1" CQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCCCN" CQO SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCCCN" # _pdbx_chem_comp_identifier.comp_id CQO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-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 CQO "Create component" 2019-05-14 PDBJ CQO "Initial release" 2019-11-20 RCSB ##