data_OQJ # _chem_comp.id OQJ _chem_comp.name "N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-02-21 _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 452.913 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQJ _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 6PMC _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 OQJ C4 C1 C 0 1 Y N N 15.655 10.823 26.710 7.115 -1.830 0.092 C4 OQJ 1 OQJ C14 C2 C 0 1 N N N 11.992 13.841 14.052 -5.815 0.137 -0.151 C14 OQJ 2 OQJ C5 C3 C 0 1 Y N N 15.963 10.838 25.355 5.858 -2.016 -0.453 C5 OQJ 3 OQJ C6 C4 C 0 1 Y N N 15.391 11.732 24.487 4.960 -0.965 -0.505 C6 OQJ 4 OQJ C11 C5 C 0 1 Y N N 10.198 14.914 19.538 -1.306 2.449 -1.272 C11 OQJ 5 OQJ C7 C6 C 0 1 Y N N 14.443 12.627 24.961 5.321 0.279 -0.009 C7 OQJ 6 OQJ C8 C7 C 0 1 N N N 13.664 13.377 22.678 3.096 1.103 -0.209 C8 OQJ 7 OQJ C9 C8 C 0 1 Y N N 12.163 14.437 20.902 0.857 1.885 -0.418 C9 OQJ 8 OQJ C10 C9 C 0 1 Y N N 10.816 14.822 20.783 0.035 2.674 -1.219 C10 OQJ 9 OQJ C12 C10 C 0 1 Y N N 10.969 14.706 18.391 -1.893 1.415 -0.512 C12 OQJ 10 OQJ C13 C11 C 0 1 Y N N 11.405 14.271 16.299 -3.499 0.066 0.327 C13 OQJ 11 OQJ N1 N1 N 0 1 N N N 13.831 13.519 24.043 4.413 1.346 -0.060 N1 OQJ 12 OQJ N2 N2 N 0 1 N N N 12.815 14.353 22.176 2.236 2.128 -0.372 N2 OQJ 13 OQJ C3 C12 C 0 1 Y N N 14.723 11.727 27.204 7.481 -0.592 0.588 C3 OQJ 14 OQJ N3 N3 N 0 1 Y N N 10.509 14.801 17.077 -3.190 1.051 -0.442 N3 OQJ 15 OQJ C1 C13 C 0 1 N N N 12.526 13.440 28.002 8.260 1.801 1.577 C1 OQJ 16 OQJ O1 O1 O 0 1 N N N 13.184 13.570 26.723 6.946 1.683 1.029 O1 OQJ 17 OQJ C2 C14 C 0 1 Y N N 14.115 12.644 26.342 6.588 0.465 0.540 C2 OQJ 18 OQJ CL1 CL1 CL 0 0 N N N 17.184 9.771 24.738 5.405 -3.573 -1.075 CL1 OQJ 19 OQJ O2 O2 O 0 1 N N N 14.224 12.499 22.002 2.683 -0.041 -0.197 O2 OQJ 20 OQJ N4 N4 N 0 1 N N N 11.081 13.776 15.105 -4.781 -0.425 0.505 N4 OQJ 21 OQJ O3 O3 O 0 1 N N N 13.095 14.349 14.241 -5.623 1.075 -0.899 O3 OQJ 22 OQJ C15 C15 C 0 1 Y N N 11.589 13.293 12.721 -7.184 -0.387 0.040 C15 OQJ 23 OQJ C16 C16 C 0 1 Y N N 10.245 13.296 12.315 -8.258 0.192 -0.638 C16 OQJ 24 OQJ C17 C17 C 0 1 Y N N 9.880 12.772 11.079 -9.533 -0.302 -0.456 C17 OQJ 25 OQJ C18 C18 C 0 1 Y N N 10.860 12.301 10.216 -9.748 -1.370 0.396 C18 OQJ 26 OQJ C19 C19 C 0 1 Y N N 12.192 12.282 10.616 -8.689 -1.950 1.071 C19 OQJ 27 OQJ C20 C20 C 0 1 Y N N 12.566 12.798 11.853 -7.408 -1.469 0.894 C20 OQJ 28 OQJ S1 S1 S 0 1 Y N N 13.057 14.152 16.896 -2.062 -0.569 1.116 S1 OQJ 29 OQJ C21 C21 C 0 1 Y N N 12.346 14.398 18.499 -1.064 0.629 0.294 C21 OQJ 30 OQJ C22 C22 C 0 1 Y N N 12.938 14.215 19.750 0.307 0.868 0.341 C22 OQJ 31 OQJ H1 H1 H 0 1 N N N 16.135 10.117 27.371 7.812 -2.654 0.134 H1 OQJ 32 OQJ H2 H2 H 0 1 N N N 15.675 11.739 23.445 3.979 -1.112 -0.932 H2 OQJ 33 OQJ H3 H3 H 0 1 N N N 9.145 15.141 19.461 -1.928 3.071 -1.899 H3 OQJ 34 OQJ H4 H4 H 0 1 N N N 10.250 15.051 21.674 0.467 3.473 -1.804 H4 OQJ 35 OQJ H6 H6 H 0 1 N N N 13.472 14.365 24.437 4.733 2.258 0.013 H6 OQJ 36 OQJ H7 H7 H 0 1 N N N 12.630 15.114 22.798 2.572 3.034 -0.458 H7 OQJ 37 OQJ H8 H8 H 0 1 N N N 14.468 11.721 28.254 8.462 -0.451 1.017 H8 OQJ 38 OQJ H10 H10 H 0 1 N N N 11.815 14.269 28.135 8.370 1.107 2.411 H10 OQJ 39 OQJ H11 H11 H 0 1 N N N 11.984 12.483 28.040 8.997 1.565 0.809 H11 OQJ 40 OQJ H12 H12 H 0 1 N N N 13.277 13.468 28.805 8.417 2.820 1.930 H12 OQJ 41 OQJ H13 H13 H 0 1 N N N 10.184 13.358 14.964 -4.935 -1.174 1.103 H13 OQJ 42 OQJ H14 H14 H 0 1 N N N 9.489 13.708 12.967 -8.091 1.026 -1.304 H14 OQJ 43 OQJ H15 H15 H 0 1 N N N 8.840 12.732 10.792 -10.364 0.146 -0.980 H15 OQJ 44 OQJ H16 H16 H 0 1 N N N 10.588 11.949 9.232 -10.749 -1.751 0.539 H16 OQJ 45 OQJ H17 H17 H 0 1 N N N 12.942 11.863 9.961 -8.864 -2.783 1.735 H17 OQJ 46 OQJ H18 H18 H 0 1 N N N 13.607 12.816 12.141 -6.582 -1.922 1.422 H18 OQJ 47 OQJ H19 H19 H 0 1 N N N 13.971 13.909 19.831 0.941 0.257 0.966 H19 OQJ 48 # # 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 OQJ C18 C19 DOUB Y N 1 OQJ C18 C17 SING Y N 2 OQJ C19 C20 SING Y N 3 OQJ C17 C16 DOUB Y N 4 OQJ C20 C15 DOUB Y N 5 OQJ C16 C15 SING Y N 6 OQJ C15 C14 SING N N 7 OQJ C14 O3 DOUB N N 8 OQJ C14 N4 SING N N 9 OQJ N4 C13 SING N N 10 OQJ C13 S1 SING Y N 11 OQJ C13 N3 DOUB Y N 12 OQJ S1 C21 SING Y N 13 OQJ N3 C12 SING Y N 14 OQJ C12 C21 DOUB Y N 15 OQJ C12 C11 SING Y N 16 OQJ C21 C22 SING Y N 17 OQJ C11 C10 DOUB Y N 18 OQJ C22 C9 DOUB Y N 19 OQJ C10 C9 SING Y N 20 OQJ C9 N2 SING N N 21 OQJ O2 C8 DOUB N N 22 OQJ N2 C8 SING N N 23 OQJ C8 N1 SING N N 24 OQJ N1 C7 SING N N 25 OQJ C6 C7 DOUB Y N 26 OQJ C6 C5 SING Y N 27 OQJ CL1 C5 SING N N 28 OQJ C7 C2 SING Y N 29 OQJ C5 C4 DOUB Y N 30 OQJ C2 O1 SING N N 31 OQJ C2 C3 DOUB Y N 32 OQJ C4 C3 SING Y N 33 OQJ O1 C1 SING N N 34 OQJ C4 H1 SING N N 35 OQJ C6 H2 SING N N 36 OQJ C11 H3 SING N N 37 OQJ C10 H4 SING N N 38 OQJ N1 H6 SING N N 39 OQJ N2 H7 SING N N 40 OQJ C3 H8 SING N N 41 OQJ C1 H10 SING N N 42 OQJ C1 H11 SING N N 43 OQJ C1 H12 SING N N 44 OQJ N4 H13 SING N N 45 OQJ C16 H14 SING N N 46 OQJ C17 H15 SING N N 47 OQJ C18 H16 SING N N 48 OQJ C19 H17 SING N N 49 OQJ C20 H18 SING N N 50 OQJ C22 H19 SING N N 51 # # 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 OQJ SMILES ACDLabs 12.01 "c1cc(c(cc1Cl)NC(Nc4ccc2c(sc(n2)NC(=O)c3ccccc3)c4)=O)OC" OQJ InChI InChI 1.03 "InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)" OQJ InChIKey InChI 1.03 GFYCKNKAOMHFQF-UHFFFAOYSA-N OQJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2" OQJ SMILES CACTVS 3.385 "COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2" OQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Nc2ccc3c(c2)sc(n3)NC(=O)c4ccccc4)Cl" OQJ SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)Nc2ccc3c(c2)sc(n3)NC(=O)c4ccccc4)Cl" # # 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 OQJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide" OQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[6-[(5-chloranyl-2-methoxy-phenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OQJ "Create component" 2019-07-02 RCSB OQJ "Modify formula" 2019-07-02 RCSB OQJ "Initial release" 2020-02-26 RCSB ##