data_066 # _chem_comp.id 066 _chem_comp.name "6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 518.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 066 _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 3GWT _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 066 O5 O5 O 0 1 N N N 44.028 46.080 61.675 4.840 2.054 0.062 O5 066 1 066 C26 C26 C 0 1 N N N 43.635 45.811 62.802 5.134 1.060 -0.575 C26 066 2 066 N4 N4 N 0 1 N N N 42.409 45.307 62.988 6.293 1.018 -1.262 N4 066 3 066 C8 C8 C 0 1 Y N N 44.470 46.247 64.001 4.227 -0.099 -0.591 C8 066 4 066 C9 C9 C 0 1 Y N N 43.850 46.313 65.250 4.523 -1.221 -1.383 C9 066 5 066 N2 N2 N 0 1 Y N N 44.502 46.742 66.351 3.735 -2.264 -1.416 N2 066 6 066 C10 C10 C 0 1 Y N N 45.775 47.158 66.281 2.603 -2.324 -0.699 C10 066 7 066 C16 C16 C 0 1 Y N N 46.457 47.161 65.065 2.225 -1.239 0.127 C16 066 8 066 C15 C15 C 0 1 Y N N 47.793 47.606 65.030 1.041 -1.313 0.873 C15 066 9 066 C14 C14 C 0 1 Y N N 48.439 48.052 66.189 0.263 -2.430 0.794 C14 066 10 066 S S S 0 1 N N N 49.961 48.608 66.109 -1.227 -2.521 1.731 S 066 11 066 O3 O3 O 0 1 N N N 50.345 48.695 64.723 -1.125 -1.529 2.743 O3 066 12 066 C17 C17 C 0 1 Y N N 51.016 47.736 66.903 -2.541 -2.018 0.671 C17 066 13 066 C22 C22 C 0 1 Y N N 51.380 46.566 66.309 -2.842 -0.679 0.535 C22 066 14 066 C21 C21 C 0 1 Y N N 52.298 45.754 66.917 -3.883 -0.282 -0.305 C21 066 15 066 C23 C23 C 0 1 N N N 52.611 44.508 66.168 -4.210 1.152 -0.456 C23 066 16 066 N3 N3 N 0 1 N N N 52.984 44.603 64.881 -4.573 1.638 -1.660 N3 066 17 066 C25 C25 C 0 1 N N N 53.398 43.444 64.136 -4.800 3.075 -1.832 C25 066 18 066 C24 C24 C 0 1 N N N 53.022 45.838 64.089 -4.739 0.729 -2.796 C24 066 19 066 O4 O4 O 0 1 N N N 52.474 43.448 66.752 -4.153 1.893 0.506 O4 066 20 066 C20 C20 C 0 1 Y N N 52.864 46.093 68.143 -4.614 -1.245 -1.003 C20 066 21 066 C19 C19 C 0 1 Y N N 52.502 47.292 68.750 -4.304 -2.581 -0.858 C19 066 22 066 C18 C18 C 0 1 Y N N 51.573 48.120 68.123 -3.266 -2.967 -0.028 C18 066 23 066 O2 O2 O 0 1 N N N 50.039 49.933 66.676 -1.441 -3.898 2.010 O2 066 24 066 C13 C13 C 0 1 Y N N 47.724 48.044 67.391 0.632 -3.498 -0.018 C13 066 25 066 C11 C11 C 0 1 Y N N 46.402 47.599 67.440 1.777 -3.458 -0.755 C11 066 26 066 C12 C12 C 0 1 N N N 45.624 47.585 68.725 2.156 -4.626 -1.628 C12 066 27 066 C7 C7 C 0 1 Y N N 45.801 46.701 63.898 3.061 -0.098 0.189 C7 066 28 066 N1 N1 N 0 1 N N N 46.488 46.659 62.712 2.737 0.980 0.984 N1 066 29 066 C6 C6 C 0 1 Y N N 47.655 45.917 62.650 1.827 1.936 0.528 C6 066 30 066 C27 C27 C 0 1 Y N N 48.518 46.055 61.579 1.459 2.993 1.350 C27 066 31 066 C5 C5 C 0 1 Y N N 48.036 44.992 63.635 1.292 1.834 -0.750 C5 066 32 066 C4 C4 C 0 1 Y N N 49.229 44.235 63.561 0.392 2.780 -1.201 C4 066 33 066 C3 C3 C 0 1 Y N N 50.084 44.402 62.478 0.020 3.829 -0.382 C3 066 34 066 C2 C2 C 0 1 Y N N 49.702 45.316 61.495 0.555 3.940 0.894 C2 066 35 066 O1 O1 O 0 1 N N N 50.504 45.515 60.410 0.192 4.975 1.696 O1 066 36 066 C1 C1 C 0 1 N N N 50.064 46.327 59.333 -0.744 5.913 1.161 C1 066 37 066 HN4 HN4 H 0 1 N N N 42.214 45.133 63.953 6.893 1.781 -1.248 HN4 066 38 066 HN4A HN4A H 0 0 N N N 41.762 45.126 62.247 6.528 0.226 -1.770 HN4A 066 39 066 H9 H9 H 0 1 N N N 42.817 46.011 65.338 5.423 -1.221 -1.979 H9 066 40 066 H15 H15 H 0 1 N N N 48.329 47.603 64.092 0.746 -0.489 1.506 H15 066 41 066 H22 H22 H 0 1 N N N 50.946 46.280 65.362 -2.272 0.061 1.078 H22 066 42 066 H25 H25 H 0 1 N N N 53.504 43.709 63.074 -3.867 3.558 -2.121 H25 066 43 066 H25A H25A H 0 0 N N N 54.364 43.086 64.522 -5.548 3.234 -2.609 H25A 066 44 066 H25B H25B H 0 0 N N N 52.643 42.651 64.243 -5.155 3.501 -0.893 H25B 066 45 066 H24 H24 H 0 1 N N N 53.032 46.707 64.764 -5.749 0.320 -2.790 H24 066 46 066 H24A H24A H 0 0 N N N 53.929 45.847 63.467 -4.573 1.274 -3.725 H24A 066 47 066 H24B H24B H 0 0 N N N 52.133 45.886 63.442 -4.017 -0.085 -2.720 H24B 066 48 066 H20 H20 H 0 1 N N N 53.576 45.433 68.617 -5.422 -0.944 -1.654 H20 066 49 066 H19 H19 H 0 1 N N N 52.936 47.578 69.697 -4.869 -3.327 -1.397 H19 066 50 066 H18 H18 H 0 1 N N N 51.285 49.055 68.580 -3.024 -4.015 0.078 H18 066 51 066 H13 H13 H 0 1 N N N 48.203 48.388 68.296 -0.000 -4.373 -0.065 H13 066 52 066 H12 H12 H 0 1 N N N 46.321 47.582 69.576 2.766 -5.325 -1.055 H12 066 53 066 H12A H12A H 0 0 N N N 44.986 48.480 68.777 1.253 -5.131 -1.972 H12A 066 54 066 H12B H12B H 0 0 N N N 44.995 46.683 68.763 2.723 -4.269 -2.487 H12B 066 55 066 HN1 HN1 H 0 1 N N N 46.153 47.153 61.910 3.142 1.074 1.861 HN1 066 56 066 H27 H27 H 0 1 N N N 48.272 46.749 60.789 1.876 3.077 2.342 H27 066 57 066 H5 H5 H 0 1 N N N 47.389 44.852 64.488 1.580 1.015 -1.392 H5 066 58 066 H4 H4 H 0 1 N N N 49.474 43.531 64.342 -0.022 2.699 -2.195 H4 066 59 066 H3 H3 H 0 1 N N N 51.007 43.847 62.400 -0.684 4.567 -0.738 H3 066 60 066 H1 H1 H 0 1 N N N 49.950 47.365 59.678 -0.327 6.370 0.263 H1 066 61 066 H1A H1A H 0 1 N N N 50.804 46.290 58.520 -1.671 5.398 0.910 H1A 066 62 066 H1B H1B H 0 1 N N N 49.096 45.955 58.965 -0.947 6.687 1.901 H1B 066 63 # 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 066 O5 C26 DOUB N N 1 066 C26 N4 SING N N 2 066 C26 C8 SING N N 3 066 N4 HN4 SING N N 4 066 N4 HN4A SING N N 5 066 C7 C8 DOUB Y N 6 066 C8 C9 SING Y N 7 066 C9 N2 DOUB Y N 8 066 C9 H9 SING N N 9 066 C10 N2 SING Y N 10 066 C16 C10 SING Y N 11 066 C10 C11 DOUB Y N 12 066 C7 C16 SING Y N 13 066 C15 C16 DOUB Y N 14 066 C15 C14 SING Y N 15 066 C15 H15 SING N N 16 066 S C14 SING N N 17 066 C14 C13 DOUB Y N 18 066 O3 S DOUB N N 19 066 S O2 DOUB N N 20 066 S C17 SING N N 21 066 C22 C17 DOUB Y N 22 066 C17 C18 SING Y N 23 066 C22 C21 SING Y N 24 066 C22 H22 SING N N 25 066 C23 C21 SING N N 26 066 C21 C20 DOUB Y N 27 066 N3 C23 SING N N 28 066 C23 O4 DOUB N N 29 066 C24 N3 SING N N 30 066 C25 N3 SING N N 31 066 C25 H25 SING N N 32 066 C25 H25A SING N N 33 066 C25 H25B SING N N 34 066 C24 H24 SING N N 35 066 C24 H24A SING N N 36 066 C24 H24B SING N N 37 066 C20 C19 SING Y N 38 066 C20 H20 SING N N 39 066 C18 C19 DOUB Y N 40 066 C19 H19 SING N N 41 066 C18 H18 SING N N 42 066 C13 C11 SING Y N 43 066 C13 H13 SING N N 44 066 C11 C12 SING N N 45 066 C12 H12 SING N N 46 066 C12 H12A SING N N 47 066 C12 H12B SING N N 48 066 N1 C7 SING N N 49 066 C6 N1 SING N N 50 066 N1 HN1 SING N N 51 066 C27 C6 DOUB Y N 52 066 C6 C5 SING Y N 53 066 C2 C27 SING Y N 54 066 C27 H27 SING N N 55 066 C4 C5 DOUB Y N 56 066 C5 H5 SING N N 57 066 C3 C4 SING Y N 58 066 C4 H4 SING N N 59 066 C2 C3 DOUB Y N 60 066 C3 H3 SING N N 61 066 O1 C2 SING N N 62 066 C1 O1 SING N N 63 066 C1 H1 SING N N 64 066 C1 H1A SING N N 65 066 C1 H1B SING N N 66 # 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 066 SMILES ACDLabs 10.04 "O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C" 066 SMILES_CANONICAL CACTVS 3.341 "COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1" 066 SMILES CACTVS 3.341 "COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1" 066 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4cccc(c4)C(=O)N(C)C" 066 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4cccc(c4)C(=O)N(C)C" 066 InChI InChI 1.03 "InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)" 066 InChIKey InChI 1.03 JFHROPTYMMSOLG-UHFFFAOYSA-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 066 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide" 066 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-[(3-methoxyphenyl)amino]-8-methyl-quinoline-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 066 "Create component" 2009-04-03 RCSB 066 "Modify aromatic_flag" 2011-06-04 RCSB 066 "Modify descriptor" 2011-06-04 RCSB #