data_96A # _chem_comp.id 96A _chem_comp.name "N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 Br N5 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 492.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96A _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 5Q09 _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 96A N3 N1 N 0 1 N N N 39.755 12.256 -22.737 0.419 2.909 0.352 N3 96A 1 96A C5 C1 C 0 1 N N N 39.710 10.923 -22.373 -0.401 1.848 0.488 C5 96A 2 96A C6 C2 C 0 1 Y N N 40.494 8.684 -23.223 -2.472 0.771 0.056 C6 96A 3 96A C7 C3 C 0 1 Y N N 40.982 6.866 -24.534 -2.786 -1.413 0.744 C7 96A 4 96A C8 C4 C 0 1 Y N N 36.624 12.892 -20.848 3.503 1.828 -1.110 C8 96A 5 96A C10 C5 C 0 1 Y N N 35.030 13.782 -22.278 3.898 -0.425 -0.980 C10 96A 6 96A N12 N2 N 0 1 N N N 41.251 6.418 -25.847 -2.295 -2.539 1.405 N12 96A 7 96A C13 C6 C 0 1 Y N N 35.254 13.082 -21.107 4.099 0.706 -1.658 C13 96A 8 96A C15 C7 C 0 1 Y N N 40.390 7.905 -22.069 -3.726 0.801 -0.541 C15 96A 9 96A C28 C8 C 0 1 N N N 33.289 17.441 -21.830 7.608 -3.557 -0.535 C28 96A 10 96A C14 C9 C 0 1 N N N 41.889 7.033 -26.907 -1.124 -2.472 2.069 C14 96A 11 96A C16 C10 C 0 1 Y N N 40.886 5.994 -23.446 -4.045 -1.455 0.159 C16 96A 12 96A C19 C11 C 0 1 Y N N 40.589 6.550 -22.217 -4.527 -0.330 -0.490 C19 96A 13 96A C2 C12 C 0 1 Y N N 37.421 13.443 -21.815 2.822 1.610 0.015 C2 96A 14 96A C23 C13 C 0 1 N N N 33.711 14.171 -22.869 4.439 -1.778 -1.367 C23 96A 15 96A C25 C14 C 0 1 N N N 34.158 12.586 -20.261 4.914 0.757 -2.925 C25 96A 16 96A C27 C15 C 0 1 N N N 33.623 15.603 -23.173 5.811 -1.982 -0.722 C27 96A 17 96A N11 N3 N 0 1 N N N 40.329 10.071 -23.248 -1.660 1.902 0.010 N11 96A 18 96A N22 N4 N 0 1 N N N 42.369 8.257 -26.662 -0.699 -3.527 2.792 N22 96A 19 96A N9 N5 N 0 1 Y N N 40.783 8.184 -24.431 -2.043 -0.319 0.673 N9 96A 20 96A O17 O1 O 0 1 N N N 39.507 14.627 -22.510 2.573 4.084 0.613 O17 96A 21 96A O18 O2 O 0 1 N N N 39.528 13.230 -20.487 1.868 2.350 2.269 O18 96A 22 96A O20 O3 O 0 1 N N N 39.146 10.565 -21.339 -0.005 0.841 1.043 O20 96A 23 96A O21 O4 O 0 1 N N N 42.015 6.469 -28.004 -0.451 -1.461 2.017 O21 96A 24 96A O26 O5 O 0 1 N N N 32.795 16.191 -22.230 6.324 -3.264 -1.088 O26 96A 25 96A S1 S1 S 0 1 N N N 39.096 13.433 -21.832 1.965 2.842 0.940 S1 96A 26 96A S4 S2 S 0 1 Y N N 36.523 14.226 -23.027 2.909 -0.096 0.436 S4 96A 27 96A BR24 BR1 BR 0 0 N N N 40.454 5.414 -20.683 -6.242 -0.335 -1.288 BR24 96A 28 96A H1 H1 H 0 1 N N N 40.211 12.505 -23.591 0.104 3.710 -0.095 H1 96A 29 96A H2 H2 H 0 1 N N N 37.004 12.370 -19.983 3.587 2.808 -1.558 H2 96A 30 96A H3 H3 H 0 1 N N N 40.922 5.494 -26.043 -2.795 -3.369 1.385 H3 96A 31 96A H4 H4 H 0 1 N N N 40.165 8.343 -21.108 -4.072 1.694 -1.039 H4 96A 32 96A H5 H5 H 0 1 N N N 32.612 17.882 -21.083 8.328 -2.813 -0.876 H5 96A 33 96A H6 H6 H 0 1 N N N 34.289 17.316 -21.390 7.549 -3.533 0.553 H6 96A 34 96A H7 H7 H 0 1 N N N 33.354 18.106 -22.704 7.927 -4.547 -0.860 H7 96A 35 96A H8 H8 H 0 1 N N N 41.038 4.931 -23.561 -4.646 -2.351 0.220 H8 96A 36 96A H9 H9 H 0 1 N N N 32.916 13.914 -22.153 3.756 -2.554 -1.022 H9 96A 37 96A H10 H10 H 0 1 N N N 33.563 13.605 -23.800 4.535 -1.834 -2.451 H10 96A 38 96A H11 H11 H 0 1 N N N 33.871 11.575 -20.587 4.262 0.590 -3.783 H11 96A 39 96A H12 H12 H 0 1 N N N 34.490 12.553 -19.213 5.386 1.735 -3.014 H12 96A 40 96A H13 H13 H 0 1 N N N 33.293 13.259 -20.350 5.682 -0.016 -2.895 H13 96A 41 96A H14 H14 H 0 1 N N N 34.624 16.057 -23.126 6.494 -1.206 -1.067 H14 96A 42 96A H15 H15 H 0 1 N N N 33.203 15.746 -24.180 5.715 -1.926 0.362 H15 96A 43 96A H16 H16 H 0 1 N N N 40.734 10.520 -24.044 -2.000 2.729 -0.366 H16 96A 44 96A H17 H17 H 0 1 N N N 42.854 8.757 -27.380 -1.235 -4.334 2.834 H17 96A 45 96A H18 H18 H 0 1 N N N 42.243 8.672 -25.761 0.144 -3.480 3.271 H18 96A 46 # 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 96A O21 C14 DOUB N N 1 96A C14 N22 SING N N 2 96A C14 N12 SING N N 3 96A N12 C7 SING N N 4 96A C7 N9 DOUB Y N 5 96A C7 C16 SING Y N 6 96A N9 C6 SING Y N 7 96A C16 C19 DOUB Y N 8 96A N11 C6 SING N N 9 96A N11 C5 SING N N 10 96A C6 C15 DOUB Y N 11 96A C27 C23 SING N N 12 96A C27 O26 SING N N 13 96A S4 C10 SING Y N 14 96A S4 C2 SING Y N 15 96A C23 C10 SING N N 16 96A N3 C5 SING N N 17 96A N3 S1 SING N N 18 96A O17 S1 DOUB N N 19 96A C5 O20 DOUB N N 20 96A C10 C13 DOUB Y N 21 96A O26 C28 SING N N 22 96A C19 C15 SING Y N 23 96A C19 BR24 SING N N 24 96A S1 C2 SING N N 25 96A S1 O18 DOUB N N 26 96A C2 C8 DOUB Y N 27 96A C13 C8 SING Y N 28 96A C13 C25 SING N N 29 96A N3 H1 SING N N 30 96A C8 H2 SING N N 31 96A N12 H3 SING N N 32 96A C15 H4 SING N N 33 96A C28 H5 SING N N 34 96A C28 H6 SING N N 35 96A C28 H7 SING N N 36 96A C16 H8 SING N N 37 96A C23 H9 SING N N 38 96A C23 H10 SING N N 39 96A C25 H11 SING N N 40 96A C25 H12 SING N N 41 96A C25 H13 SING N N 42 96A C27 H14 SING N N 43 96A C27 H15 SING N N 44 96A N11 H16 SING N N 45 96A N22 H17 SING N N 46 96A N22 H18 SING N N 47 # 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 96A SMILES ACDLabs 12.01 "N(C(=O)Nc1cc(cc(n1)NC(N)=O)Br)S(c2cc(c(CCOC)s2)C)(=O)=O" 96A InChI InChI 1.03 "InChI=1S/C15H18BrN5O5S2/c1-8-5-13(27-10(8)3-4-26-2)28(24,25)21-15(23)20-12-7-9(16)6-11(18-12)19-14(17)22/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21,22,23)" 96A InChIKey InChI 1.03 LBQKZXCDZYAHAH-UHFFFAOYSA-N 96A SMILES_CANONICAL CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O)n2" 96A SMILES CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O)n2" 96A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)N)Br" 96A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)N)Br" # 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 96A "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" 96A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[6-(aminocarbonylamino)-4-bromanyl-pyridin-2-yl]-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96A "Create component" 2017-04-03 RCSB 96A "Initial release" 2019-01-09 RCSB #