data_28V # _chem_comp.id 28V _chem_comp.name "N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2013-10-04 _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 453.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28V _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 4MKB _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 28V S1 S1 S 0 1 N N N -10.407 8.374 1.869 -7.365 0.438 -0.341 S1 28V 1 28V O2 O2 O 0 1 N N N -10.059 8.924 0.595 -8.678 0.238 0.164 O2 28V 2 28V O3 O3 O 0 1 N N N -9.864 7.103 2.241 -6.925 1.726 -0.748 O3 28V 3 28V N4 N4 N 0 1 N N N -9.916 9.451 2.988 -6.375 0.051 0.930 N4 28V 4 28V C5 C5 C 0 1 Y N N -9.725 9.212 4.388 -4.990 0.133 0.785 C5 28V 5 28V C6 C6 C 0 1 Y N N -10.394 8.179 5.044 -4.370 1.377 0.740 C6 28V 6 28V C7 C7 C 0 1 Y N N -10.183 7.959 6.396 -3.003 1.463 0.598 C7 28V 7 28V C8 C8 C 0 1 Y N N -9.298 8.755 7.131 -2.238 0.297 0.499 C8 28V 8 28V C9 C9 C 0 1 Y N N -8.642 9.793 6.459 -2.864 -0.952 0.545 C9 28V 9 28V C10 C10 C 0 1 Y N N -8.856 10.026 5.110 -4.232 -1.029 0.693 C10 28V 10 28V C11 C11 C 0 1 N N N -9.171 8.575 8.582 -0.775 0.384 0.347 C11 28V 11 28V C12 C12 C 0 1 N N N -8.318 9.186 9.408 -0.042 -0.737 0.252 C12 28V 12 28V C13 C13 C 0 1 Y N N -8.216 9.055 10.871 1.421 -0.650 0.100 C13 28V 13 28V C14 C14 C 0 1 Y N N -7.182 9.665 11.603 2.197 -1.819 0.075 C14 28V 14 28V C15 C15 C 0 1 Y N N -7.159 9.653 13.026 3.573 -1.733 -0.069 C15 28V 15 28V C16 C16 C 0 1 Y N N -8.232 9.031 13.673 4.185 -0.502 -0.189 C16 28V 16 28V C17 C17 C 0 1 Y N N -9.263 8.422 12.965 3.422 0.667 -0.165 C17 28V 17 28V C18 C18 C 0 1 Y N N -9.239 8.423 11.575 2.039 0.594 -0.027 C18 28V 18 28V C19 C19 C 0 1 N N N -10.398 7.792 13.687 4.084 1.986 -0.293 C19 28V 19 28V C20 C20 C 0 1 N N N -10.836 6.470 13.238 4.987 2.458 0.700 C20 28V 20 28V O21 O21 O 0 1 N N N -10.412 5.880 12.237 5.235 1.781 1.683 O21 28V 21 28V N22 N22 N 0 1 N N N -11.820 5.922 14.007 5.564 3.664 0.539 N22 28V 22 28V N24 N24 N 0 1 N N N -12.409 6.476 15.099 5.324 4.400 -0.484 N24 28V 23 28V C25 C25 C 0 1 N N N -12.004 7.711 15.450 4.510 4.042 -1.439 C25 28V 24 28V C26 C26 C 0 1 N N N -10.997 8.401 14.770 3.852 2.805 -1.390 C26 28V 25 28V C27 C27 C 0 1 N N N -6.009 10.245 13.882 4.405 -2.990 -0.094 C27 28V 26 28V C28 C28 C 0 1 N N N -6.320 10.172 15.388 5.886 -2.619 -0.188 C28 28V 27 28V C29 C29 C 0 1 N N N -4.679 9.474 13.664 4.159 -3.790 1.186 C29 28V 28 28V C30 C30 C 0 1 N N N -5.796 11.726 13.545 4.012 -3.836 -1.307 C30 28V 29 28V O31 O31 O 0 1 N N N -6.137 10.260 10.920 1.601 -3.033 0.193 O31 28V 30 28V C32 C32 C 0 1 N N N -5.220 9.404 10.240 0.927 -3.539 -0.961 C32 28V 31 28V C33 C33 C 0 1 N N N -12.152 8.301 1.972 -6.976 -0.799 -1.610 C33 28V 32 28V H1 H1 H 0 1 N N N -9.030 9.779 2.659 -6.759 -0.234 1.774 H1 28V 33 28V H2 H2 H 0 1 N N N -11.079 7.548 4.497 -4.962 2.278 0.816 H2 28V 34 28V H3 H3 H 0 1 N N N -10.712 7.158 6.891 -2.522 2.430 0.563 H3 28V 35 28V H4 H4 H 0 1 N N N -7.955 10.425 7.003 -2.277 -1.855 0.469 H4 28V 36 28V H5 H5 H 0 1 N N N -8.347 10.841 4.617 -4.716 -1.994 0.732 H5 28V 37 28V H6 H6 H 0 1 N N N -9.847 7.865 9.035 -0.292 1.350 0.311 H6 28V 38 28V H7 H7 H 0 1 N N N -7.614 9.861 8.944 -0.524 -1.703 0.287 H7 28V 39 28V H8 H8 H 0 1 N N N -8.261 9.023 14.753 5.257 -0.443 -0.301 H8 28V 40 28V H9 H9 H 0 1 N N N -10.028 7.925 11.031 1.446 1.497 -0.013 H9 28V 41 28V H10 H10 H 0 1 N N N -12.143 5.015 13.738 6.180 3.986 1.216 H10 28V 42 28V H11 H11 H 0 1 N N N -12.478 8.189 16.294 4.345 4.702 -2.278 H11 28V 43 28V H12 H12 H 0 1 N N N -10.695 9.389 15.085 3.181 2.501 -2.179 H12 28V 44 28V H13 H13 H 0 1 N N N -5.482 10.601 15.957 6.165 -2.016 0.676 H13 28V 45 28V H14 H14 H 0 1 N N N -7.237 10.741 15.601 6.487 -3.529 -0.207 H14 28V 46 28V H15 H15 H 0 1 N N N -6.464 9.122 15.682 6.061 -2.050 -1.101 H15 28V 47 28V H16 H16 H 0 1 N N N -3.889 9.921 14.286 3.104 -4.054 1.253 H16 28V 48 28V H17 H17 H 0 1 N N N -4.816 8.420 13.947 4.760 -4.699 1.168 H17 28V 49 28V H18 H18 H 0 1 N N N -4.390 9.534 12.604 4.438 -3.187 2.050 H18 28V 50 28V H19 H19 H 0 1 N N N -4.978 12.129 14.160 3.958 -3.201 -2.191 H19 28V 51 28V H20 H20 H 0 1 N N N -5.537 11.826 12.481 4.760 -4.614 -1.464 H20 28V 52 28V H21 H21 H 0 1 N N N -6.720 12.286 13.752 3.041 -4.297 -1.130 H21 28V 53 28V H22 H22 H 0 1 N N N -4.448 10.012 9.745 0.045 -2.931 -1.162 H22 28V 54 28V H23 H23 H 0 1 N N N -4.745 8.727 10.965 1.597 -3.503 -1.819 H23 28V 55 28V H24 H24 H 0 1 N N N -5.760 8.813 9.486 0.623 -4.570 -0.781 H24 28V 56 28V H25 H25 H 0 1 N N N -12.445 7.880 2.945 -5.894 -0.904 -1.696 H25 28V 57 28V H26 H26 H 0 1 N N N -12.568 9.314 1.870 -7.413 -1.757 -1.330 H26 28V 58 28V H27 H27 H 0 1 N N N -12.540 7.663 1.165 -7.387 -0.478 -2.567 H27 28V 59 # 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 28V O2 S1 DOUB N N 1 28V S1 C33 SING N N 2 28V S1 O3 DOUB N N 3 28V S1 N4 SING N N 4 28V N4 C5 SING N N 5 28V C5 C6 DOUB Y N 6 28V C5 C10 SING Y N 7 28V C6 C7 SING Y N 8 28V C10 C9 DOUB Y N 9 28V C7 C8 DOUB Y N 10 28V C9 C8 SING Y N 11 28V C8 C11 SING N N 12 28V C11 C12 DOUB N E 13 28V C12 C13 SING N N 14 28V C32 O31 SING N N 15 28V C13 C18 DOUB Y N 16 28V C13 C14 SING Y N 17 28V O31 C14 SING N N 18 28V C18 C17 SING Y N 19 28V C14 C15 DOUB Y N 20 28V O21 C20 DOUB N N 21 28V C17 C16 DOUB Y N 22 28V C17 C19 SING N N 23 28V C15 C16 SING Y N 24 28V C15 C27 SING N N 25 28V C20 C19 SING N N 26 28V C20 N22 SING N N 27 28V C30 C27 SING N N 28 28V C29 C27 SING N N 29 28V C19 C26 DOUB N N 30 28V C27 C28 SING N N 31 28V N22 N24 SING N N 32 28V C26 C25 SING N N 33 28V N24 C25 DOUB N N 34 28V N4 H1 SING N N 35 28V C6 H2 SING N N 36 28V C7 H3 SING N N 37 28V C9 H4 SING N N 38 28V C10 H5 SING N N 39 28V C11 H6 SING N N 40 28V C12 H7 SING N N 41 28V C16 H8 SING N N 42 28V C18 H9 SING N N 43 28V N22 H10 SING N N 44 28V C25 H11 SING N N 45 28V C26 H12 SING N N 46 28V C28 H13 SING N N 47 28V C28 H14 SING N N 48 28V C28 H15 SING N N 49 28V C29 H16 SING N N 50 28V C29 H17 SING N N 51 28V C29 H18 SING N N 52 28V C30 H19 SING N N 53 28V C30 H20 SING N N 54 28V C30 H21 SING N N 55 28V C32 H22 SING N N 56 28V C32 H23 SING N N 57 28V C32 H24 SING N N 58 28V C33 H25 SING N N 59 28V C33 H26 SING N N 60 28V C33 H27 SING N N 61 # 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 28V SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(cc(c2OC)C(C)(C)C)C=3C(=O)NN=CC=3)C" 28V InChI InChI 1.03 "InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+" 28V InChIKey InChI 1.03 UDTIOWUJACSSAD-RMKNXTFCSA-N 28V SMILES_CANONICAL CACTVS 3.385 "COc1c(/C=C/c2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O" 28V SMILES CACTVS 3.385 "COc1c(C=Cc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O" 28V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)/C=C/c2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O" 28V SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)C=Cc2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O" # 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 28V "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide" 28V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxidanylidene-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28V "Create component" 2013-09-11 RCSB 28V "Initial release" 2013-10-09 RCSB #