data_MUH # _chem_comp.id MUH _chem_comp.name "N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-07 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 449.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MUH C9 C9 C 0 1 Y N N 53.320 -0.377 71.129 5.347 -4.404 -0.247 C9 MUH 1 MUH C10 C10 C 0 1 Y N N 53.482 -0.160 72.579 6.680 -4.123 -0.005 C10 MUH 2 MUH C11 C11 C 0 1 Y N N 53.270 -1.270 73.549 7.659 -4.969 -0.526 C11 MUH 3 MUH C12 C12 C 0 1 Y N N 52.868 -2.599 73.048 7.290 -6.083 -1.279 C12 MUH 4 MUH C13 C13 C 0 1 Y N N 52.718 -2.808 71.597 5.941 -6.351 -1.513 C13 MUH 5 MUH C14 C14 C 0 1 Y N N 52.946 -1.708 70.640 4.961 -5.505 -0.992 C14 MUH 6 MUH C15 C15 C 0 1 N N N 52.600 -3.653 74.022 8.317 -7.006 -1.849 C15 MUH 7 MUH N3 N3 N 0 1 N N N 53.469 0.627 70.166 4.351 -3.545 0.282 N3 MUH 8 MUH C8 C8 C 0 1 N N N 53.727 1.950 70.334 4.520 -2.387 1.057 C8 MUH 9 MUH C16 C16 C 0 1 Y N N 52.671 2.607 68.059 2.123 -2.500 1.633 C16 MUH 10 MUH C17 C17 C 0 1 Y N N 53.706 2.716 69.095 3.286 -1.745 1.483 C17 MUH 11 MUH C18 C18 C 0 1 Y N N 54.811 3.646 68.957 3.266 -0.374 1.739 C18 MUH 12 MUH C19 C19 C 0 1 Y N N 54.926 4.527 67.779 2.083 0.242 2.147 C19 MUH 13 MUH C20 C20 C 0 1 Y N N 53.886 4.415 66.729 0.920 -0.513 2.297 C20 MUH 14 MUH C6 C6 C 0 1 Y N N 52.771 3.457 66.873 0.940 -1.884 2.040 C6 MUH 15 MUH C7 C7 C 0 1 N N N 56.088 5.547 67.716 2.060 1.708 2.419 C7 MUH 16 MUH F3 F3 F 0 1 N N N 56.419 5.980 66.504 0.836 2.174 2.807 F3 MUH 17 MUH F1 F1 F 0 1 N N N 57.207 5.029 68.182 2.918 2.093 3.410 F1 MUH 18 MUH F2 F2 F 0 1 N N N 55.731 6.602 68.470 2.405 2.451 1.327 F2 MUH 19 MUH N4 N4 N 0 1 N N N 53.493 -1.090 74.944 9.020 -4.682 -0.280 N4 MUH 20 MUH C21 C21 C 0 1 Y N N 52.892 -0.745 77.358 10.860 -3.353 0.533 C21 MUH 21 MUH C22 C22 C 0 1 Y N N 51.772 -0.413 78.253 11.503 -2.734 1.599 C22 MUH 22 MUH C23 C23 C 0 1 Y N N 50.400 -0.130 77.844 10.962 -2.823 2.877 C23 MUH 23 MUH C24 C24 C 0 1 Y N N 50.142 -0.191 76.412 9.785 -3.537 3.034 C24 MUH 24 MUH N5 N5 N 0 1 Y N N 51.202 -0.509 75.546 9.131 -4.152 2.023 N5 MUH 25 MUH C5 C5 C 0 1 Y N N 52.527 -0.781 75.931 9.682 -4.048 0.787 C5 MUH 26 MUH C1 C1 C 0 1 Y N N 54.694 -1.035 79.231 11.088 -2.226 -1.640 C1 MUH 27 MUH C2 C2 C 0 1 Y N N 56.076 -1.239 79.500 11.698 -2.246 -2.878 C2 MUH 28 MUH N1 N1 N 0 1 Y N N 56.998 -1.429 78.500 12.576 -3.194 -3.266 N1 MUH 29 MUH C3 C3 C 0 1 Y N N 56.687 -1.441 77.159 12.826 -4.147 -2.347 C3 MUH 30 MUH N2 N2 N 0 1 Y N N 55.362 -1.245 76.862 12.297 -4.239 -1.112 N2 MUH 31 MUH C4 C4 C 0 1 Y N N 54.319 -1.036 77.838 11.431 -3.258 -0.795 C4 MUH 32 MUH O1 O1 O 0 1 N N N 53.977 2.524 71.393 5.630 -1.951 1.391 O1 MUH 33 MUH H10 H10 H 0 1 N N N 53.759 0.819 72.943 6.968 -3.253 0.582 H10 MUH 34 MUH H13 H13 H 0 1 N N N 52.436 -3.783 71.228 5.643 -7.216 -2.099 H13 MUH 35 MUH H14 H14 H 0 1 N N N 52.837 -1.883 69.580 3.913 -5.723 -1.180 H14 MUH 36 MUH H151 1H15 H 0 0 N N N 52.533 -4.622 73.505 9.052 -7.275 -1.081 H151 MUH 37 MUH H152 2H15 H 0 0 N N N 53.416 -3.687 74.759 7.856 -7.925 -2.230 H152 MUH 38 MUH H153 3H15 H 0 0 N N N 51.650 -3.445 74.535 8.845 -6.540 -2.690 H153 MUH 39 MUH HN3 HN3 H 0 1 N N N 53.371 0.327 69.217 3.389 -3.801 0.073 HN3 MUH 40 MUH H16 H16 H 0 1 N N N 51.852 1.912 68.171 2.127 -3.569 1.435 H16 MUH 41 MUH H18 H18 H 0 1 N N N 55.563 3.694 69.731 4.172 0.217 1.622 H18 MUH 42 MUH H20 H20 H 0 1 N N N 53.944 5.040 65.850 -0.007 -0.041 2.612 H20 MUH 43 MUH H6 H6 H 0 1 N N N 52.024 3.384 66.097 0.034 -2.471 2.157 H6 MUH 44 MUH HN4 HN4 H 0 1 N N N 54.436 -1.193 75.261 9.640 -4.996 -1.021 HN4 MUH 45 MUH H22 H22 H 0 1 N N N 51.985 -0.375 79.311 12.427 -2.180 1.453 H22 MUH 46 MUH H23 H23 H 0 1 N N N 49.626 0.109 78.558 11.446 -2.350 3.723 H23 MUH 47 MUH H24 H24 H 0 1 N N N 49.154 0.005 76.023 9.321 -3.635 4.011 H24 MUH 48 MUH H1 H1 H 0 1 N N N 53.971 -0.889 80.020 10.388 -1.445 -1.369 H1 MUH 49 MUH H2 H2 H 0 1 N N N 56.412 -1.245 80.526 11.493 -1.476 -3.614 H2 MUH 50 MUH H3 H3 H 0 1 N N N 57.434 -1.594 76.394 13.527 -4.921 -2.632 H3 MUH 51 # 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 MUH C9 N3 SING N N 1 MUH C9 C14 DOUB Y N 2 MUH C9 C10 SING Y N 3 MUH C10 C11 DOUB Y N 4 MUH C10 H10 SING N N 5 MUH C11 C12 SING Y N 6 MUH C11 N4 SING N N 7 MUH C12 C13 DOUB Y N 8 MUH C12 C15 SING N N 9 MUH C13 C14 SING Y N 10 MUH C13 H13 SING N N 11 MUH C14 H14 SING N N 12 MUH C15 H151 SING N N 13 MUH C15 H152 SING N N 14 MUH C15 H153 SING N N 15 MUH N3 C8 SING N N 16 MUH N3 HN3 SING N N 17 MUH C8 C17 SING N N 18 MUH C8 O1 DOUB N N 19 MUH C16 C6 SING Y N 20 MUH C16 C17 DOUB Y N 21 MUH C16 H16 SING N N 22 MUH C17 C18 SING Y N 23 MUH C18 C19 DOUB Y N 24 MUH C18 H18 SING N N 25 MUH C19 C20 SING Y N 26 MUH C19 C7 SING N N 27 MUH C20 C6 DOUB Y N 28 MUH C20 H20 SING N N 29 MUH C6 H6 SING N N 30 MUH C7 F3 SING N N 31 MUH C7 F1 SING N N 32 MUH C7 F2 SING N N 33 MUH N4 C5 SING N N 34 MUH N4 HN4 SING N N 35 MUH C21 C5 SING Y N 36 MUH C21 C4 SING Y N 37 MUH C21 C22 DOUB Y N 38 MUH C22 C23 SING Y N 39 MUH C22 H22 SING N N 40 MUH C23 C24 DOUB Y N 41 MUH C23 H23 SING N N 42 MUH C24 N5 SING Y N 43 MUH C24 H24 SING N N 44 MUH N5 C5 DOUB Y N 45 MUH C1 C4 DOUB Y N 46 MUH C1 C2 SING Y N 47 MUH C1 H1 SING N N 48 MUH C2 N1 DOUB Y N 49 MUH C2 H2 SING N N 50 MUH N1 C3 SING Y N 51 MUH C3 N2 DOUB Y N 52 MUH C3 H3 SING N N 53 MUH N2 C4 SING Y N 54 # 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 MUH SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ncccc3c4ncncc4" MUH SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4" MUH SMILES CACTVS 3.341 "Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4" MUH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F" MUH SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F" MUH InChI InChI 1.03 "InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)" MUH InChIKey InChI 1.03 NESXBRNDMQUVNG-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 MUH "SYSTEMATIC NAME" ACDLabs 10.04 "N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide" MUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl]-3-(trifluoromethyl)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 MUH "Create component" 2007-02-07 RCSB MUH "Modify aromatic_flag" 2011-06-04 RCSB MUH "Modify descriptor" 2011-06-04 RCSB #