data_M35 # _chem_comp.id M35 _chem_comp.name "1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 F4 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 2010-03-14 _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 532.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M35 _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 3M35 _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 M35 C1 C1 C 0 1 Y N N 17.243 67.150 25.492 -2.965 -4.295 0.225 C1 M35 1 M35 F1 F1 F 0 1 N N N 24.095 67.916 21.068 -5.344 3.749 1.235 F1 M35 2 M35 N1 N1 N 0 1 Y N N 20.071 68.520 22.470 -3.577 -0.175 0.104 N1 M35 3 M35 S1 S1 S 0 1 N N N 18.997 78.593 21.264 4.867 -1.375 1.044 S1 M35 4 M35 C2 C2 C 0 1 Y N N 16.883 67.063 24.077 -2.176 -3.457 0.992 C2 M35 5 M35 F2 F2 F 0 1 N N N 22.845 66.348 20.272 -6.904 2.235 0.532 F2 M35 6 M35 C3 C3 C 0 1 Y N N 17.833 67.539 23.063 -2.376 -2.091 0.954 C3 M35 7 M35 F3 F3 F 0 1 N N N 23.093 68.179 19.197 -5.772 3.501 -0.996 F3 M35 8 M35 N3 N3 N 0 1 N N N 20.205 67.142 27.609 -5.993 -5.091 -0.653 N3 M35 9 M35 O3 O3 O 0 1 N N N 18.865 70.974 23.245 -0.746 -0.587 -0.342 O3 M35 10 M35 C4 C4 C 0 1 Y N N 19.146 68.098 23.416 -3.371 -1.559 0.145 C4 M35 11 M35 F4 F4 F 0 1 N N N 17.698 72.981 21.264 1.504 3.486 0.597 F4 M35 12 M35 O4 O4 O 0 1 N N N 20.071 77.648 21.206 5.786 -2.331 1.553 O4 M35 13 M35 C5 C5 C 0 1 Y N N 19.499 68.198 24.829 -4.162 -2.403 -0.625 C5 M35 14 M35 N5 N5 N 0 1 N N N 20.310 72.208 22.045 -0.317 1.592 -0.267 N5 M35 15 M35 O5 O5 O 0 1 N N N 19.322 79.957 20.960 3.772 -1.773 0.229 O5 M35 16 M35 C6 C6 C 0 1 Y N N 18.551 67.724 25.838 -3.956 -3.768 -0.582 C6 M35 17 M35 N6 N6 N 0 1 Y N N 20.920 67.634 21.863 -4.808 0.482 0.231 N6 M35 18 M35 C7 C7 C 0 1 Y N N 19.764 73.434 22.389 1.058 1.368 -0.381 C7 M35 19 M35 C8 C8 C 0 1 N N N 19.829 71.013 22.494 -1.169 0.548 -0.231 C8 M35 20 M35 C9 C9 C 0 1 N N N 17.602 78.073 20.254 4.307 -0.264 2.364 C9 M35 21 M35 C10 C10 C 0 1 Y N N 21.825 68.291 21.134 -4.609 1.774 0.144 C10 M35 22 M35 C11 C11 C 0 1 N N N 23.003 67.662 20.389 -5.676 2.834 0.230 C11 M35 23 M35 C12 C12 C 0 1 Y N N 21.556 69.685 21.246 -3.248 2.007 -0.042 C12 M35 24 M35 C13 C13 C 0 1 Y N N 20.431 69.795 22.103 -2.611 0.782 -0.060 C13 M35 25 M35 C14 C14 C 0 1 Y N N 17.797 75.069 22.434 3.317 2.113 -0.054 C14 M35 26 M35 C15 C15 C 0 1 Y N N 17.304 77.467 24.925 6.021 1.487 -1.557 C15 M35 27 M35 C16 C16 C 0 1 Y N N 18.596 75.975 23.248 3.785 0.923 -0.609 C16 M35 28 M35 C17 C17 C 0 1 Y N N 18.055 77.329 23.668 5.244 0.682 -0.727 C17 M35 29 M35 C18 C18 C 0 1 Y N N 19.969 75.595 23.589 2.880 -0.040 -1.053 C18 M35 30 M35 C20 C20 C 0 1 N N N 18.945 67.837 27.295 -4.810 -4.684 -1.422 C20 M35 31 M35 C21 C21 C 0 1 Y N N 18.268 78.563 22.898 5.842 -0.352 -0.008 C21 M35 32 M35 C22 C22 C 0 1 Y N N 20.571 74.344 23.178 1.524 0.184 -0.939 C22 M35 33 M35 C23 C23 C 0 1 Y N N 16.851 78.785 25.369 7.378 1.258 -1.663 C23 M35 34 M35 C24 C24 C 0 1 Y N N 17.812 79.883 23.364 7.200 -0.572 -0.122 C24 M35 35 M35 C26 C26 C 0 1 Y N N 17.106 80.012 24.626 7.968 0.235 -0.943 C26 M35 36 M35 C44 C44 C 0 1 Y N N 18.404 73.820 22.019 1.959 2.333 0.059 C44 M35 37 M35 H1 H1 H 0 1 N N N 16.568 66.803 26.260 -2.803 -5.362 0.253 H1 M35 38 M35 H2 H2 H 0 1 N N N 15.929 66.653 23.781 -1.403 -3.872 1.622 H2 M35 39 M35 H3 H3 H 0 1 N N N 17.557 67.476 22.021 -1.761 -1.438 1.554 H3 M35 40 M35 HN3 HN3 H 0 1 N N N 20.413 67.251 28.581 -6.510 -4.286 -0.331 HN3 M35 41 M35 HN3A HN3A H 0 0 N N N 20.111 66.170 27.395 -6.582 -5.706 -1.194 HN3A M35 42 M35 H5 H5 H 0 1 N N N 20.449 68.617 25.126 -4.936 -1.992 -1.256 H5 M35 43 M35 HN5 HN5 H 0 1 N N N 21.101 72.199 21.433 -0.658 2.498 -0.213 HN5 M35 44 M35 H9 H9 H 0 1 N N N 17.351 77.027 20.485 3.724 0.549 1.932 H9 M35 45 M35 H9A H9A H 0 1 N N N 16.735 78.714 20.469 3.690 -0.820 3.069 H9A M35 46 M35 H9B H9B H 0 1 N N N 17.867 78.159 19.190 5.173 0.147 2.884 H9B M35 47 M35 H12 H12 H 0 1 N N N 22.097 70.492 20.775 -2.776 2.972 -0.149 H12 M35 48 M35 H14 H14 H 0 1 N N N 16.786 75.320 22.149 4.016 2.861 0.291 H14 M35 49 M35 H15 H15 H 0 1 N N N 17.087 76.593 25.521 5.562 2.287 -2.119 H15 M35 50 M35 H18 H18 H 0 1 N N N 20.561 76.282 24.176 3.241 -0.962 -1.484 H18 M35 51 M35 H20 H20 H 0 1 N N N 18.145 67.392 27.904 -4.233 -5.567 -1.696 H20 M35 52 M35 H20A H20A H 0 0 N N N 19.069 68.903 27.537 -5.125 -4.161 -2.324 H20A M35 53 M35 H22 H22 H 0 1 N N N 21.587 74.097 23.450 0.824 -0.562 -1.284 H22 M35 54 M35 H23 H23 H 0 1 N N N 16.299 78.852 26.295 7.981 1.879 -2.309 H23 M35 55 M35 H24 H24 H 0 1 N N N 18.004 80.760 22.764 7.664 -1.373 0.434 H24 M35 56 M35 H26 H26 H 0 1 N N N 16.784 80.974 24.997 9.030 0.058 -1.029 H26 M35 57 # 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 M35 C2 C1 DOUB Y N 1 M35 C1 C6 SING Y N 2 M35 C1 H1 SING N N 3 M35 C11 F1 SING N N 4 M35 N6 N1 SING Y N 5 M35 C13 N1 SING Y N 6 M35 N1 C4 SING Y N 7 M35 C9 S1 SING N N 8 M35 O5 S1 DOUB N N 9 M35 O4 S1 DOUB N N 10 M35 S1 C21 SING N N 11 M35 C3 C2 SING Y N 12 M35 C2 H2 SING N N 13 M35 F2 C11 SING N N 14 M35 C3 C4 DOUB Y N 15 M35 C3 H3 SING N N 16 M35 F3 C11 SING N N 17 M35 C20 N3 SING N N 18 M35 N3 HN3 SING N N 19 M35 N3 HN3A SING N N 20 M35 C8 O3 DOUB N N 21 M35 C4 C5 SING Y N 22 M35 F4 C44 SING N N 23 M35 C5 C6 DOUB Y N 24 M35 C5 H5 SING N N 25 M35 N5 C7 SING N N 26 M35 N5 C8 SING N N 27 M35 N5 HN5 SING N N 28 M35 C6 C20 SING N N 29 M35 C10 N6 DOUB Y N 30 M35 C44 C7 DOUB Y N 31 M35 C7 C22 SING Y N 32 M35 C13 C8 SING N N 33 M35 C9 H9 SING N N 34 M35 C9 H9A SING N N 35 M35 C9 H9B SING N N 36 M35 C11 C10 SING N N 37 M35 C10 C12 SING Y N 38 M35 C12 C13 DOUB Y N 39 M35 C12 H12 SING N N 40 M35 C44 C14 SING Y N 41 M35 C14 C16 DOUB Y N 42 M35 C14 H14 SING N N 43 M35 C17 C15 DOUB Y N 44 M35 C15 C23 SING Y N 45 M35 C15 H15 SING N N 46 M35 C16 C18 SING Y N 47 M35 C16 C17 SING Y N 48 M35 C21 C17 SING Y N 49 M35 C22 C18 DOUB Y N 50 M35 C18 H18 SING N N 51 M35 C20 H20 SING N N 52 M35 C20 H20A SING N N 53 M35 C21 C24 DOUB Y N 54 M35 C22 H22 SING N N 55 M35 C26 C23 DOUB Y N 56 M35 C23 H23 SING N N 57 M35 C24 C26 SING Y N 58 M35 C24 H24 SING N N 59 M35 C26 H26 SING N N 60 # 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 M35 SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F)F)C" M35 SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2" M35 SMILES CACTVS 3.370 "C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2" M35 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F" M35 SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F" M35 InChI InChI 1.03 "InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)" M35 InChIKey InChI 1.03 ZLUOAFAJSUPHOG-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 M35 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide" M35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-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 M35 "Create component" 2010-03-14 RCSB M35 "Modify aromatic_flag" 2011-06-04 RCSB M35 "Modify descriptor" 2011-06-04 RCSB #