data_M37 # _chem_comp.id M37 _chem_comp.name "1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 F4 N5 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 533.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M37 _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 3M37 _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 M37 C1 C1 C 0 1 Y N N 11.315 45.647 64.924 -1.865 3.979 1.294 C1 M37 1 M37 F1 F1 F 0 1 N N N 2.826 44.964 64.854 -7.330 -1.244 0.232 F1 M37 2 M37 N1 N1 N 0 1 Y N N 7.172 44.447 64.472 -3.485 0.262 0.330 N1 M37 3 M37 S1 S1 S 0 1 N N N 6.445 38.302 56.573 5.206 -0.912 1.526 S1 M37 4 M37 C2 C2 C 0 1 Y N N 10.437 46.258 63.936 -1.634 2.891 2.116 C2 M37 5 M37 F2 F2 F 0 1 N N N 3.399 43.771 66.554 -6.243 -3.149 0.873 F2 M37 6 M37 N2 N2 N 0 1 N N N 6.594 39.892 56.390 4.454 0.447 2.099 N2 M37 7 M37 C3 C3 C 0 1 Y N N 9.041 45.879 63.747 -2.170 1.658 1.799 C3 M37 8 M37 F3 F3 F 0 1 N N N 3.954 45.843 66.504 -6.424 -2.628 -1.344 F3 M37 9 M37 N3 N3 N 0 1 N N N 9.488 42.756 67.726 -5.431 2.470 -1.053 N3 M37 10 M37 O3 O3 O 0 1 N N N 8.367 42.815 62.505 -0.834 -1.972 -0.661 O3 M37 11 M37 C4 C4 C 0 1 Y N N 8.503 44.826 64.603 -2.941 1.511 0.654 C4 M37 12 M37 F4 F4 F 0 1 N N N 7.722 42.581 59.821 0.911 2.461 -0.684 F4 M37 13 M37 O4 O4 O 0 1 N N N 5.575 38.082 57.677 6.324 -1.140 2.373 O4 M37 14 M37 C5 C5 C 0 1 Y N N 9.360 44.210 65.599 -3.171 2.605 -0.170 C5 M37 15 M37 N5 N5 N 0 1 N N N 6.434 41.657 62.176 -0.570 0.181 -0.180 N5 M37 16 M37 O5 O5 O 0 1 N N N 6.080 37.786 55.284 4.184 -1.876 1.313 O5 M37 17 M37 C6 C6 C 0 1 Y N N 10.773 44.608 65.768 -2.632 3.836 0.152 C6 M37 18 M37 N6 N6 N 0 1 Y N N 6.224 45.022 65.260 -4.839 -0.091 0.395 N6 M37 19 M37 C7 C7 C 0 1 Y N N 6.958 40.800 61.238 0.808 0.105 -0.405 C7 M37 20 M37 C8 C8 C 0 1 N N N 7.181 42.637 62.769 -1.340 -0.915 -0.336 C8 M37 21 M37 C9 C9 C 0 1 N N N 8.775 43.104 66.472 -4.007 2.450 -1.414 C9 M37 22 M37 C10 C10 C 0 1 Y N N 5.035 44.432 65.030 -4.968 -1.339 0.017 C10 M37 23 M37 C11 C11 C 0 1 N N N 3.750 44.758 65.762 -6.265 -2.104 -0.057 C11 M37 24 M37 C12 C12 C 0 1 Y N N 5.192 43.430 64.034 -3.711 -1.843 -0.306 C12 M37 25 M37 C13 C13 C 0 1 Y N N 6.579 43.470 63.713 -2.791 -0.832 -0.113 C13 M37 26 M37 C14 C14 C 0 1 Y N N 8.215 40.377 59.065 2.896 1.190 -0.880 C14 M37 27 M37 C15 C15 C 0 1 Y N N 10.023 37.415 58.573 5.524 0.182 -2.345 C15 M37 28 M37 C16 C16 C 0 1 Y N N 8.118 38.953 59.329 3.540 -0.046 -0.852 C16 M37 29 M37 C17 C17 C 0 1 Y N N 8.704 38.010 58.310 5.001 -0.129 -1.091 C17 M37 30 M37 C18 C18 C 0 1 Y N N 7.445 38.475 60.529 2.807 -1.206 -0.604 C18 M37 31 M37 C21 C21 C 0 1 Y N N 8.062 37.677 57.037 5.857 -0.518 -0.063 C21 M37 32 M37 C22 C22 C 0 1 Y N N 6.857 39.374 61.495 1.448 -1.128 -0.382 C22 M37 33 M37 C23 C23 C 0 1 Y N N 10.635 36.542 57.579 6.884 0.098 -2.564 C23 M37 34 M37 C24 C24 C 0 1 Y N N 8.689 36.794 56.045 7.217 -0.593 -0.291 C24 M37 35 M37 C26 C26 C 0 1 Y N N 9.990 36.213 56.315 7.729 -0.289 -1.539 C26 M37 36 M37 C44 C44 C 0 1 Y N N 7.626 41.269 60.032 1.536 1.264 -0.657 C44 M37 37 M37 H1 H1 H 0 1 N N N 12.343 45.962 65.023 -1.448 4.943 1.546 H1 M37 38 M37 H2 H2 H 0 1 N N N 10.843 47.037 63.307 -1.035 3.006 3.007 H2 M37 39 M37 HN2 HN2 H 0 1 N N N 5.711 40.282 56.130 4.441 1.256 1.564 HN2 M37 40 M37 HN2A HN2A H 0 0 N N N 6.898 40.299 57.251 4.027 0.435 2.970 HN2A M37 41 M37 H3 H3 H 0 1 N N N 8.427 46.360 63.000 -1.989 0.809 2.442 H3 M37 42 M37 HN3 HN3 H 0 1 N N N 8.998 42.021 68.196 -6.013 2.367 -1.871 HN3 M37 43 M37 HN5 HN5 H 0 1 N N N 5.473 41.561 62.434 -0.972 1.022 0.089 HN5 M37 44 M37 H6 H6 H 0 1 N N N 11.392 44.129 66.512 -2.814 4.688 -0.486 H6 M37 45 M37 H9 H9 H 0 1 N N N 7.765 43.430 66.762 -3.767 1.503 -1.897 H9 M37 46 M37 H12 H12 H 0 1 N N N 4.433 42.786 63.616 -3.495 -2.844 -0.651 H12 M37 47 M37 H14 H14 H 0 1 N N N 8.708 40.753 58.181 3.462 2.089 -1.072 H14 M37 48 M37 H15 H15 H 0 1 N N N 10.537 37.624 59.500 4.865 0.484 -3.146 H15 M37 49 M37 H18 H18 H 0 1 N N N 7.383 37.411 60.703 3.304 -2.165 -0.581 H18 M37 50 M37 H22 H22 H 0 1 N N N 6.360 38.999 62.377 0.881 -2.027 -0.190 H22 M37 51 M37 H23 H23 H 0 1 N N N 11.607 36.121 57.788 7.289 0.334 -3.537 H23 M37 52 M37 H24 H24 H 0 1 N N N 8.182 36.578 55.116 7.881 -0.894 0.505 H24 M37 53 M37 H26 H26 H 0 1 N N N 10.466 35.557 55.601 8.793 -0.349 -1.713 H26 M37 54 M37 H181 H181 H 0 0 N N N 10.416 42.452 67.509 -5.640 1.758 -0.369 H181 M37 55 M37 H19 H19 H 0 1 N N N 8.754 42.193 65.856 -3.795 3.271 -2.099 H19 M37 56 # 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 M37 C1 C6 SING Y N 1 M37 C1 H1 SING N N 2 M37 F1 C11 SING N N 3 M37 N1 C4 SING Y N 4 M37 N1 N6 SING Y N 5 M37 S1 C21 SING N N 6 M37 S1 O4 DOUB N N 7 M37 C2 C1 DOUB Y N 8 M37 C2 H2 SING N N 9 M37 N2 S1 SING N N 10 M37 N2 HN2 SING N N 11 M37 N2 HN2A SING N N 12 M37 C3 C2 SING Y N 13 M37 C3 C4 DOUB Y N 14 M37 C3 H3 SING N N 15 M37 N3 HN3 SING N N 16 M37 O3 C8 DOUB N N 17 M37 C4 C5 SING Y N 18 M37 F4 C44 SING N N 19 M37 C5 C6 DOUB Y N 20 M37 C5 C9 SING N N 21 M37 N5 C8 SING N N 22 M37 N5 HN5 SING N N 23 M37 O5 S1 DOUB N N 24 M37 C6 H6 SING N N 25 M37 C7 N5 SING N N 26 M37 C7 C22 SING Y N 27 M37 C8 C13 SING N N 28 M37 C9 N3 SING N N 29 M37 C9 H9 SING N N 30 M37 C10 N6 DOUB Y N 31 M37 C10 C11 SING N N 32 M37 C11 F2 SING N N 33 M37 C11 F3 SING N N 34 M37 C12 C10 SING Y N 35 M37 C12 H12 SING N N 36 M37 C13 N1 SING Y N 37 M37 C13 C12 DOUB Y N 38 M37 C14 C16 DOUB Y N 39 M37 C14 C44 SING Y N 40 M37 C14 H14 SING N N 41 M37 C15 H15 SING N N 42 M37 C16 C18 SING Y N 43 M37 C17 C15 SING Y N 44 M37 C17 C16 SING Y N 45 M37 C18 C22 DOUB Y N 46 M37 C18 H18 SING N N 47 M37 C21 C17 DOUB Y N 48 M37 C22 H22 SING N N 49 M37 C23 C15 DOUB Y N 50 M37 C23 H23 SING N N 51 M37 C24 C21 SING Y N 52 M37 C24 C26 DOUB Y N 53 M37 C24 H24 SING N N 54 M37 C26 C23 SING Y N 55 M37 C26 H26 SING N N 56 M37 C44 C7 DOUB Y N 57 M37 N3 H181 SING N N 58 M37 C9 H19 SING N N 59 # 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 M37 SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F)F" M37 SMILES_CANONICAL CACTVS 3.370 "NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F" M37 SMILES CACTVS 3.370 "NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F" M37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N" M37 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N" M37 InChI InChI 1.03 "InChI=1S/C24H19F4N5O3S/c25-17-11-14(16-6-2-4-8-21(16)37(30,35)36)9-10-18(17)31-23(34)20-12-22(24(26,27)28)32-33(20)19-7-3-1-5-15(19)13-29/h1-12H,13,29H2,(H,31,34)(H2,30,35,36)" M37 InChIKey InChI 1.03 TYPXEIGMGZWOGB-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 M37 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide" M37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)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 M37 "Create component" 2010-03-14 RCSB M37 "Modify aromatic_flag" 2011-06-04 RCSB M37 "Modify descriptor" 2011-06-04 RCSB #