data_2NM # _chem_comp.id 2NM _chem_comp.name "3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 242.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NM _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 4P75 _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 2NM C1 C1 C 0 1 Y N N 44.709 23.517 23.369 3.667 0.241 0.018 C1 2NM 1 2NM C2 C2 C 0 1 Y N N 43.404 23.555 23.854 3.925 -1.123 -0.014 C2 2NM 2 2NM C3 C3 C 0 1 Y N N 42.358 23.252 22.996 2.880 -2.026 -0.054 C3 2NM 3 2NM C7 C4 C 0 1 Y N N 44.194 22.361 19.831 -0.096 0.274 -0.038 C7 2NM 4 2NM C8 C5 C 0 1 Y N N 43.374 22.223 18.730 -1.250 -0.530 0.022 C8 2NM 5 2NM C9 C6 C 0 1 Y N N 44.221 21.791 17.687 -2.326 0.287 -0.009 C9 2NM 6 2NM C10 C7 C 0 1 N N N 43.872 21.491 16.276 -3.769 -0.146 0.029 C10 2NM 7 2NM F2 F1 F 0 1 N N N 43.495 20.248 16.120 -4.595 0.982 -0.028 F2 2NM 8 2NM F F2 F 0 1 N N N 42.875 22.238 15.850 -4.036 -0.976 -1.065 F 2NM 9 2NM F1 F3 F 0 1 N N N 44.906 21.654 15.449 -4.015 -0.844 1.216 F1 2NM 10 2NM N N1 N 0 1 Y N N 45.480 21.667 18.107 -1.880 1.560 -0.086 N 2NM 11 2NM N1 N2 N 0 1 Y N N 45.431 22.012 19.421 -0.480 1.531 -0.097 N1 2NM 12 2NM C5 C8 C 0 1 Y N N 43.914 22.814 21.208 1.307 -0.211 -0.030 C5 2NM 13 2NM C4 C9 C 0 1 Y N N 42.608 22.892 21.681 1.574 -1.578 -0.062 C4 2NM 14 2NM C6 C10 C 0 1 Y N N 44.969 23.141 22.058 2.360 0.700 0.016 C6 2NM 15 2NM O O1 O 0 1 N N N 45.830 23.903 24.058 4.698 1.126 0.057 O 2NM 16 2NM C C11 C 0 1 N N N 45.659 24.438 25.371 6.020 0.583 0.063 C 2NM 17 2NM H1 H1 H 0 1 N N N 43.210 23.817 24.884 4.944 -1.479 -0.009 H1 2NM 18 2NM H2 H2 H 0 1 N N N 41.340 23.297 23.355 3.085 -3.086 -0.079 H2 2NM 19 2NM H3 H3 H 0 1 N N N 42.311 22.406 18.678 -1.272 -1.608 0.083 H3 2NM 20 2NM H4 H4 H 0 1 N N N 46.279 21.384 17.576 -2.434 2.355 -0.124 H4 2NM 21 2NM H5 H5 H 0 1 N N N 41.784 22.671 21.019 0.760 -2.286 -0.097 H5 2NM 22 2NM H6 H6 H 0 1 N N N 45.986 23.102 21.698 2.158 1.760 0.041 H6 2NM 23 2NM H7 H7 H 0 1 N N N 46.641 24.700 25.792 6.147 -0.053 0.938 H7 2NM 24 2NM H8 H8 H 0 1 N N N 45.030 25.339 25.321 6.174 -0.006 -0.841 H8 2NM 25 2NM H9 H9 H 0 1 N N N 45.174 23.688 26.012 6.746 1.396 0.096 H9 2NM 26 # 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 2NM F1 C10 SING N N 1 2NM F C10 SING N N 2 2NM F2 C10 SING N N 3 2NM C10 C9 SING N N 4 2NM C9 N SING Y N 5 2NM C9 C8 DOUB Y N 6 2NM N N1 SING Y N 7 2NM C8 C7 SING Y N 8 2NM N1 C7 DOUB Y N 9 2NM C7 C5 SING N N 10 2NM C5 C4 DOUB Y N 11 2NM C5 C6 SING Y N 12 2NM C4 C3 SING Y N 13 2NM C6 C1 DOUB Y N 14 2NM C3 C2 DOUB Y N 15 2NM C1 C2 SING Y N 16 2NM C1 O SING N N 17 2NM O C SING N N 18 2NM C2 H1 SING N N 19 2NM C3 H2 SING N N 20 2NM C8 H3 SING N N 21 2NM N H4 SING N N 22 2NM C4 H5 SING N N 23 2NM C6 H6 SING N N 24 2NM C H7 SING N N 25 2NM C H8 SING N N 26 2NM C H9 SING N N 27 # 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 2NM SMILES ACDLabs 12.01 "FC(F)(F)c1cc(nn1)c2cc(OC)ccc2" 2NM InChI InChI 1.03 "InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)" 2NM InChIKey InChI 1.03 ZYXHXNGIOSVJRA-UHFFFAOYSA-N 2NM SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2cc([nH]n2)C(F)(F)F" 2NM SMILES CACTVS 3.385 "COc1cccc(c1)c2cc([nH]n2)C(F)(F)F" 2NM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)c2cc([nH]n2)C(F)(F)F" 2NM SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)c2cc([nH]n2)C(F)(F)F" # 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 2NM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole" 2NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2NM "Create component" 2014-04-18 RCSB 2NM "Initial release" 2014-06-25 RCSB 2NM "Modify descriptor" 2014-09-05 RCSB #