data_1NE # _chem_comp.id 1NE _chem_comp.name "N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _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 337.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NE _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 2XX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 1NE C1 C1 C 0 1 N N N 61.276 32.200 43.015 7.129 -0.319 -0.495 C1 1NE 1 1NE N2 N2 N 0 1 N N N 61.225 30.994 42.196 5.669 -0.399 -0.570 N2 1NE 2 1NE C3 C3 C 0 1 N N N 61.816 31.010 40.875 5.020 -0.800 -1.820 C3 1NE 3 1NE C4 C4 C 0 1 N N N 60.646 29.920 42.710 4.922 -0.102 0.512 C4 1NE 4 1NE O5 O5 O 0 1 N N N 59.553 29.967 43.268 5.460 0.142 1.574 O5 1NE 5 1NE C6 C6 C 0 1 Y N N 61.090 28.502 42.840 3.449 -0.075 0.408 C6 1NE 6 1NE C7 C7 C 0 1 Y N N 60.204 27.405 42.840 2.717 0.903 1.084 C7 1NE 7 1NE C8 C8 C 0 1 Y N N 60.720 26.140 42.995 1.343 0.925 0.984 C8 1NE 8 1NE C9 C9 C 0 1 Y N N 62.106 26.019 43.141 0.685 -0.025 0.211 C9 1NE 9 1NE C10 C10 C 0 1 Y N N 62.972 27.117 43.138 1.411 -1.000 -0.464 C10 1NE 10 1NE C11 C11 C 0 1 Y N N 62.477 28.385 42.988 2.785 -1.025 -0.373 C11 1NE 11 1NE N12 N12 N 0 1 Y N N 62.702 24.742 43.340 -0.709 0.000 0.113 N12 1NE 12 1NE N13 N13 N 0 1 Y N N 63.593 24.591 44.453 -1.565 -1.108 0.194 N13 1NE 13 1NE C14 C14 C 0 1 Y N N 63.904 23.323 44.814 -2.799 -0.687 0.058 C14 1NE 14 1NE C15 C15 C 0 1 Y N N 63.245 22.461 44.043 -2.772 0.696 -0.114 C15 1NE 15 1NE C16 C16 C 0 1 N N N 63.117 20.936 43.954 -3.941 1.629 -0.308 C16 1NE 16 1NE C17 C17 C 0 1 N N N 62.224 20.334 42.878 -3.467 3.062 -0.038 C17 1NE 17 1NE C18 C18 C 0 1 N N N 61.811 21.196 41.664 -2.187 3.336 -0.833 C18 1NE 18 1NE C19 C19 C 0 1 N N N 61.536 22.636 42.067 -1.029 2.529 -0.233 C19 1NE 19 1NE C20 C20 C 0 1 Y N N 62.364 23.357 43.209 -1.476 1.098 -0.073 C20 1NE 20 1NE C21 C21 C 0 1 N N N 64.854 22.941 45.906 -4.035 -1.550 0.083 C21 1NE 21 1NE F22 F22 F 0 1 N N N 65.453 21.791 45.734 -3.677 -2.867 0.389 F22 1NE 22 1NE F23 F23 F 0 1 N N N 65.846 23.779 45.852 -4.920 -1.069 1.054 F23 1NE 23 1NE F24 F24 F 0 1 N N N 64.203 22.792 47.019 -4.654 -1.514 -1.171 F24 1NE 24 1NE H11C H11C H 0 0 N N N 60.783 32.010 43.980 7.454 0.684 -0.772 H11C 1NE 25 1NE H12C H12C H 0 0 N N N 62.325 32.481 43.189 7.454 -0.538 0.523 H12C 1NE 26 1NE H13C H13C H 0 0 N N N 60.758 33.019 42.494 7.568 -1.045 -1.180 H13C 1NE 27 1NE H31C H31C H 0 0 N N N 61.687 30.025 40.403 5.682 -0.584 -2.659 H31C 1NE 28 1NE H32C H32C H 0 0 N N N 61.322 31.778 40.262 4.806 -1.868 -1.792 H32C 1NE 29 1NE H33C H33C H 0 0 N N N 62.889 31.240 40.956 4.089 -0.247 -1.940 H33C 1NE 30 1NE H7 H7 H 0 1 N N N 59.141 27.555 42.721 3.227 1.641 1.685 H7 1NE 31 1NE H11 H11 H 0 1 N N N 63.123 29.250 42.984 3.348 -1.780 -0.901 H11 1NE 32 1NE H8 H8 H 0 1 N N N 60.078 25.271 43.004 0.776 1.681 1.508 H8 1NE 33 1NE H10 H10 H 0 1 N N N 64.035 26.964 43.254 0.896 -1.737 -1.063 H10 1NE 34 1NE H161 H161 H 0 0 N N N 64.130 20.549 43.770 -4.307 1.550 -1.332 H161 1NE 35 1NE H162 H162 H 0 0 N N N 62.710 20.601 44.920 -4.738 1.368 0.388 H162 1NE 36 1NE H171 H171 H 0 0 N N N 62.771 19.470 42.471 -4.242 3.765 -0.343 H171 1NE 37 1NE H172 H172 H 0 0 N N N 61.290 20.042 43.380 -3.265 3.183 1.027 H172 1NE 38 1NE H181 H181 H 0 0 N N N 62.628 21.185 40.928 -2.335 3.041 -1.872 H181 1NE 39 1NE H182 H182 H 0 0 N N N 60.897 20.771 41.223 -1.952 4.399 -0.787 H182 1NE 40 1NE H191 H191 H 0 0 N N N 61.704 23.233 41.159 -0.167 2.575 -0.898 H191 1NE 41 1NE H192 H192 H 0 0 N N N 60.490 22.652 42.406 -0.763 2.938 0.742 H192 1NE 42 # 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 1NE C1 N2 SING N N 1 1NE N2 C3 SING N N 2 1NE N2 C4 SING N N 3 1NE C4 O5 DOUB N N 4 1NE C4 C6 SING N N 5 1NE C6 C7 SING Y N 6 1NE C6 C11 DOUB Y N 7 1NE C7 C8 DOUB Y N 8 1NE C8 C9 SING Y N 9 1NE C9 C10 DOUB Y N 10 1NE C9 N12 SING Y N 11 1NE C10 C11 SING Y N 12 1NE N12 N13 SING Y N 13 1NE N12 C20 SING Y N 14 1NE N13 C14 DOUB Y N 15 1NE C14 C15 SING Y N 16 1NE C14 C21 SING N N 17 1NE C15 C16 SING N N 18 1NE C15 C20 DOUB Y N 19 1NE C16 C17 SING N N 20 1NE C17 C18 SING N N 21 1NE C18 C19 SING N N 22 1NE C19 C20 SING N N 23 1NE C21 F22 SING N N 24 1NE C21 F23 SING N N 25 1NE C21 F24 SING N N 26 1NE C1 H11C SING N N 27 1NE C1 H12C SING N N 28 1NE C1 H13C SING N N 29 1NE C3 H31C SING N N 30 1NE C3 H32C SING N N 31 1NE C3 H33C SING N N 32 1NE C7 H7 SING N N 33 1NE C11 H11 SING N N 34 1NE C8 H8 SING N N 35 1NE C10 H10 SING N N 36 1NE C16 H161 SING N N 37 1NE C16 H162 SING N N 38 1NE C17 H171 SING N N 39 1NE C17 H172 SING N N 40 1NE C18 H181 SING N N 41 1NE C18 H182 SING N N 42 1NE C19 H191 SING N N 43 1NE C19 H192 SING N N 44 # 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 1NE SMILES ACDLabs 12.01 "FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3" 1NE SMILES_CANONICAL CACTVS 3.370 "CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F" 1NE SMILES CACTVS 3.370 "CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F" 1NE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3" 1NE SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3" 1NE InChI InChI 1.03 "InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3" 1NE InChIKey InChI 1.03 UDKLBQULCJTEOC-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 1NE "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide" 1NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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 1NE "Create component" 2010-11-09 EBI 1NE "Modify aromatic_flag" 2011-06-04 RCSB 1NE "Modify descriptor" 2011-06-04 RCSB #