data_1NG # _chem_comp.id 1NG _chem_comp.name "1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 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 2010-11-10 _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 377.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NG _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 2XXH _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 1NG F1 F1 F 0 1 N N N 57.560 86.821 56.260 -4.320 3.083 -0.032 F1 1NG 1 1NG C2 C2 C 0 1 N N N 58.739 86.239 56.322 -4.844 1.786 -0.068 C2 1NG 2 1NG F3 F3 F 0 1 N N N 59.589 87.233 56.161 -5.699 1.598 1.024 F3 1NG 3 1NG F4 F4 F 0 1 N N N 58.838 85.641 57.498 -5.559 1.605 -1.257 F4 1NG 4 1NG C5 C5 C 0 1 Y N N 58.955 85.227 55.224 -3.717 0.788 -0.002 C5 1NG 5 1NG N6 N6 N 0 1 Y N N 57.915 84.394 54.961 -2.448 1.069 0.170 N6 1NG 6 1NG N7 N7 N 0 1 Y N N 58.398 83.584 53.921 -1.727 -0.134 0.174 N7 1NG 7 1NG C8 C8 C 0 1 Y N N 59.658 83.876 53.569 -2.605 -1.140 -0.000 C8 1NG 8 1NG C9 C9 C 0 1 N N N 60.545 83.265 52.515 -2.321 -2.620 -0.064 C9 1NG 9 1NG C10 C10 C 0 1 N N N 61.577 84.333 52.164 -3.640 -3.374 0.144 C10 1NG 10 1NG C11 C11 C 0 1 N N N 62.307 84.751 53.448 -4.709 -2.804 -0.792 C11 1NG 11 1NG C12 C12 C 0 1 N N N 61.405 85.587 54.352 -5.103 -1.398 -0.323 C12 1NG 12 1NG C13 C13 C 0 1 Y N N 60.042 84.935 54.390 -3.844 -0.596 -0.107 C13 1NG 13 1NG C14 C14 C 0 1 Y N N 57.637 82.608 53.384 -0.340 -0.265 0.329 C14 1NG 14 1NG C15 C15 C 0 1 Y N N 58.091 81.322 53.099 0.366 -1.164 -0.458 C15 1NG 15 1NG C16 C16 C 0 1 Y N N 57.274 80.294 52.613 1.733 -1.291 -0.302 C16 1NG 16 1NG C17 C17 C 0 1 Y N N 55.915 80.510 52.406 2.397 -0.524 0.637 C17 1NG 17 1NG C18 C18 C 0 1 N N N 55.003 79.417 51.878 3.888 -0.665 0.804 C18 1NG 18 1NG C19 C19 C 0 1 N N N 54.165 78.729 52.827 4.590 0.302 -0.113 C19 1NG 19 1NG O20 O20 O 0 1 N N N 54.556 78.860 54.182 3.944 1.034 -0.832 O20 1NG 20 1NG N21 N21 N 0 1 N N N 52.812 79.211 52.625 5.937 0.354 -0.135 N21 1NG 21 1NG C22 C22 C 0 1 N N N 52.330 79.708 51.345 6.747 1.247 -0.978 C22 1NG 22 1NG C23 C23 C 0 1 N N N 50.929 79.143 51.157 8.229 0.935 -0.683 C23 1NG 23 1NG C24 C24 C 0 1 N N N 50.531 78.576 52.503 8.174 -0.505 -0.108 C24 1NG 24 1NG C25 C25 C 0 1 N N N 51.682 78.833 53.470 6.842 -0.469 0.687 C25 1NG 25 1NG C26 C26 C 0 1 Y N N 55.427 81.782 52.667 1.696 0.372 1.423 C26 1NG 26 1NG C27 C27 C 0 1 Y N N 56.272 82.780 53.143 0.331 0.507 1.268 C27 1NG 27 1NG H9 H9 H 0 1 N N N 61.038 82.360 52.900 -1.905 -2.872 -1.039 H9 1NG 28 1NG H9A H9A H 0 1 N N N 59.966 82.960 51.631 -1.615 -2.893 0.719 H9A 1NG 29 1NG H10 H10 H 0 1 N N N 62.300 83.928 51.441 -3.493 -4.431 -0.075 H10 1NG 30 1NG H10A H10A H 0 0 N N N 61.077 85.205 51.716 -3.965 -3.259 1.179 H10A 1NG 31 1NG H11 H11 H 0 1 N N N 62.616 83.846 53.992 -4.313 -2.750 -1.806 H11 1NG 32 1NG H11A H11A H 0 0 N N N 63.180 85.359 53.170 -5.586 -3.450 -0.779 H11A 1NG 33 1NG H12 H12 H 0 1 N N N 61.828 85.630 55.367 -5.722 -0.918 -1.081 H12 1NG 34 1NG H12A H12A H 0 0 N N N 61.325 86.613 53.964 -5.656 -1.465 0.614 H12A 1NG 35 1NG H15 H15 H 0 1 N N N 59.136 81.105 53.263 -0.152 -1.764 -1.191 H15 1NG 36 1NG H16 H16 H 0 1 N N N 57.702 79.326 52.397 2.283 -1.990 -0.915 H16 1NG 37 1NG H18 H18 H 0 1 N N N 54.333 79.888 51.144 4.160 -0.448 1.837 H18 1NG 38 1NG H18A H18A H 0 0 N N N 55.682 78.645 51.488 4.187 -1.684 0.556 H18A 1NG 39 1NG H22 H22 H 0 1 N N N 52.303 80.808 51.346 6.531 1.060 -2.030 H22 1NG 40 1NG H22A H22A H 0 0 N N N 52.994 79.397 50.525 6.530 2.286 -0.732 H22A 1NG 41 1NG H23 H23 H 0 1 N N N 50.229 79.932 50.845 8.818 0.962 -1.599 H23 1NG 42 1NG H23A H23A H 0 0 N N N 50.906 78.373 50.372 8.630 1.630 0.055 H23A 1NG 43 1NG H24 H24 H 0 1 N N N 49.616 79.068 52.865 8.135 -1.244 -0.908 H24 1NG 44 1NG H24A H24A H 0 0 N N N 50.329 77.498 52.423 9.018 -0.693 0.556 H24A 1NG 45 1NG H25 H25 H 0 1 N N N 51.913 77.931 54.055 6.992 -0.009 1.663 H25 1NG 46 1NG H25A H25A H 0 0 N N N 51.436 79.617 54.201 6.441 -1.477 0.800 H25A 1NG 47 1NG H26 H26 H 0 1 N N N 54.383 82.000 52.499 2.218 0.970 2.156 H26 1NG 48 1NG H27 H27 H 0 1 N N N 55.844 83.752 53.339 -0.216 1.211 1.879 H27 1NG 49 # 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 1NG F1 C2 SING N N 1 1NG C2 F3 SING N N 2 1NG C2 F4 SING N N 3 1NG C2 C5 SING N N 4 1NG C5 N6 DOUB Y N 5 1NG C5 C13 SING Y N 6 1NG N6 N7 SING Y N 7 1NG N7 C8 SING Y N 8 1NG N7 C14 SING Y N 9 1NG C8 C9 SING N N 10 1NG C8 C13 DOUB Y N 11 1NG C9 C10 SING N N 12 1NG C10 C11 SING N N 13 1NG C11 C12 SING N N 14 1NG C12 C13 SING N N 15 1NG C14 C15 DOUB Y N 16 1NG C14 C27 SING Y N 17 1NG C15 C16 SING Y N 18 1NG C16 C17 DOUB Y N 19 1NG C17 C18 SING N N 20 1NG C17 C26 SING Y N 21 1NG C18 C19 SING N N 22 1NG C19 O20 DOUB N N 23 1NG C19 N21 SING N N 24 1NG N21 C22 SING N N 25 1NG N21 C25 SING N N 26 1NG C22 C23 SING N N 27 1NG C23 C24 SING N N 28 1NG C24 C25 SING N N 29 1NG C26 C27 DOUB Y N 30 1NG C9 H9 SING N N 31 1NG C9 H9A SING N N 32 1NG C10 H10 SING N N 33 1NG C10 H10A SING N N 34 1NG C11 H11 SING N N 35 1NG C11 H11A SING N N 36 1NG C12 H12 SING N N 37 1NG C12 H12A SING N N 38 1NG C15 H15 SING N N 39 1NG C16 H16 SING N N 40 1NG C18 H18 SING N N 41 1NG C18 H18A SING N N 42 1NG C22 H22 SING N N 43 1NG C22 H22A SING N N 44 1NG C23 H23 SING N N 45 1NG C23 H23A SING N N 46 1NG C24 H24 SING N N 47 1NG C24 H24A SING N N 48 1NG C25 H25 SING N N 49 1NG C25 H25A SING N N 50 1NG C26 H26 SING N N 51 1NG C27 H27 SING N N 52 # 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 1NG SMILES ACDLabs 12.01 "FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4" 1NG SMILES_CANONICAL CACTVS 3.352 "FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14" 1NG SMILES CACTVS 3.352 "FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14" 1NG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4" 1NG SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4" 1NG InChI InChI 1.03 "InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2" 1NG InChIKey InChI 1.03 PGXLUSOTMSRODM-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 1NG "SYSTEMATIC NAME" ACDLabs 12.01 "1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone" 1NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NG "Create component" 2010-11-10 EBI 1NG "Modify aromatic_flag" 2011-06-04 RCSB 1NG "Modify descriptor" 2011-06-04 RCSB #