data_O96 # _chem_comp.id O96 _chem_comp.name "N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl F3 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-20 _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 443.804 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O96 _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 3OVZ _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 O96 N1 N1 N 0 1 N N N 28.698 42.652 21.219 7.461 2.694 1.011 N1 O96 1 O96 C4 C4 C 0 1 N N N 27.925 41.623 21.690 6.827 1.572 0.618 C4 O96 2 O96 C5 C5 C 0 1 N N N 28.349 40.182 21.390 5.390 1.626 0.223 C5 O96 3 O96 C6 C6 C 0 1 N N S 28.356 39.342 22.697 4.681 0.371 -0.217 C6 O96 4 O96 N8 N8 N 0 1 N N N 28.779 37.996 22.327 3.234 0.598 -0.203 N8 O96 5 O96 C10 C10 C 0 1 N N N 28.004 36.877 22.516 2.390 -0.443 -0.060 C10 O96 6 O96 C11 C11 C 0 1 Y N N 28.630 35.640 22.034 0.933 -0.215 -0.046 C11 O96 7 O96 C12 C12 C 0 1 Y N N 29.751 35.128 22.693 0.424 1.080 -0.182 C12 O96 8 O96 C14 C14 C 0 1 Y N N 30.347 33.958 22.219 -0.936 1.288 -0.169 C14 O96 9 O96 C16 C16 C 0 1 Y N N 29.830 33.293 21.085 -1.806 0.213 -0.021 C16 O96 10 O96 C17 C17 C 0 1 Y N N 28.695 33.821 20.411 -1.306 -1.076 0.115 C17 O96 11 O96 C18 C18 C 0 1 Y N N 28.110 35.004 20.903 0.055 -1.295 0.097 C18 O96 12 O96 CL19 CL19 CL 0 0 N N N 26.722 35.678 20.111 0.679 -2.906 0.266 CL19 O96 13 O96 C20 C20 C 0 1 N N N 28.050 33.209 19.183 -2.253 -2.237 0.276 C20 O96 14 O96 F21 F21 F 0 1 N N N 28.724 32.153 18.650 -1.640 -3.237 1.039 F21 O96 15 O96 F22 F22 F 0 1 N N N 27.942 34.135 18.189 -3.416 -1.804 0.922 F22 O96 16 O96 F23 F23 F 0 1 N N N 26.788 32.725 19.347 -2.583 -2.748 -0.984 F23 O96 17 O96 O24 O24 O 0 1 N N N 30.355 32.150 20.547 -3.146 0.424 -0.008 O24 O96 18 O96 C25 C25 C 0 1 N N N 31.167 31.225 21.281 -3.592 1.774 -0.152 C25 O96 19 O96 C28 C28 C 0 1 Y N N 30.703 29.823 20.976 -5.098 1.813 -0.114 C28 O96 20 O96 N29 N29 N 0 1 Y N N 30.420 29.531 19.673 -5.723 2.967 -0.236 N29 O96 21 O96 C30 C30 C 0 1 Y N N 29.991 28.279 19.380 -7.039 3.049 -0.209 C30 O96 22 O96 C32 C32 C 0 1 Y N N 29.830 27.298 20.347 -7.815 1.916 -0.051 C32 O96 23 O96 C34 C34 C 0 1 Y N N 30.124 27.610 21.672 -7.193 0.684 0.080 C34 O96 24 O96 C36 C36 C 0 1 Y N N 30.567 28.886 21.998 -5.807 0.637 0.041 C36 O96 25 O96 O38 O38 O 0 1 N N N 26.886 36.870 22.994 2.830 -1.571 0.059 O38 O96 26 O96 C39 C39 C 0 1 N N N 29.282 39.884 23.804 5.127 0.004 -1.633 C39 O96 27 O96 C42 C42 C 0 1 N N N 28.848 39.411 25.187 4.504 -1.335 -2.033 C42 O96 28 O96 O46 O46 O 0 1 N N N 29.661 40.152 20.821 4.794 2.677 0.257 O46 O96 29 O96 O47 O47 O 0 1 N N N 26.913 41.846 22.336 7.426 0.517 0.584 O47 O96 30 O96 HN1 HN1 H 0 1 N N N 28.436 43.599 21.403 8.396 2.659 1.268 HN1 O96 31 O96 HN1A HN1A H 0 0 N N N 29.524 42.456 20.691 6.983 3.538 1.034 HN1A O96 32 O96 H6 H6 H 0 1 N N N 27.344 39.377 23.127 4.928 -0.443 0.465 H6 O96 33 O96 HN8 HN8 H 0 1 N N N 29.682 37.881 21.913 2.883 1.497 -0.298 HN8 O96 34 O96 H12 H12 H 0 1 N N N 30.152 35.632 23.560 1.099 1.916 -0.297 H12 O96 35 O96 H14 H14 H 0 1 N N N 31.213 33.557 22.725 -1.329 2.289 -0.274 H14 O96 36 O96 H25 H25 H 0 1 N N N 32.220 31.340 20.985 -3.193 2.377 0.664 H25 O96 37 O96 H25A H25A H 0 0 N N N 31.070 31.421 22.359 -3.241 2.173 -1.104 H25A O96 38 O96 H30 H30 H 0 1 N N N 29.766 28.036 18.352 -7.516 4.012 -0.312 H30 O96 39 O96 H32 H32 H 0 1 N N N 29.483 26.311 20.078 -8.892 1.990 -0.030 H32 O96 40 O96 H34 H34 H 0 1 N N N 30.008 26.863 22.443 -7.773 -0.218 0.204 H34 O96 41 O96 H36 H36 H 0 1 N N N 30.801 29.145 23.020 -5.290 -0.306 0.136 H36 O96 42 O96 H39 H39 H 0 1 N N N 30.305 39.527 23.614 4.801 0.778 -2.329 H39 O96 43 O96 H39A H39A H 0 0 N N N 29.252 40.983 23.782 6.213 -0.077 -1.663 H39A O96 44 O96 H42 H42 H 0 1 N N N 29.532 39.818 25.946 4.829 -2.109 -1.338 H42 O96 45 O96 H42A H42A H 0 0 N N N 27.825 39.761 25.390 3.417 -1.254 -2.003 H42A O96 46 O96 H42B H42B H 0 0 N N N 28.873 38.312 25.223 4.821 -1.597 -3.042 H42B O96 47 # 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 O96 N1 C4 SING N N 1 O96 N1 HN1 SING N N 2 O96 N1 HN1A SING N N 3 O96 C4 O47 DOUB N N 4 O96 C5 C4 SING N N 5 O96 C5 C6 SING N N 6 O96 C6 C39 SING N N 7 O96 C6 H6 SING N N 8 O96 N8 C6 SING N N 9 O96 N8 C10 SING N N 10 O96 N8 HN8 SING N N 11 O96 C10 O38 DOUB N N 12 O96 C11 C10 SING N N 13 O96 C11 C12 SING Y N 14 O96 C12 H12 SING N N 15 O96 C14 C12 DOUB Y N 16 O96 C14 H14 SING N N 17 O96 C16 C14 SING Y N 18 O96 C17 C16 DOUB Y N 19 O96 C17 C18 SING Y N 20 O96 C18 C11 DOUB Y N 21 O96 CL19 C18 SING N N 22 O96 C20 C17 SING N N 23 O96 C20 F23 SING N N 24 O96 F21 C20 SING N N 25 O96 F22 C20 SING N N 26 O96 O24 C16 SING N N 27 O96 O24 C25 SING N N 28 O96 C25 H25 SING N N 29 O96 C25 H25A SING N N 30 O96 C28 C25 SING N N 31 O96 C28 C36 SING Y N 32 O96 N29 C28 DOUB Y N 33 O96 C30 N29 SING Y N 34 O96 C30 C32 DOUB Y N 35 O96 C30 H30 SING N N 36 O96 C32 C34 SING Y N 37 O96 C32 H32 SING N N 38 O96 C34 C36 DOUB Y N 39 O96 C34 H34 SING N N 40 O96 C36 H36 SING N N 41 O96 C39 C42 SING N N 42 O96 C39 H39 SING N N 43 O96 C39 H39A SING N N 44 O96 C42 H42 SING N N 45 O96 C42 H42A SING N N 46 O96 C42 H42B SING N N 47 O96 O46 C5 DOUB N N 48 # 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 O96 SMILES ACDLabs 12.01 "O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2Cl)C(F)(F)F)CC" O96 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O" O96 SMILES CACTVS 3.370 "CC[CH](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O" O96 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2" O96 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2" O96 InChI InChI 1.03 "InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1" O96 InChIKey InChI 1.03 VMSZYKRQEOLBRN-LBPRGKRZSA-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 O96 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-1-amino-1,2-dioxopentan-3-yl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide" O96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(3S)-1-azanyl-1,2-dioxo-pentan-3-yl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)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 O96 "Create component" 2010-09-20 RCSB O96 "Modify descriptor" 2011-06-04 RCSB #