data_O64 # _chem_comp.id O64 _chem_comp.name "2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 Cl F3 N O2" _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 293.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O64 _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 3OVX _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 O64 C1 C1 C 0 1 Y N N 28.894 33.902 20.467 -2.220 -0.637 -0.121 C1 O64 1 O64 C2 C2 C 0 1 Y N N 30.039 33.437 21.119 -2.168 -1.976 -0.459 C2 O64 2 O64 C3 C3 C 0 1 Y N N 30.567 34.144 22.198 -0.948 -2.612 -0.612 C3 O64 3 O64 C4 C4 C 0 1 Y N N 29.954 35.318 22.626 0.226 -1.912 -0.427 C4 O64 4 O64 C5 C5 C 0 1 Y N N 28.816 35.786 21.973 0.183 -0.559 -0.086 C5 O64 5 O64 C6 C6 C 0 1 Y N N 28.287 35.071 20.908 -1.052 0.077 0.067 C6 O64 6 O64 CL7 CL7 CL 0 0 N N N 26.820 35.660 20.066 -1.118 1.759 0.491 CL7 O64 7 O64 C8 C8 C 0 1 N N N 28.163 37.044 22.475 1.437 0.197 0.113 C8 O64 8 O64 N9 N9 N 0 1 N N N 28.785 38.232 22.394 2.626 -0.420 -0.034 N9 O64 9 O64 O10 O10 O 0 1 N N N 27.065 36.914 22.982 1.396 1.375 0.410 O10 O64 10 O64 C11 C11 C 0 1 N N S 28.211 39.486 22.890 3.869 0.329 0.163 C11 O64 11 O64 C12 C12 C 0 1 N N N 27.978 40.422 21.699 4.239 1.035 -1.116 C12 O64 12 O64 O13 O13 O 0 1 N N N 27.050 41.459 22.061 3.537 0.923 -2.092 O13 O64 13 O64 C14 C14 C 0 1 N N N 29.259 40.099 23.819 4.989 -0.636 0.556 C14 O64 14 O64 C15 C15 C 0 1 N N N 29.455 39.276 25.074 4.672 -1.259 1.917 C15 O64 15 O64 C16 C16 C 0 1 N N N 28.295 33.150 19.304 -3.553 0.048 0.038 C16 O64 16 O64 F17 F17 F 0 1 N N N 28.242 33.927 18.242 -4.580 -0.870 -0.206 F17 O64 17 O64 F18 F18 F 0 1 N N N 27.069 32.754 19.606 -3.670 0.545 1.340 F18 O64 18 O64 F19 F19 F 0 1 N N N 29.004 32.074 19.027 -3.646 1.105 -0.875 F19 O64 19 O64 H2 H2 H 0 1 N N N 30.516 32.527 20.786 -3.084 -2.530 -0.604 H2 O64 20 O64 H3 H3 H 0 1 N N N 31.451 33.781 22.701 -0.915 -3.659 -0.875 H3 O64 21 O64 H4 H4 H 0 1 N N N 30.360 35.866 23.464 1.177 -2.410 -0.547 H4 O64 22 O64 HN9 HN9 H 0 1 N N N 29.691 38.262 21.971 2.659 -1.360 -0.271 HN9 O64 23 O64 H11 H11 H 0 1 N N N 27.257 39.325 23.414 3.728 1.064 0.956 H11 O64 24 O64 H12 H12 H 0 1 N N N 28.443 40.318 20.730 5.133 1.640 -1.160 H12 O64 25 O64 H14 H14 H 0 1 N N N 30.217 40.153 23.281 5.071 -1.423 -0.194 H14 O64 26 O64 H14A H14A H 0 0 N N N 28.926 41.107 24.108 5.932 -0.093 0.616 H14A O64 27 O64 H15 H15 H 0 1 N N N 30.215 39.753 25.711 4.591 -0.472 2.667 H15 O64 28 O64 H15A H15A H 0 0 N N N 28.504 39.213 25.623 3.729 -1.802 1.856 H15A O64 29 O64 H15B H15B H 0 0 N N N 29.788 38.264 24.800 5.470 -1.947 2.197 H15B O64 30 # 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 O64 C1 C2 DOUB Y N 1 O64 C1 C6 SING Y N 2 O64 C1 C16 SING N N 3 O64 C2 C3 SING Y N 4 O64 C2 H2 SING N N 5 O64 C3 C4 DOUB Y N 6 O64 C3 H3 SING N N 7 O64 C4 C5 SING Y N 8 O64 C4 H4 SING N N 9 O64 C5 C6 DOUB Y N 10 O64 C5 C8 SING N N 11 O64 C6 CL7 SING N N 12 O64 C8 N9 SING N N 13 O64 C8 O10 DOUB N N 14 O64 N9 C11 SING N N 15 O64 N9 HN9 SING N N 16 O64 C11 C12 SING N N 17 O64 C11 C14 SING N N 18 O64 C11 H11 SING N N 19 O64 C12 O13 DOUB N N 20 O64 C12 H12 SING N N 21 O64 C14 C15 SING N N 22 O64 C14 H14 SING N N 23 O64 C14 H14A SING N N 24 O64 C15 H15 SING N N 25 O64 C15 H15A SING N N 26 O64 C15 H15B SING N N 27 O64 C16 F17 SING N N 28 O64 C16 F18 SING N N 29 O64 C16 F19 SING N N 30 # 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 O64 SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl" O64 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O" O64 SMILES CACTVS 3.370 "CC[CH](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O" O64 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F" O64 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F" O64 InChI InChI 1.03 "InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1" O64 InChIKey InChI 1.03 NPWUKONGKBALPD-ZETCQYMHSA-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 O64 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide" O64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-chloro-N-[(2S)-1-oxobutan-2-yl]-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 O64 "Create component" 2010-09-20 RCSB O64 "Modify descriptor" 2011-06-04 RCSB #