data_54Z # _chem_comp.id 54Z _chem_comp.name "1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 Cl F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-26 _chem_comp.pdbx_modified_date 2016-07-22 _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 225.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54Z _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 5CVF _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 54Z C6 C1 C 0 1 Y N N 80.463 19.138 128.909 0.730 -1.125 -0.085 C6 54Z 1 54Z C2 C2 C 0 1 Y N N 81.732 21.557 128.643 1.408 1.551 -0.292 C2 54Z 2 54Z C4 C3 C 0 1 Y N N 79.750 20.226 128.423 -0.262 -0.154 -0.065 C4 54Z 3 54Z C5 C4 C 0 1 N N N 78.148 19.711 126.825 -2.533 0.537 0.068 C5 54Z 4 54Z C1 C5 C 0 1 Y N N 82.448 20.470 129.123 2.394 0.582 -0.316 C1 54Z 5 54Z CL CL1 CL 0 0 N N N 79.672 17.606 129.091 0.306 -2.803 0.044 CL 54Z 6 54Z O O1 O 0 1 N N N 78.421 20.000 128.093 -1.566 -0.516 0.055 O 54Z 7 54Z F2 F1 F 0 1 N N N 78.587 18.514 126.501 -2.452 1.259 -1.127 F2 54Z 8 54Z F1 F2 F 0 1 N N N 76.855 19.731 126.595 -3.815 -0.009 0.198 F1 54Z 9 54Z F F3 F 0 1 N N N 78.704 20.571 126.000 -2.278 1.391 1.147 F 54Z 10 54Z C3 C6 C 0 1 Y N N 80.396 21.445 128.293 0.081 1.186 -0.169 C3 54Z 11 54Z C7 C7 C 0 1 Y N N 81.793 19.253 129.254 2.056 -0.754 -0.213 C7 54Z 12 54Z C C8 C 0 1 N N N 83.908 20.584 129.492 3.840 0.984 -0.456 C 54Z 13 54Z N N1 N 0 1 N N N 84.385 19.622 130.471 4.421 1.193 0.877 N 54Z 14 54Z H1 H1 H 0 1 N N N 82.227 22.511 128.540 1.675 2.595 -0.372 H1 54Z 15 54Z H2 H2 H 0 1 N N N 79.860 22.305 127.920 -0.689 1.943 -0.154 H2 54Z 16 54Z H3 H3 H 0 1 N N N 82.328 18.392 129.628 2.828 -1.509 -0.232 H3 54Z 17 54Z H4 H4 H 0 1 N N N 84.500 20.455 128.574 4.387 0.195 -0.972 H4 54Z 18 54Z H5 H5 H 0 1 N N N 84.077 21.592 129.898 3.906 1.908 -1.030 H5 54Z 19 54Z H6 H6 H 0 1 N N N 85.357 19.779 130.647 4.314 0.370 1.451 H6 54Z 20 54Z H7 H7 H 0 1 N N N 83.871 19.729 131.322 5.391 1.463 0.810 H7 54Z 21 # 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 54Z F C5 SING N N 1 54Z F2 C5 SING N N 2 54Z F1 C5 SING N N 3 54Z C5 O SING N N 4 54Z O C4 SING N N 5 54Z C3 C4 DOUB Y N 6 54Z C3 C2 SING Y N 7 54Z C4 C6 SING Y N 8 54Z C2 C1 DOUB Y N 9 54Z C6 CL SING N N 10 54Z C6 C7 DOUB Y N 11 54Z C1 C7 SING Y N 12 54Z C1 C SING N N 13 54Z C N SING N N 14 54Z C2 H1 SING N N 15 54Z C3 H2 SING N N 16 54Z C7 H3 SING N N 17 54Z C H4 SING N N 18 54Z C H5 SING N N 19 54Z N H6 SING N N 20 54Z N H7 SING N N 21 # 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 54Z SMILES ACDLabs 12.01 "c1(Cl)cc(ccc1OC(F)(F)F)CN" 54Z InChI InChI 1.03 "InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2" 54Z InChIKey InChI 1.03 OVFDZNSGNUXERC-UHFFFAOYSA-N 54Z SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(OC(F)(F)F)c(Cl)c1" 54Z SMILES CACTVS 3.385 "NCc1ccc(OC(F)(F)F)c(Cl)c1" 54Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CN)Cl)OC(F)(F)F" 54Z SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CN)Cl)OC(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 54Z "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine" 54Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[3-chloranyl-4-(trifluoromethyloxy)phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 54Z "Create component" 2015-07-26 EBI 54Z "Initial release" 2016-07-27 RCSB #