data_AWE # _chem_comp.id AWE _chem_comp.name "[3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Cl F N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-02-23 _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 235.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWE _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 5OUL _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 AWE C1 C1 C 0 1 Y N N -115.239 -175.142 309.066 -3.009 -0.423 -0.340 C1 AWE 1 AWE C2 C2 C 0 1 Y N N -114.974 -176.406 309.564 -2.229 -1.495 -0.735 C2 AWE 2 AWE C3 C3 C 0 1 Y N N -113.713 -176.746 310.021 -0.853 -1.392 -0.723 C3 AWE 3 AWE C4 C4 C 0 1 Y N N -112.669 -175.825 309.988 -0.249 -0.205 -0.313 C4 AWE 4 AWE C5 C5 C 0 1 Y N N -112.945 -174.558 309.476 -1.039 0.872 0.084 C5 AWE 5 AWE C6 C6 C 0 1 Y N N -114.205 -174.217 309.029 -2.416 0.758 0.068 C6 AWE 6 AWE F F1 F 0 1 N N N -109.189 -175.863 313.363 4.131 -1.907 0.930 F AWE 7 AWE C11 C7 C 0 1 Y N N -109.630 -176.278 312.150 3.380 -0.957 0.332 C11 AWE 8 AWE C10 C8 C 0 1 Y N N -108.826 -177.098 311.411 3.992 0.131 -0.270 C10 AWE 9 AWE C9 C9 C 0 1 Y N N -109.286 -177.506 310.172 3.229 1.107 -0.885 C9 AWE 10 AWE C8 C10 C 0 1 Y N N -110.524 -177.093 309.711 1.853 1.002 -0.902 C8 AWE 11 AWE C12 C11 C 0 1 Y N N -110.862 -175.846 311.727 2.003 -1.073 0.316 C12 AWE 12 AWE C7 C12 C 0 1 Y N N -111.331 -176.258 310.481 1.231 -0.089 -0.298 C7 AWE 13 AWE CL CL1 CL 0 0 N N N -111.688 -173.371 309.339 -0.296 2.355 0.596 CL AWE 14 AWE C C13 C 0 1 N N N -116.595 -174.728 308.563 -4.511 -0.540 -0.361 C AWE 15 AWE N N1 N 0 1 N N N -117.478 -175.800 308.163 -4.981 -1.045 0.936 N AWE 16 AWE H1 H1 H 0 1 N N N -115.766 -177.140 309.596 -2.698 -2.414 -1.053 H1 AWE 17 AWE H2 H2 H 0 1 N N N -113.536 -177.739 310.408 -0.245 -2.230 -1.031 H2 AWE 18 AWE H3 H3 H 0 1 N N N -114.388 -173.223 308.648 -3.030 1.591 0.375 H3 AWE 19 AWE H4 H4 H 0 1 N N N -107.863 -177.417 311.782 5.068 0.217 -0.259 H4 AWE 20 AWE H5 H5 H 0 1 N N N -108.674 -178.152 309.559 3.710 1.952 -1.353 H5 AWE 21 AWE H6 H6 H 0 1 N N N -110.869 -177.422 308.742 1.258 1.765 -1.382 H6 AWE 22 AWE H7 H7 H 0 1 N N N -111.459 -175.197 312.350 1.526 -1.923 0.782 H7 AWE 23 AWE H8 H8 H 0 1 N N N -116.445 -174.073 307.692 -4.950 0.440 -0.550 H8 AWE 24 AWE H9 H9 H 0 1 N N N -117.093 -174.163 309.365 -4.811 -1.230 -1.150 H9 AWE 25 AWE H10 H10 H 0 1 N N N -118.346 -175.417 307.847 -5.986 -1.133 0.947 H10 AWE 26 AWE H11 H11 H 0 1 N N N -117.055 -176.321 307.422 -4.539 -1.923 1.164 H11 AWE 27 # 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 AWE N C SING N N 1 AWE C C1 SING N N 2 AWE C6 C1 DOUB Y N 3 AWE C6 C5 SING Y N 4 AWE C1 C2 SING Y N 5 AWE CL C5 SING N N 6 AWE C5 C4 DOUB Y N 7 AWE C2 C3 DOUB Y N 8 AWE C8 C9 DOUB Y N 9 AWE C8 C7 SING Y N 10 AWE C4 C3 SING Y N 11 AWE C4 C7 SING N N 12 AWE C9 C10 SING Y N 13 AWE C7 C12 DOUB Y N 14 AWE C10 C11 DOUB Y N 15 AWE C12 C11 SING Y N 16 AWE C11 F SING N N 17 AWE C2 H1 SING N N 18 AWE C3 H2 SING N N 19 AWE C6 H3 SING N N 20 AWE C10 H4 SING N N 21 AWE C9 H5 SING N N 22 AWE C8 H6 SING N N 23 AWE C12 H7 SING N N 24 AWE C H8 SING N N 25 AWE C H9 SING N N 26 AWE N H10 SING N N 27 AWE N H11 SING N N 28 # 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 AWE InChI InChI 1.03 "InChI=1S/C13H11ClFN/c14-13-6-9(8-16)4-5-12(13)10-2-1-3-11(15)7-10/h1-7H,8,16H2" AWE InChIKey InChI 1.03 DORNYDQOJKCYQY-UHFFFAOYSA-N AWE SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(c(Cl)c1)c2cccc(F)c2" AWE SMILES CACTVS 3.385 "NCc1ccc(c(Cl)c1)c2cccc(F)c2" AWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2ccc(cc2Cl)CN" AWE SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2ccc(cc2Cl)CN" # 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 AWE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(3-fluorophenyl)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 AWE "Create component" 2017-08-24 EBI AWE "Initial release" 2018-02-28 RCSB #