data_J27 # _chem_comp.id J27 _chem_comp.name "[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl F N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-17 _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 250.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J27 _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 5OS8 _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 J27 CL CL1 CL 0 0 N N N -113.030 -178.347 310.901 0.250 -2.134 -0.792 CL J27 1 J27 C13 C1 C 0 1 Y N N -113.459 -176.844 310.158 1.108 -0.739 -0.215 C13 J27 2 J27 C12 C2 C 0 1 Y N N -114.797 -176.549 309.981 2.486 -0.768 -0.113 C12 J27 3 J27 C10 C3 C 0 1 Y N N -115.180 -175.328 309.442 3.170 0.343 0.346 C10 J27 4 J27 C11 C4 C 0 1 N N N -116.638 -174.987 309.303 4.673 0.306 0.456 C11 J27 5 J27 N N1 N 1 1 N N N -117.393 -175.944 308.494 5.267 0.765 -0.807 N J27 6 J27 C9 C5 C 0 1 Y N N -114.185 -174.435 309.060 2.481 1.487 0.705 C9 J27 7 J27 C8 C6 C 0 1 Y N N -112.845 -174.741 309.219 1.105 1.528 0.607 C8 J27 8 J27 C7 C7 C 0 1 Y N N -112.455 -175.956 309.783 0.410 0.414 0.140 C7 J27 9 J27 C6 C8 C 0 1 Y N N -111.005 -176.251 309.976 -1.070 0.451 0.032 C6 J27 10 J27 C1 C9 C 0 1 Y N N -110.401 -176.251 311.255 -1.849 -0.386 0.828 C1 J27 11 J27 C C10 C 0 1 N N N -111.140 -175.826 312.503 -1.191 -1.330 1.800 C J27 12 J27 C5 C11 C 0 1 Y N N -110.253 -176.629 308.858 -1.684 1.328 -0.861 C5 J27 13 J27 C4 C12 C 0 1 Y N N -108.929 -177.007 308.991 -3.059 1.359 -0.958 C4 J27 14 J27 C3 C13 C 0 1 Y N N -108.375 -176.992 310.239 -3.831 0.521 -0.169 C3 J27 15 J27 F F1 F 0 1 N N N -107.075 -177.343 310.374 -5.178 0.555 -0.267 F J27 16 J27 C2 C14 C 0 1 Y N N -109.071 -176.635 311.369 -3.225 -0.347 0.725 C2 J27 17 J27 H1 H1 H 0 1 N N N -115.549 -177.271 310.263 3.029 -1.659 -0.392 H1 J27 18 J27 H2 H2 H 0 1 N N N -116.719 -173.996 308.833 4.994 0.958 1.267 H2 J27 19 J27 H3 H3 H 0 1 N N N -117.084 -174.954 310.308 4.997 -0.715 0.660 H3 J27 20 J27 H4 H4 H 0 1 N N N -118.350 -175.657 308.444 6.273 0.740 -0.734 H4 J27 21 J27 H5 H5 H 0 1 N N N -117.007 -175.979 307.572 4.970 0.160 -1.558 H5 J27 22 J27 H6 H6 H 0 1 N N N -117.338 -176.850 308.913 4.967 1.709 -0.996 H6 J27 23 J27 H7 H7 H 0 1 N N N -114.464 -173.484 308.631 3.021 2.350 1.066 H7 J27 24 J27 H8 H8 H 0 1 N N N -112.094 -174.032 308.903 0.569 2.422 0.887 H8 J27 25 J27 H9 H9 H 0 1 N N N -111.624 -176.702 312.960 -1.068 -0.834 2.763 H9 J27 26 J27 H10 H10 H 0 1 N N N -110.429 -175.386 313.218 -1.816 -2.215 1.926 H10 J27 27 J27 H11 H11 H 0 1 N N N -111.905 -175.081 312.240 -0.215 -1.626 1.416 H11 J27 28 J27 H12 H12 H 0 1 N N N -110.712 -176.626 307.880 -1.083 1.982 -1.476 H12 J27 29 J27 H13 H13 H 0 1 N N N -108.349 -177.306 308.131 -3.536 2.038 -1.649 H13 J27 30 J27 H14 H14 H 0 1 N N N -108.589 -176.653 312.335 -3.830 -0.996 1.341 H14 J27 31 # 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 J27 N C11 SING N N 1 J27 C5 C4 DOUB Y N 2 J27 C5 C6 SING Y N 3 J27 C4 C3 SING Y N 4 J27 C9 C8 DOUB Y N 5 J27 C9 C10 SING Y N 6 J27 C8 C7 SING Y N 7 J27 C11 C10 SING N N 8 J27 C10 C12 DOUB Y N 9 J27 C7 C6 SING N N 10 J27 C7 C13 DOUB Y N 11 J27 C6 C1 DOUB Y N 12 J27 C12 C13 SING Y N 13 J27 C13 CL SING N N 14 J27 C3 F SING N N 15 J27 C3 C2 DOUB Y N 16 J27 C1 C2 SING Y N 17 J27 C1 C SING N N 18 J27 C12 H1 SING N N 19 J27 C11 H2 SING N N 20 J27 C11 H3 SING N N 21 J27 N H4 SING N N 22 J27 N H5 SING N N 23 J27 N H6 SING N N 24 J27 C9 H7 SING N N 25 J27 C8 H8 SING N N 26 J27 C H9 SING N N 27 J27 C H10 SING N N 28 J27 C H11 SING N N 29 J27 C5 H12 SING N N 30 J27 C4 H13 SING N N 31 J27 C2 H14 SING N N 32 # 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 J27 InChI InChI 1.03 "InChI=1S/C14H13ClFN/c1-9-6-11(16)3-5-12(9)13-4-2-10(8-17)7-14(13)15/h2-7H,8,17H2,1H3/p+1" J27 InChIKey InChI 1.03 NTGIJTSMASUCKW-UHFFFAOYSA-O J27 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl" J27 SMILES CACTVS 3.385 "Cc1cc(F)ccc1c2ccc(C[NH3+])cc2Cl" J27 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])F" J27 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1c2ccc(cc2Cl)C[NH3+])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 J27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(4-fluoranyl-2-methyl-phenyl)phenyl]methylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J27 "Create component" 2017-08-17 EBI J27 "Initial release" 2018-02-28 RCSB #