data_A8Q # _chem_comp.id A8Q _chem_comp.name "[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 Cl 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 260.782 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8Q _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 5OS7 _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 A8Q C1 C1 C 0 1 N N N 3.146 144.691 352.158 -1.345 -1.436 0.935 C1 A8Q 1 A8Q C7 C2 C 0 1 Y N N 5.111 143.089 349.303 -1.824 2.065 -0.442 C7 A8Q 2 A8Q C8 C3 C 0 1 Y N N 4.383 143.220 350.493 -1.214 0.893 0.001 C8 A8Q 3 A8Q C9 C4 C 0 1 Y N N 4.192 142.001 351.340 0.265 0.774 -0.010 C9 A8Q 4 A8Q C10 C5 C 0 1 Y N N 5.174 141.688 352.286 1.039 1.593 0.810 C10 A8Q 5 A8Q C11 C6 C 0 1 Y N N 5.072 140.542 353.052 2.414 1.477 0.797 C11 A8Q 6 A8Q C12 C7 C 0 1 Y N N 3.988 139.674 352.924 3.026 0.550 -0.028 C12 A8Q 7 A8Q C13 C8 C 0 1 N N N 3.804 138.423 353.777 4.528 0.430 -0.038 C13 A8Q 8 A8Q C2 C9 C 0 1 N N N 3.754 145.735 353.098 -1.821 -2.610 0.076 C2 A8Q 9 A8Q C3 C10 C 0 1 Y N N 3.968 144.504 350.894 -1.998 -0.166 0.454 C3 A8Q 10 A8Q C4 C11 C 0 1 Y N N 4.306 145.614 350.121 -3.373 -0.049 0.462 C4 A8Q 11 A8Q C5 C12 C 0 1 Y N N 5.043 145.464 348.960 -3.973 1.117 0.020 C5 A8Q 12 A8Q C6 C13 C 0 1 Y N N 5.431 144.203 348.545 -3.200 2.173 -0.426 C6 A8Q 13 A8Q CL CL1 CL 0 0 N N N 1.798 141.438 350.104 -0.070 -1.192 -1.855 CL A8Q 14 A8Q C15 C14 C 0 1 Y N N 3.095 141.116 351.218 0.886 -0.163 -0.835 C15 A8Q 15 A8Q C14 C15 C 0 1 Y N N 2.999 139.975 351.993 2.264 -0.266 -0.844 C14 A8Q 16 A8Q N N1 N 1 1 N N N 4.991 137.570 353.860 4.946 -0.554 0.969 N A8Q 17 A8Q C C16 C 0 1 N N N 1.671 145.008 351.856 -1.728 -1.686 2.395 C A8Q 18 A8Q H1 H1 H 0 1 N N N 3.161 143.731 352.695 -0.262 -1.342 0.854 H1 A8Q 19 A8Q H2 H2 H 0 1 N N N 5.426 142.110 348.974 -1.221 2.889 -0.795 H2 A8Q 20 A8Q H3 H3 H 0 1 N N N 6.019 142.347 352.419 0.563 2.318 1.454 H3 A8Q 21 A8Q H4 H4 H 0 1 N N N 5.850 140.314 353.766 3.014 2.112 1.432 H4 A8Q 22 A8Q H5 H5 H 0 1 N N N 3.534 138.738 354.796 4.860 0.105 -1.024 H5 A8Q 23 A8Q H6 H6 H 0 1 N N N 2.983 137.830 353.347 4.971 1.398 0.194 H6 A8Q 24 A8Q H7 H7 H 0 1 N N N 3.124 145.833 353.995 -1.548 -2.432 -0.965 H7 A8Q 25 A8Q H8 H8 H 0 1 N N N 4.765 145.418 353.393 -1.349 -3.529 0.423 H8 A8Q 26 A8Q H9 H9 H 0 1 N N N 3.810 146.705 352.582 -2.903 -2.704 0.156 H9 A8Q 27 A8Q H10 H10 H 0 1 N N N 3.990 146.599 350.431 -3.981 -0.869 0.813 H10 A8Q 28 A8Q H11 H11 H 0 1 N N N 5.315 146.332 348.378 -5.049 1.204 0.028 H11 A8Q 29 A8Q H12 H12 H 0 1 N N N 5.986 144.087 347.626 -3.673 3.081 -0.769 H12 A8Q 30 A8Q H13 H13 H 0 1 N N N 2.153 139.315 351.875 2.746 -0.988 -1.486 H13 A8Q 31 A8Q H14 H14 H 0 1 N N N 4.792 136.775 354.433 4.639 -0.254 1.882 H14 A8Q 32 A8Q H15 H15 H 0 1 N N N 5.246 137.264 352.943 4.536 -1.451 0.754 H15 A8Q 33 A8Q H16 H16 H 0 1 N N N 5.747 138.088 354.260 5.952 -0.635 0.962 H16 A8Q 34 A8Q H17 H17 H 0 1 N N N 1.122 145.134 352.801 -1.256 -2.605 2.742 H17 A8Q 35 A8Q H18 H18 H 0 1 N N N 1.608 145.936 351.269 -1.389 -0.850 3.007 H18 A8Q 36 A8Q H19 H19 H 0 1 N N N 1.228 144.181 351.282 -2.811 -1.780 2.476 H19 A8Q 37 # 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 A8Q C6 C5 DOUB Y N 1 A8Q C6 C7 SING Y N 2 A8Q C5 C4 SING Y N 3 A8Q C7 C8 DOUB Y N 4 A8Q CL C15 SING N N 5 A8Q C4 C3 DOUB Y N 6 A8Q C8 C3 SING Y N 7 A8Q C8 C9 SING N N 8 A8Q C3 C1 SING N N 9 A8Q C15 C9 DOUB Y N 10 A8Q C15 C14 SING Y N 11 A8Q C9 C10 SING Y N 12 A8Q C C1 SING N N 13 A8Q C14 C12 DOUB Y N 14 A8Q C1 C2 SING N N 15 A8Q C10 C11 DOUB Y N 16 A8Q C12 C11 SING Y N 17 A8Q C12 C13 SING N N 18 A8Q C13 N SING N N 19 A8Q C1 H1 SING N N 20 A8Q C7 H2 SING N N 21 A8Q C10 H3 SING N N 22 A8Q C11 H4 SING N N 23 A8Q C13 H5 SING N N 24 A8Q C13 H6 SING N N 25 A8Q C2 H7 SING N N 26 A8Q C2 H8 SING N N 27 A8Q C2 H9 SING N N 28 A8Q C4 H10 SING N N 29 A8Q C5 H11 SING N N 30 A8Q C6 H12 SING N N 31 A8Q C14 H13 SING N N 32 A8Q N H14 SING N N 33 A8Q N H15 SING N N 34 A8Q N H16 SING N N 35 A8Q C H17 SING N N 36 A8Q C H18 SING N N 37 A8Q C H19 SING N N 38 # 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 A8Q InChI InChI 1.03 "InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1" A8Q InChIKey InChI 1.03 XAFZSQVXSGXDQY-UHFFFAOYSA-O A8Q SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl" A8Q SMILES CACTVS 3.385 "CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl" A8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]" A8Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]" # 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 A8Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(2-propan-2-ylphenyl)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 A8Q "Create component" 2017-08-17 EBI A8Q "Initial release" 2018-02-28 RCSB #