data_A4Q # _chem_comp.id A4Q _chem_comp.name "[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _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 245.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4Q _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 5ORJ _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 A4Q C7 C1 C 0 1 Y N N 4.288 143.492 351.529 1.340 0.622 0.143 C7 A4Q 1 A4Q C8 C2 C 0 1 Y N N 4.448 142.042 351.850 -0.127 0.481 -0.024 C8 A4Q 2 A4Q C12 C3 C 0 1 N N N 4.859 137.827 352.702 -4.357 0.076 -0.504 C12 A4Q 3 A4Q C11 C4 C 0 1 Y N N 4.710 139.295 352.404 -2.867 0.218 -0.335 C11 A4Q 4 A4Q C10 C5 C 0 1 Y N N 3.899 139.740 351.374 -2.215 1.317 -0.864 C10 A4Q 5 A4Q C9 C6 C 0 1 Y N N 3.766 141.089 351.097 -0.850 1.454 -0.713 C9 A4Q 6 A4Q N N1 N 0 1 N N N 5.194 137.536 354.089 -5.042 0.714 0.628 N A4Q 7 A4Q C2 C7 C 0 1 Y N N 5.139 144.162 350.638 2.203 -0.288 -0.464 C2 A4Q 8 A4Q C3 C8 C 0 1 Y N N 4.968 145.528 350.438 3.568 -0.152 -0.306 C3 A4Q 9 A4Q C4 C9 C 0 1 Y N N 3.972 146.223 351.097 4.078 0.885 0.453 C4 A4Q 10 A4Q C5 C10 C 0 1 Y N N 3.131 145.564 351.961 3.227 1.791 1.058 C5 A4Q 11 A4Q C6 C11 C 0 1 Y N N 3.283 144.207 352.178 1.860 1.668 0.902 C6 A4Q 12 A4Q C1 C12 C 0 1 N N N 6.231 143.437 349.885 1.648 -1.419 -1.291 C1 A4Q 13 A4Q C C13 C 0 1 N N N 5.732 142.503 348.820 1.396 -0.931 -2.719 C A4Q 14 A4Q CL CL1 CL 0 0 N N N 6.143 142.710 353.859 0.104 -1.847 1.357 CL A4Q 15 A4Q C14 C14 C 0 1 Y N N 5.260 141.583 352.883 -0.789 -0.628 0.503 C14 A4Q 16 A4Q C13 C15 C 0 1 Y N N 5.392 140.238 353.160 -2.155 -0.753 0.345 C13 A4Q 17 A4Q H1 H1 H 0 1 N N N 3.909 137.327 352.463 -4.665 0.558 -1.433 H1 A4Q 18 A4Q H2 H2 H 0 1 N N N 5.657 137.423 352.061 -4.620 -0.981 -0.539 H2 A4Q 19 A4Q H3 H3 H 0 1 N N N 3.360 139.021 350.775 -2.775 2.071 -1.398 H3 A4Q 20 A4Q H4 H4 H 0 1 N N N 3.126 141.407 350.287 -0.342 2.312 -1.127 H4 A4Q 21 A4Q H5 H5 H 0 1 N N N 5.277 136.547 354.212 -4.765 1.680 0.721 H5 A4Q 22 A4Q H6 H6 H 0 1 N N N 6.062 137.974 354.321 -6.044 0.632 0.538 H6 A4Q 23 A4Q H8 H8 H 0 1 N N N 5.623 146.053 349.758 4.237 -0.857 -0.776 H8 A4Q 24 A4Q H9 H9 H 0 1 N N N 3.855 147.284 350.933 5.147 0.987 0.575 H9 A4Q 25 A4Q H10 H10 H 0 1 N N N 2.350 146.107 352.472 3.631 2.599 1.650 H10 A4Q 26 A4Q H11 H11 H 0 1 N N N 2.616 143.696 352.857 1.196 2.378 1.371 H11 A4Q 27 A4Q H12 H12 H 0 1 N N N 6.818 142.852 350.608 2.364 -2.241 -1.309 H12 A4Q 28 A4Q H13 H13 H 0 1 N N N 6.878 144.188 349.409 0.711 -1.763 -0.854 H13 A4Q 29 A4Q H14 H14 H 0 1 N N N 6.587 142.020 348.325 0.680 -0.109 -2.701 H14 A4Q 30 A4Q H15 H15 H 0 1 N N N 5.091 141.734 349.277 2.333 -0.587 -3.157 H15 A4Q 31 A4Q H16 H16 H 0 1 N N N 5.151 143.070 348.078 0.994 -1.749 -3.317 H16 A4Q 32 A4Q H17 H17 H 0 1 N N N 6.030 139.917 353.970 -2.669 -1.609 0.757 H17 A4Q 33 # 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 A4Q C C1 SING N N 1 A4Q C1 C2 SING N N 2 A4Q C3 C2 DOUB Y N 3 A4Q C3 C4 SING Y N 4 A4Q C2 C7 SING Y N 5 A4Q C4 C5 DOUB Y N 6 A4Q C9 C10 DOUB Y N 7 A4Q C9 C8 SING Y N 8 A4Q C10 C11 SING Y N 9 A4Q C7 C8 SING N N 10 A4Q C7 C6 DOUB Y N 11 A4Q C8 C14 DOUB Y N 12 A4Q C5 C6 SING Y N 13 A4Q C11 C12 SING N N 14 A4Q C11 C13 DOUB Y N 15 A4Q C12 N SING N N 16 A4Q C14 C13 SING Y N 17 A4Q C14 CL SING N N 18 A4Q C12 H1 SING N N 19 A4Q C12 H2 SING N N 20 A4Q C10 H3 SING N N 21 A4Q C9 H4 SING N N 22 A4Q N H5 SING N N 23 A4Q N H6 SING N N 24 A4Q C3 H8 SING N N 25 A4Q C4 H9 SING N N 26 A4Q C5 H10 SING N N 27 A4Q C6 H11 SING N N 28 A4Q C1 H12 SING N N 29 A4Q C1 H13 SING N N 30 A4Q C H14 SING N N 31 A4Q C H15 SING N N 32 A4Q C H16 SING N N 33 A4Q C13 H17 SING N N 34 # 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 A4Q InChI InChI 1.03 "InChI=1S/C15H16ClN/c1-2-12-5-3-4-6-13(12)14-8-7-11(10-17)9-15(14)16/h3-9H,2,10,17H2,1H3" A4Q InChIKey InChI 1.03 VCAZMKAHPZWESR-UHFFFAOYSA-N A4Q SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(CN)cc2Cl" A4Q SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(CN)cc2Cl" A4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CN" A4Q SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(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 A4Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(2-ethylphenyl)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 A4Q "Create component" 2017-08-16 EBI A4Q "Initial release" 2018-02-28 RCSB #