data_AFW # _chem_comp.id AFW _chem_comp.name "[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 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 2017-08-18 _chem_comp.pdbx_modified_date 2018-08-31 _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 315.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFW _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 5OSU _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 AFW C2 C1 C 0 1 Y N N -107.292 -176.366 306.078 2.023 1.973 0.523 C2 AFW 1 AFW C4 C2 C 0 1 Y N N -107.791 -176.357 308.436 2.620 -0.306 0.075 C4 AFW 2 AFW C5 C3 C 0 1 Y N N -109.093 -175.966 308.147 1.288 -0.669 0.093 C5 AFW 3 AFW C6 C4 C 0 1 Y N N -109.516 -175.775 306.834 0.310 0.291 0.340 C6 AFW 4 AFW C7 C5 C 0 1 Y N N -110.950 -175.439 306.618 -1.122 -0.094 0.361 C7 AFW 5 AFW F2 F1 F 0 1 N N N -107.599 -175.493 310.612 4.857 -0.988 0.483 F2 AFW 6 AFW C14 C6 C 0 1 N N N -107.373 -176.557 309.855 3.679 -1.348 -0.179 C14 AFW 7 AFW F F2 F 0 1 N N N -108.018 -177.589 310.438 3.237 -2.588 0.296 F AFW 8 AFW F1 F3 F 0 1 N N N -106.062 -176.767 309.987 3.925 -1.437 -1.554 F1 AFW 9 AFW C3 C7 C 0 1 Y N N -106.899 -176.550 307.389 2.987 1.010 0.289 C3 AFW 10 AFW C1 C8 C 0 1 Y N N -108.594 -175.963 305.797 0.683 1.622 0.550 C1 AFW 11 AFW O O1 O 0 1 N N N -109.043 -175.653 304.544 -0.265 2.567 0.780 O AFW 12 AFW C C9 C 0 1 N N N -108.091 -175.579 303.481 0.190 3.906 0.987 C AFW 13 AFW C13 C10 C 0 1 Y N N -111.380 -174.232 306.084 -1.996 0.407 -0.604 C13 AFW 14 AFW CL CL1 CL 0 0 N N N -110.214 -173.010 305.686 -1.410 1.482 -1.834 CL AFW 15 AFW C12 C11 C 0 1 Y N N -112.714 -173.979 305.846 -3.329 0.045 -0.579 C12 AFW 16 AFW C10 C12 C 0 1 Y N N -113.673 -174.948 306.115 -3.797 -0.812 0.401 C10 AFW 17 AFW C11 C13 C 0 1 N N N -115.119 -174.616 305.748 -5.252 -1.202 0.424 C11 AFW 18 AFW N N1 N 0 1 N N N -116.036 -175.711 305.555 -5.446 -2.414 -0.384 N AFW 19 AFW C9 C14 C 0 1 Y N N -113.253 -176.147 306.676 -2.934 -1.311 1.360 C9 AFW 20 AFW C8 C15 C 0 1 Y N N -111.920 -176.386 306.942 -1.599 -0.961 1.342 C8 AFW 21 AFW H1 H1 H 0 1 N N N -106.591 -176.534 305.274 2.315 3.000 0.689 H1 AFW 22 AFW H2 H2 H 0 1 N N N -109.790 -175.807 308.956 1.006 -1.698 -0.075 H2 AFW 23 AFW H3 H3 H 0 1 N N N -105.883 -176.848 307.603 4.030 1.287 0.273 H3 AFW 24 AFW H4 H4 H 0 1 N N N -108.606 -175.322 302.544 -0.666 4.558 1.159 H4 AFW 25 AFW H5 H5 H 0 1 N N N -107.343 -174.806 303.712 0.850 3.936 1.854 H5 AFW 26 AFW H6 H6 H 0 1 N N N -107.590 -176.552 303.369 0.734 4.245 0.105 H6 AFW 27 AFW H7 H7 H 0 1 N N N -113.016 -173.021 305.448 -4.006 0.432 -1.325 H7 AFW 28 AFW H8 H8 H 0 1 N N N -115.095 -174.040 304.811 -5.560 -1.397 1.451 H8 AFW 29 AFW H9 H9 H 0 1 N N N -115.525 -173.987 306.554 -5.852 -0.391 0.012 H9 AFW 30 AFW H10 H10 H 0 1 N N N -116.940 -175.352 305.321 -4.851 -3.162 -0.062 H10 AFW 31 AFW H11 H11 H 0 1 N N N -115.707 -176.295 304.813 -6.415 -2.697 -0.384 H11 AFW 32 AFW H13 H13 H 0 1 N N N -113.984 -176.907 306.909 -3.305 -1.980 2.123 H13 AFW 33 AFW H14 H14 H 0 1 N N N -111.626 -177.316 307.406 -0.926 -1.356 2.089 H14 AFW 34 # 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 AFW C O SING N N 1 AFW O C1 SING N N 2 AFW N C11 SING N N 3 AFW CL C13 SING N N 4 AFW C11 C10 SING N N 5 AFW C1 C2 DOUB Y N 6 AFW C1 C6 SING Y N 7 AFW C12 C13 DOUB Y N 8 AFW C12 C10 SING Y N 9 AFW C2 C3 SING Y N 10 AFW C13 C7 SING Y N 11 AFW C10 C9 DOUB Y N 12 AFW C7 C6 SING N N 13 AFW C7 C8 DOUB Y N 14 AFW C9 C8 SING Y N 15 AFW C6 C5 DOUB Y N 16 AFW C3 C4 DOUB Y N 17 AFW C5 C4 SING Y N 18 AFW C4 C14 SING N N 19 AFW C14 F1 SING N N 20 AFW C14 F SING N N 21 AFW C14 F2 SING N N 22 AFW C2 H1 SING N N 23 AFW C5 H2 SING N N 24 AFW C3 H3 SING N N 25 AFW C H4 SING N N 26 AFW C H5 SING N N 27 AFW C H6 SING N N 28 AFW C12 H7 SING N N 29 AFW C11 H8 SING N N 30 AFW C11 H9 SING N N 31 AFW N H10 SING N N 32 AFW N H11 SING N N 33 AFW C9 H13 SING N N 34 AFW C8 H14 SING N N 35 # 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 AFW InChI InChI 1.03 "InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3" AFW InChIKey InChI 1.03 VOTNOJWYNLDIBK-UHFFFAOYSA-N AFW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F" AFW SMILES CACTVS 3.385 "COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F" AFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F" AFW SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1c2ccc(cc2Cl)CN)C(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 AFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]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 AFW "Create component" 2017-08-18 EBI AFW "Initial release" 2018-09-05 RCSB #