data_H2J # _chem_comp.id H2J _chem_comp.name "N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 275.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2J _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 5QGX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 H2J N1 N1 N 0 1 N N N 40.931 -42.283 73.934 -1.277 -1.221 -0.461 N1 H2J 1 H2J C4 C1 C 0 1 Y N N 37.383 -45.046 73.169 2.953 -0.740 1.051 C4 H2J 2 H2J C5 C2 C 0 1 Y N N 38.021 -44.492 74.271 2.438 -1.053 -0.193 C5 H2J 3 H2J C6 C3 C 0 1 N N N 39.501 -44.212 74.258 1.126 -1.787 -0.301 C6 H2J 4 H2J C7 C4 C 0 1 N N N 39.811 -42.927 73.525 -0.003 -0.791 -0.362 C7 H2J 5 H2J C8 C5 C 0 1 Y N N 41.420 -41.045 73.459 -2.330 -0.301 -0.427 C8 H2J 6 H2J C10 C6 C 0 1 Y N N 42.590 -39.005 73.912 -3.219 1.861 -0.964 C10 H2J 7 H2J C13 C7 C 0 1 Y N N 41.267 -40.660 72.131 -3.530 -0.641 0.184 C13 H2J 8 H2J C15 C8 C 0 1 Y N N 35.887 -44.399 75.403 4.326 -0.021 -1.242 C15 H2J 9 H2J C1 C9 C 0 1 N N N 33.034 -44.218 74.830 6.502 1.249 1.418 C1 H2J 10 H2J O1 O1 O 0 1 N N N 33.914 -45.198 74.286 6.028 0.957 0.102 O1 H2J 11 H2J C2 C10 C 0 1 Y N N 35.263 -44.953 74.294 4.845 0.295 0.005 C2 H2J 12 H2J C3 C11 C 0 1 Y N N 36.014 -45.279 73.172 4.155 -0.067 1.153 C3 H2J 13 H2J C9 C12 C 0 1 Y N N 42.094 -40.217 74.350 -2.177 0.954 -1.000 C9 H2J 14 H2J C11 C13 C 0 1 Y N N 42.427 -38.604 72.598 -4.414 1.519 -0.360 C11 H2J 15 H2J C12 C14 C 0 1 Y N N 41.778 -39.446 71.727 -4.569 0.271 0.217 C12 H2J 16 H2J CL1 CL1 CL 0 0 N N N 41.562 -38.971 70.065 -6.069 -0.152 0.981 CL1 H2J 17 H2J O2 O2 O 0 1 N N N 39.099 -42.536 72.609 0.234 0.398 -0.323 O2 H2J 18 H2J C14 C15 C 0 1 Y N N 37.252 -44.173 75.381 3.124 -0.694 -1.338 C14 H2J 19 H2J H1 H1 H 0 1 N N N 41.469 -42.732 74.648 -1.462 -2.168 -0.561 H1 H2J 20 H2J H2 H2 H 0 1 N N N 37.962 -45.300 72.294 2.413 -1.017 1.945 H2 H2J 21 H2J H3 H3 H 0 1 N N N 40.019 -45.044 73.758 1.123 -2.396 -1.205 H3 H2J 22 H2J H4 H4 H 0 1 N N N 39.859 -44.128 75.295 0.997 -2.429 0.571 H4 H2J 23 H2J H5 H5 H 0 1 N N N 43.112 -38.361 74.605 -3.099 2.838 -1.409 H5 H2J 24 H2J H6 H6 H 0 1 N N N 40.756 -41.302 71.429 -3.651 -1.615 0.634 H6 H2J 25 H2J H7 H7 H 0 1 N N N 35.310 -44.145 76.280 4.862 0.260 -2.137 H7 H2J 26 H2J H8 H8 H 0 1 N N N 31.995 -44.570 74.745 7.453 1.778 1.353 H8 H2J 27 H2J H9 H9 H 0 1 N N N 33.280 -44.052 75.889 5.774 1.873 1.937 H9 H2J 28 H2J H10 H10 H 0 1 N N N 33.148 -43.275 74.275 6.641 0.319 1.969 H10 H2J 29 H2J H11 H11 H 0 1 N N N 35.535 -45.712 72.306 4.557 0.178 2.125 H11 H2J 30 H2J H12 H12 H 0 1 N N N 42.229 -40.520 75.378 -1.243 1.222 -1.472 H12 H2J 31 H2J H13 H13 H 0 1 N N N 42.802 -37.648 72.263 -5.227 2.230 -0.334 H13 H2J 32 H2J H14 H14 H 0 1 N N N 37.729 -43.739 76.247 2.719 -0.940 -2.309 H14 H2J 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 H2J CL1 C12 SING N N 1 H2J C12 C13 DOUB Y N 2 H2J C12 C11 SING Y N 3 H2J C13 C8 SING Y N 4 H2J C11 C10 DOUB Y N 5 H2J O2 C7 DOUB N N 6 H2J C4 C3 DOUB Y N 7 H2J C4 C5 SING Y N 8 H2J C3 C2 SING Y N 9 H2J C8 N1 SING N N 10 H2J C8 C9 DOUB Y N 11 H2J C7 N1 SING N N 12 H2J C7 C6 SING N N 13 H2J C10 C9 SING Y N 14 H2J C6 C5 SING N N 15 H2J C5 C14 DOUB Y N 16 H2J O1 C2 SING N N 17 H2J O1 C1 SING N N 18 H2J C2 C15 DOUB Y N 19 H2J C14 C15 SING Y N 20 H2J N1 H1 SING N N 21 H2J C4 H2 SING N N 22 H2J C6 H3 SING N N 23 H2J C6 H4 SING N N 24 H2J C10 H5 SING N N 25 H2J C13 H6 SING N N 26 H2J C15 H7 SING N N 27 H2J C1 H8 SING N N 28 H2J C1 H9 SING N N 29 H2J C1 H10 SING N N 30 H2J C3 H11 SING N N 31 H2J C9 H12 SING N N 32 H2J C11 H13 SING N N 33 H2J C14 H14 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 H2J SMILES ACDLabs 12.01 "N(C(Cc1ccc(cc1)OC)=O)c2cccc(c2)Cl" H2J InChI InChI 1.03 "InChI=1S/C15H14ClNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)" H2J InChIKey InChI 1.03 YWOVILWNVBQOEA-UHFFFAOYSA-N H2J SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1" H2J SMILES CACTVS 3.385 "COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1" H2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cccc(c2)Cl" H2J SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cccc(c2)Cl" # # 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 H2J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide" H2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chlorophenyl)-2-(4-methoxyphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2J "Create component" 2018-06-11 RCSB H2J "Initial release" 2019-03-27 RCSB ##