data_R9S # _chem_comp.id R9S _chem_comp.name "2-(2-methylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 149.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9S _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 5RBZ _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 R9S C4 C1 C 0 1 Y N N 25.232 2.832 60.473 2.252 1.444 0.024 C4 R9S 1 R9S C5 C2 C 0 1 Y N N 23.924 2.438 60.690 0.946 1.422 -0.430 C5 R9S 2 R9S C6 C3 C 0 1 Y N N 23.493 1.162 60.335 0.262 0.224 -0.510 C6 R9S 3 R9S C7 C4 C 0 1 N N N 22.057 0.749 60.575 -1.161 0.200 -1.004 C7 R9S 4 R9S C8 C5 C 0 1 N N N 21.170 0.934 59.328 -2.102 0.245 0.172 C8 R9S 5 R9S O O1 O 0 1 N N N 20.919 2.059 58.885 -1.660 0.291 1.301 O R9S 6 R9S N N1 N 0 1 N N N 20.705 -0.175 58.779 -3.435 0.233 -0.030 N R9S 7 R9S C1 C6 C 0 1 Y N N 24.400 0.271 59.742 0.884 -0.953 -0.138 C1 R9S 8 R9S C C7 C 0 1 N N N 24.006 -1.143 59.419 0.139 -2.260 -0.227 C R9S 9 R9S C3 C8 C 0 1 Y N N 26.119 1.970 59.863 2.876 0.266 0.391 C3 R9S 10 R9S C2 C9 C 0 1 Y N N 25.702 0.707 59.495 2.190 -0.932 0.314 C2 R9S 11 R9S H1 H1 H 0 1 N N N 25.559 3.814 60.781 2.786 2.380 0.087 H1 R9S 12 R9S H2 H2 H 0 1 N N N 23.227 3.129 61.141 0.460 2.342 -0.721 H2 R9S 13 R9S H3 H3 H 0 1 N N N 21.647 1.360 61.393 -1.338 1.065 -1.644 H3 R9S 14 R9S H4 H4 H 0 1 N N N 22.039 -0.312 60.865 -1.334 -0.713 -1.573 H4 R9S 15 R9S H5 H5 H 0 1 N N N 20.122 -0.125 57.968 -3.788 0.197 -0.932 H5 R9S 16 R9S H6 H6 H 0 1 N N N 20.936 -1.064 59.175 -4.040 0.262 0.728 H6 R9S 17 R9S H7 H7 H 0 1 N N N 24.208 -1.788 60.287 0.295 -2.702 -1.211 H7 R9S 18 R9S H8 H8 H 0 1 N N N 22.933 -1.179 59.177 0.507 -2.941 0.540 H8 R9S 19 R9S H9 H9 H 0 1 N N N 24.588 -1.498 58.556 -0.926 -2.082 -0.073 H9 R9S 20 R9S H10 H10 H 0 1 N N N 27.136 2.282 59.674 3.896 0.283 0.745 H10 R9S 21 R9S H11 H11 H 0 1 N N N 26.398 0.042 59.005 2.676 -1.852 0.605 H11 R9S 22 # # 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 R9S N C8 SING N N 1 R9S O C8 DOUB N N 2 R9S C8 C7 SING N N 3 R9S C C1 SING N N 4 R9S C2 C1 DOUB Y N 5 R9S C2 C3 SING Y N 6 R9S C1 C6 SING Y N 7 R9S C3 C4 DOUB Y N 8 R9S C6 C7 SING N N 9 R9S C6 C5 DOUB Y N 10 R9S C4 C5 SING Y N 11 R9S C4 H1 SING N N 12 R9S C5 H2 SING N N 13 R9S C7 H3 SING N N 14 R9S C7 H4 SING N N 15 R9S N H5 SING N N 16 R9S N H6 SING N N 17 R9S C H7 SING N N 18 R9S C H8 SING N N 19 R9S C H9 SING N N 20 R9S C3 H10 SING N N 21 R9S C2 H11 SING N N 22 # # 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 R9S SMILES ACDLabs 12.01 "c1cc(CC(=O)N)c(C)cc1" R9S InChI InChI 1.03 "InChI=1S/C9H11NO/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)" R9S InChIKey InChI 1.03 AZWFNQKHHGQCET-UHFFFAOYSA-N R9S SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1CC(N)=O" R9S SMILES CACTVS 3.385 "Cc1ccccc1CC(N)=O" R9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1CC(=O)N" R9S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1CC(=O)N" # # 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 R9S "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methylphenyl)acetamide" R9S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-methylphenyl)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 R9S "Create component" 2020-02-10 RCSB R9S "Modify model coordinates code" 2020-03-19 RCSB R9S "Initial release" 2020-06-03 RCSB ##