data_R9J # _chem_comp.id R9J _chem_comp.name "2-methyl-N-(4-methylphenyl)-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O2" _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 193.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9J _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 5RBX _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 R9J C4 C1 C 0 1 Y N N 23.782 0.618 60.006 0.686 -0.479 0.005 C4 R9J 1 R9J C5 C2 C 0 1 Y N N 24.081 -0.581 59.380 1.596 -1.509 0.208 C5 R9J 2 R9J C6 C3 C 0 1 Y N N 23.402 -1.734 59.721 2.951 -1.240 0.215 C6 R9J 3 R9J C7 C4 C 0 1 N N N 25.773 2.061 60.232 -1.647 0.356 -0.055 C7 R9J 4 R9J C8 C5 C 0 1 N N N 26.808 0.994 59.894 -1.507 1.086 -1.393 C8 R9J 5 R9J C9 C6 C 0 1 N N N 25.532 2.090 61.735 -1.371 1.334 1.090 C9 R9J 6 R9J C10 C7 C 0 1 N N N 26.235 3.437 59.788 -3.045 -0.189 0.076 C10 R9J 7 R9J O1 O1 O 0 1 N N N 25.379 4.210 59.263 -3.889 0.447 0.663 O1 R9J 8 R9J O O2 O 0 1 N N N 27.434 3.670 59.950 -3.354 -1.381 -0.459 O R9J 9 R9J N N1 N 0 1 N N N 24.513 1.726 59.565 -0.685 -0.747 0.003 N R9J 10 R9J C3 C8 C 0 1 Y N N 22.803 0.643 60.996 1.142 0.818 -0.190 C3 R9J 11 R9J C2 C9 C 0 1 Y N N 22.123 -0.520 61.322 2.498 1.080 -0.182 C2 R9J 12 R9J C1 C10 C 0 1 Y N N 22.416 -1.731 60.699 3.401 0.053 0.021 C1 R9J 13 R9J C C11 C 0 1 N N N 21.752 -3.010 61.147 4.880 0.343 0.030 C R9J 14 R9J H1 H1 H 0 1 N N N 24.849 -0.614 58.621 1.245 -2.519 0.361 H1 R9J 15 R9J H2 H2 H 0 1 N N N 23.643 -2.658 59.216 3.659 -2.040 0.373 H2 R9J 16 R9J H3 H3 H 0 1 N N N 27.760 1.235 60.390 -0.460 1.336 -1.562 H3 R9J 17 R9J H4 H4 H 0 1 N N N 26.451 0.014 60.243 -1.862 0.441 -2.197 H4 R9J 18 R9J H5 H5 H 0 1 N N N 26.960 0.963 58.805 -2.100 2.000 -1.372 H5 R9J 19 R9J H6 H6 H 0 1 N N N 26.470 2.341 62.252 -1.993 2.220 0.969 H6 R9J 20 R9J H7 H7 H 0 1 N N N 24.770 2.848 61.970 -1.603 0.854 2.041 H7 R9J 21 R9J H8 H8 H 0 1 N N N 25.182 1.102 62.069 -0.320 1.623 1.075 H8 R9J 22 R9J H9 H9 H 0 1 N N N 27.637 4.536 59.617 -4.264 -1.689 -0.349 H9 R9J 23 R9J H10 H10 H 0 1 N N N 24.725 1.571 58.600 -1.000 -1.664 0.039 H10 R9J 24 R9J H11 H11 H 0 1 N N N 22.574 1.566 61.508 0.437 1.621 -0.349 H11 R9J 25 R9J H12 H12 H 0 1 N N N 21.350 -0.487 62.075 2.853 2.089 -0.334 H12 R9J 26 R9J H13 H13 H 0 1 N N N 22.338 -3.463 61.960 5.275 0.247 -0.981 H13 R9J 27 R9J H14 H14 H 0 1 N N N 20.736 -2.789 61.506 5.049 1.357 0.392 H14 R9J 28 R9J H15 H15 H 0 1 N N N 21.697 -3.711 60.301 5.385 -0.366 0.687 H15 R9J 29 # # 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 R9J O1 C10 DOUB N N 1 R9J C5 C6 DOUB Y N 2 R9J C5 C4 SING Y N 3 R9J N C4 SING N N 4 R9J N C7 SING N N 5 R9J C6 C1 SING Y N 6 R9J C10 O SING N N 7 R9J C10 C7 SING N N 8 R9J C8 C7 SING N N 9 R9J C4 C3 DOUB Y N 10 R9J C7 C9 SING N N 11 R9J C1 C SING N N 12 R9J C1 C2 DOUB Y N 13 R9J C3 C2 SING Y N 14 R9J C5 H1 SING N N 15 R9J C6 H2 SING N N 16 R9J C8 H3 SING N N 17 R9J C8 H4 SING N N 18 R9J C8 H5 SING N N 19 R9J C9 H6 SING N N 20 R9J C9 H7 SING N N 21 R9J C9 H8 SING N N 22 R9J O H9 SING N N 23 R9J N H10 SING N N 24 R9J C3 H11 SING N N 25 R9J C2 H12 SING N N 26 R9J C H13 SING N N 27 R9J C H14 SING N N 28 R9J C H15 SING N N 29 # # 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 R9J SMILES ACDLabs 12.01 "c1(ccc(cc1)C)NC(C)(C)C(O)=O" R9J InChI InChI 1.03 "InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)" R9J InChIKey InChI 1.03 SDRDMLFVFFTPAW-UHFFFAOYSA-N R9J SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(C)(C)C(O)=O)cc1" R9J SMILES CACTVS 3.385 "Cc1ccc(NC(C)(C)C(O)=O)cc1" R9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)NC(C)(C)C(=O)O" R9J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)NC(C)(C)C(=O)O" # # 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 R9J "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-N-(4-methylphenyl)-L-alanine" R9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-2-[(4-methylphenyl)amino]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R9J "Create component" 2020-02-10 RCSB R9J "Modify model coordinates code" 2020-03-19 RCSB R9J "Initial release" 2020-06-03 RCSB ##