data_MHU # _chem_comp.id MHU _chem_comp.name "4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-15 _chem_comp.pdbx_modified_date 2023-11-03 _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 222.284 _chem_comp.one_letter_code F _chem_comp.three_letter_code MHU _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 2Z2P _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MHU N N N 0 1 N N N Y Y N -22.594 17.205 -20.402 2.076 1.413 0.174 N MHU 1 MHU CA CA C 0 1 N N S Y N N -21.579 17.103 -21.496 2.280 -0.041 0.219 CA MHU 2 MHU C C C 0 1 N N N Y N Y -21.970 16.013 -22.488 3.740 -0.349 0.006 C MHU 3 MHU O O O 0 1 N N N Y N Y -22.074 14.870 -22.050 4.477 0.496 -0.444 O MHU 4 MHU CB CB C 0 1 N N N N N N -20.125 16.936 -21.004 1.452 -0.707 -0.882 CB MHU 5 MHU CG CG C 0 1 Y N N N N N -19.078 16.998 -22.085 -0.014 -0.502 -0.601 CG MHU 6 MHU CD1 CD1 C 0 1 Y N N N N N -18.775 18.163 -22.705 -0.664 0.610 -1.105 CD1 MHU 7 MHU CE1 CE1 C 0 1 Y N N N N N -17.805 18.254 -23.718 -2.008 0.801 -0.850 CE1 MHU 8 MHU CZ CZ C 0 1 Y N N N N N -17.099 17.117 -24.125 -2.706 -0.125 -0.086 CZ MHU 9 MHU CE2 CE2 C 0 1 Y N N N N N -17.414 15.939 -23.480 -2.051 -1.241 0.419 CE2 MHU 10 MHU CD2 CD2 C 0 1 Y N N N N N -18.370 15.881 -22.494 -0.708 -1.429 0.155 CD2 MHU 11 MHU NZ NZ N 0 1 N N N N N N -16.114 17.199 -25.147 -4.065 0.065 0.175 NZ MHU 12 MHU CZ1 CZ1 C 0 1 N N N N N N -15.821 18.408 -25.778 -4.725 1.305 -0.243 CZ1 MHU 13 MHU CZ2 CZ2 C 0 1 N N N N N N -15.392 16.023 -25.555 -4.832 -0.975 0.865 CZ2 MHU 14 MHU CM CM C 0 1 N N N N N N -22.287 16.661 -19.059 2.237 2.009 1.507 CM MHU 15 MHU OXT OXT O 0 1 N Y N Y N Y -22.205 16.263 -23.810 4.221 -1.563 0.317 OXT MHU 16 MHU H H H 0 1 N Y N Y Y N -22.768 18.181 -20.274 2.697 1.845 -0.493 H MHU 17 MHU HA HA H 0 1 N N N Y N N -21.588 18.075 -22.010 1.966 -0.422 1.191 HA MHU 18 MHU HM1 HM1 H 0 1 N N N N N N -22.211 15.565 -19.115 1.994 3.071 1.462 HM1 MHU 19 MHU HM2 HM2 H 0 1 N N N N N N -21.332 17.077 -18.705 1.568 1.513 2.210 HM2 MHU 20 MHU HM3 HM3 H 0 1 N N N N N N -23.090 16.937 -18.360 3.268 1.886 1.837 HM3 MHU 21 MHU HB1 HB1 H 0 1 N N N N N N -19.918 17.748 -20.291 1.704 -0.262 -1.845 HB1 MHU 22 MHU HB2 HB2 H 0 1 N N N N N N -20.059 15.930 -20.564 1.672 -1.774 -0.906 HB2 MHU 23 MHU HXT HXT H 0 1 N Y N Y N Y -22.436 15.453 -24.250 5.164 -1.714 0.162 HXT MHU 24 MHU HD1 HD1 H 0 1 N N N N N N -19.300 19.059 -22.409 -0.120 1.330 -1.698 HD1 MHU 25 MHU HD2 HD2 H 0 1 N N N N N N -18.576 14.932 -22.022 -0.199 -2.298 0.543 HD2 MHU 26 MHU HE1 HE1 H 0 1 N N N N N N -17.604 19.207 -24.185 -2.514 1.670 -1.243 HE1 MHU 27 MHU HE2 HE2 H 0 1 N N N N N N -16.894 15.035 -23.758 -2.591 -1.963 1.013 HE2 MHU 28 MHU H11 H11 H 0 1 N N N N N N -15.744 19.206 -25.025 -5.121 1.184 -1.251 H11 MHU 29 MHU H12 H12 H 0 1 N N N N N N -14.866 18.318 -26.316 -5.540 1.532 0.444 H12 MHU 30 MHU H13 H13 H 0 1 N N N N N N -16.622 18.653 -26.491 -4.003 2.122 -0.232 H13 MHU 31 MHU H21 H21 H 0 1 N N N N N N -15.208 16.063 -26.639 -4.160 -1.776 1.175 H21 MHU 32 MHU H22 H22 H 0 1 N N N N N N -14.431 15.979 -25.021 -5.316 -0.547 1.743 H22 MHU 33 MHU H23 H23 H 0 1 N N N N N N -15.985 15.128 -25.317 -5.589 -1.376 0.191 H23 MHU 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 MHU N CA SING N N 1 MHU N CM SING N N 2 MHU CA C SING N N 3 MHU CA CB SING N N 4 MHU C O DOUB N N 5 MHU C OXT SING N N 6 MHU CB CG SING N N 7 MHU CG CD1 SING Y N 8 MHU CG CD2 DOUB Y N 9 MHU CD1 CE1 DOUB Y N 10 MHU CE1 CZ SING Y N 11 MHU CZ CE2 DOUB Y N 12 MHU CZ NZ SING N N 13 MHU CE2 CD2 SING Y N 14 MHU NZ CZ1 SING N N 15 MHU NZ CZ2 SING N N 16 MHU N H SING N N 17 MHU CA HA SING N N 18 MHU CM HM1 SING N N 19 MHU CM HM2 SING N N 20 MHU CM HM3 SING N N 21 MHU CB HB1 SING N N 22 MHU CB HB2 SING N N 23 MHU OXT HXT SING N N 24 MHU CD1 HD1 SING N N 25 MHU CD2 HD2 SING N N 26 MHU CE1 HE1 SING N N 27 MHU CE2 HE2 SING N N 28 MHU CZ1 H11 SING N N 29 MHU CZ1 H12 SING N N 30 MHU CZ1 H13 SING N N 31 MHU CZ2 H21 SING N N 32 MHU CZ2 H22 SING N N 33 MHU CZ2 H23 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 MHU SMILES ACDLabs 10.04 "O=C(O)C(NC)Cc1ccc(N(C)C)cc1" MHU SMILES_CANONICAL CACTVS 3.352 "CN[C@@H](Cc1ccc(cc1)N(C)C)C(O)=O" MHU SMILES CACTVS 3.352 "CN[CH](Cc1ccc(cc1)N(C)C)C(O)=O" MHU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN[C@@H](Cc1ccc(cc1)N(C)C)C(=O)O" MHU SMILES "OpenEye OEToolkits" 1.6.1 "CNC(Cc1ccc(cc1)N(C)C)C(=O)O" MHU InChI InChI 1.03 "InChI=1S/C12H18N2O2/c1-13-11(12(15)16)8-9-4-6-10(7-5-9)14(2)3/h4-7,11,13H,8H2,1-3H3,(H,15,16)/t11-/m0/s1" MHU InChIKey InChI 1.03 QKRKFUDFXFNQML-NSHDSACASA-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 MHU "SYSTEMATIC NAME" ACDLabs 10.04 "4-(dimethylamino)-N-methyl-L-phenylalanine" MHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-3-(4-dimethylaminophenyl)-2-methylamino-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 MHU "Create component" 2010-07-15 EBI MHU "Modify aromatic_flag" 2011-06-04 RCSB MHU "Modify descriptor" 2011-06-04 RCSB MHU "Modify one letter code" 2019-10-07 PDBE MHU "Modify backbone" 2023-11-03 PDBE #