data_13E # _chem_comp.id 13E _chem_comp.name "N-[(2S)-2-amino-3-phenylpropyl]-L-methionine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H22 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-02 _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 282.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 13E _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 3URI _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.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 13E N N N 0 1 N N N Y Y N 4.419 31.997 15.100 1.227 1.163 -0.189 N 13E 1 13E CA C1 C 0 1 N N S Y N N 5.117 33.214 14.705 1.436 -0.262 0.100 C1 13E 2 13E C2 C2 C 0 1 N N N N N N 6.585 33.101 15.045 2.584 -0.416 1.100 C2 13E 3 13E C3 C3 C 0 1 Y N N N N N 6.969 32.822 16.496 3.868 0.055 0.468 C3 13E 4 13E C4 C4 C 0 1 Y N N N N N 8.150 32.109 16.733 4.252 1.378 0.585 C4 13E 5 13E C5 C5 C 0 1 Y N N N N N 6.197 33.261 17.580 4.666 -0.838 -0.224 C5 13E 6 13E C6 C6 C 0 1 Y N N N N N 8.553 31.848 18.041 5.430 1.809 0.005 C6 13E 7 13E C7 C7 C 0 1 Y N N N N N 6.606 32.987 18.881 5.844 -0.406 -0.804 C7 13E 8 13E C8 C8 C 0 1 Y N N N N N 7.784 32.287 19.117 6.225 0.918 -0.692 C8 13E 9 13E C9 C9 C 0 1 N N N Y N N 5.007 33.524 13.213 0.157 -0.854 0.696 C9 13E 10 13E N2 N2 N 0 1 N N N Y N N 3.655 33.810 12.803 -0.969 -0.599 -0.212 N2 13E 11 13E C10 C10 C 0 1 N N S Y N N 3.495 34.954 11.897 -2.217 -1.155 0.328 C10 13E 12 13E C11 C11 C 0 1 N N N N N N 2.306 34.675 10.949 -3.409 -0.389 -0.249 C11 13E 13 13E C12 C12 C 0 1 N N N N N N 1.002 34.115 11.539 -3.367 1.061 0.239 C12 13E 14 13E SD SD S 0 1 N N N N N N -0.316 35.325 11.793 -4.780 1.970 -0.445 SD 13E 15 13E C13 C13 C 0 1 N N N N N N -1.163 34.532 13.122 -4.560 3.638 0.234 C13 13E 16 13E C C C 0 1 N N N Y N Y 3.280 36.302 12.644 -2.324 -2.610 -0.051 C 13E 17 13E O O O 0 1 N N N Y N Y 2.928 36.293 13.835 -1.451 -3.130 -0.704 O 13E 18 13E OXT O1 O 0 1 N Y N Y N Y 3.569 37.454 12.040 -3.390 -3.328 0.338 O1 13E 19 13E H H1 H 0 1 N N N Y Y N 4.530 31.853 16.083 0.996 1.673 0.650 H1 13E 20 13E H2 H2 H 0 1 N Y N Y Y N 3.447 32.085 14.884 2.036 1.563 -0.643 H2 13E 21 13E HA H4 H 0 1 N N N Y N N 4.698 34.064 15.263 1.685 -0.787 -0.822 H4 13E 22 13E H5 H5 H 0 1 N N N N N N 6.999 32.285 14.435 2.375 0.181 1.988 H5 13E 23 13E H6 H6 H 0 1 N N N N N N 7.060 34.051 14.758 2.681 -1.464 1.383 H6 13E 24 13E H7 H7 H 0 1 N N N N N N 8.748 31.762 15.903 3.631 2.074 1.129 H7 13E 25 13E H8 H8 H 0 1 N N N N N N 5.285 33.812 17.405 4.368 -1.872 -0.312 H8 13E 26 13E H9 H9 H 0 1 N N N N N N 9.467 31.302 18.222 5.729 2.843 0.095 H9 13E 27 13E H10 H10 H 0 1 N N N N N N 6.004 33.320 19.714 6.467 -1.103 -1.345 H10 13E 28 13E H11 H11 H 0 1 N N N N N N 8.101 32.085 20.129 7.145 1.256 -1.145 H11 13E 29 13E H12 H12 H 0 1 N N N Y N N 5.371 32.655 12.645 0.282 -1.929 0.827 H12 13E 30 13E H13 H13 H 0 1 N N N Y N N 5.636 34.398 12.988 -0.042 -0.390 1.661 H13 13E 31 13E H14 H14 H 0 1 N N N Y N N 3.116 33.991 13.626 -0.780 -0.964 -1.134 H14 13E 32 13E H16 H16 H 0 1 N N N Y N N 4.402 35.051 11.282 -2.216 -1.062 1.414 H16 13E 33 13E H17 H17 H 0 1 N N N N N N 2.656 33.953 10.196 -3.360 -0.407 -1.337 H17 13E 34 13E H18 H18 H 0 1 N N N N N N 2.055 35.626 10.457 -4.336 -0.857 0.082 H18 13E 35 13E H19 H19 H 0 1 N N N N N N 0.625 33.341 10.855 -3.415 1.080 1.327 H19 13E 36 13E H20 H20 H 0 1 N N N N N N 1.238 33.660 12.513 -2.440 1.529 -0.092 H20 13E 37 13E H21 H21 H 0 1 N N N N N N -2.027 35.143 13.424 -5.366 4.282 -0.117 H21 13E 38 13E H22 H22 H 0 1 N N N N N N -1.511 33.541 12.795 -4.578 3.592 1.322 H22 13E 39 13E H23 H23 H 0 1 N N N N N N -0.479 34.417 13.976 -3.603 4.041 -0.097 H23 13E 40 13E HXT H24 H 0 1 N Y N Y N Y 3.457 38.171 12.654 -3.414 -4.257 0.071 H24 13E 41 # 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 13E C11 C12 SING N N 1 13E C11 C10 SING N N 2 13E C12 SD SING N N 3 13E SD C13 SING N N 4 13E C10 C SING N N 5 13E C10 N2 SING N N 6 13E C O DOUB N N 7 13E N2 C9 SING N N 8 13E C9 CA SING N N 9 13E CA C2 SING N N 10 13E CA N SING N N 11 13E C2 C3 SING N N 12 13E C3 C4 DOUB Y N 13 13E C3 C5 SING Y N 14 13E C4 C6 SING Y N 15 13E C5 C7 DOUB Y N 16 13E C6 C8 DOUB Y N 17 13E C7 C8 SING Y N 18 13E C OXT SING N N 19 13E N H SING N N 20 13E N H2 SING N N 21 13E CA HA SING N N 22 13E C2 H5 SING N N 23 13E C2 H6 SING N N 24 13E C4 H7 SING N N 25 13E C5 H8 SING N N 26 13E C6 H9 SING N N 27 13E C7 H10 SING N N 28 13E C8 H11 SING N N 29 13E C9 H12 SING N N 30 13E C9 H13 SING N N 31 13E N2 H14 SING N N 32 13E C10 H16 SING N N 33 13E C11 H17 SING N N 34 13E C11 H18 SING N N 35 13E C12 H19 SING N N 36 13E C12 H20 SING N N 37 13E C13 H21 SING N N 38 13E C13 H22 SING N N 39 13E C13 H23 SING N N 40 13E OXT HXT SING N N 41 # 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 13E SMILES ACDLabs 12.01 "O=C(O)C(NCC(N)Cc1ccccc1)CCSC" 13E InChI InChI 1.03 "InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1" 13E InChIKey InChI 1.03 NHMOMUGXIBIDTK-STQMWFEESA-N 13E SMILES_CANONICAL CACTVS 3.385 "CSCC[C@H](NC[C@@H](N)Cc1ccccc1)C(O)=O" 13E SMILES CACTVS 3.385 "CSCC[CH](NC[CH](N)Cc1ccccc1)C(O)=O" 13E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSCC[C@@H](C(=O)O)NC[C@H](Cc1ccccc1)N" 13E SMILES "OpenEye OEToolkits" 1.7.6 "CSCCC(C(=O)O)NCC(Cc1ccccc1)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 13E "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-3-phenylpropyl]-L-methionine" 13E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-azanyl-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoic 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 13E "Create component" 2012-10-02 RCSB 13E "Initial release" 2012-12-07 RCSB 13E "Modify linking type" 2015-12-16 RCSB 13E "Modify backbone" 2023-11-03 PDBE #