data_1JM # _chem_comp.id 1JM _chem_comp.name 4-carboxy-N-methyl-D-phenylalanine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4IPZ _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 1JM CAA CAA C 0 1 N N N N N N 1.893 7.511 87.782 -2.348 2.146 1.312 CAA 1JM 1 1JM N N N 0 1 N N N Y Y N 1.097 8.311 86.813 -2.095 1.427 0.056 N 1JM 2 1JM CA CA C 0 1 N N R Y N N -0.232 7.911 86.253 -2.311 -0.016 0.223 CA 1JM 3 1JM C C C 0 1 N N N Y N Y -0.323 6.360 86.128 -3.772 -0.331 0.032 C 1JM 4 1JM OXT O O 0 1 N Y N Y N Y -0.575 5.758 87.208 -4.206 -1.596 0.139 O 1JM 5 1JM CB CB C 0 1 N N N N N N -1.417 8.489 87.075 -1.485 -0.779 -0.816 CB 1JM 6 1JM CG CG C 0 1 Y N N N N N -2.660 7.952 86.699 -0.018 -0.562 -0.549 CG 1JM 7 1JM CD1 CD1 C 0 1 Y N N N N N -3.512 7.457 87.689 0.664 -1.426 0.290 CD1 1JM 8 1JM CE1 CE1 C 0 1 Y N N N N N -4.750 6.920 87.351 2.007 -1.233 0.539 CE1 1JM 9 1JM CZ CZ C 0 1 Y N N N N N -5.149 6.872 86.019 2.678 -0.163 -0.057 CZ 1JM 10 1JM CAL CAL C 0 1 N N N N N N -6.388 6.340 85.679 4.116 0.049 0.205 CAL 1JM 11 1JM OAB OAB O 0 1 N N N N N N -6.770 5.253 86.167 4.761 1.082 -0.373 OAB 1JM 12 1JM OAD OAD O 0 1 N N N N N N -7.125 6.963 84.888 4.718 -0.707 0.940 OAD 1JM 13 1JM CE2 CE2 C 0 1 Y N N N N N -4.307 7.369 85.026 1.984 0.704 -0.903 CE2 1JM 14 1JM CD2 CD2 C 0 1 Y N N N N N -3.069 7.908 85.364 0.642 0.496 -1.147 CD2 1JM 15 1JM H1 H1 H 0 1 N N N N N N 2.825 8.044 88.021 -3.380 1.981 1.623 H1 1JM 16 1JM H4 H2 H 0 1 N N N N N N 1.309 7.364 88.703 -1.673 1.778 2.084 H2 1JM 17 1JM H3 H3 H 0 1 N N N N N N 2.133 6.533 87.340 -2.181 3.212 1.160 H3 1JM 18 1JM H H4 H 0 1 N Y N Y Y N 1.693 8.438 86.020 -1.165 1.616 -0.287 H4 1JM 19 1JM HA H6 H 0 1 N N N Y N N -0.309 8.324 85.236 -2.002 -0.317 1.224 H6 1JM 20 1JM H10 H10 H 0 1 N N N N N N -1.247 8.267 88.139 -1.713 -1.843 -0.751 H10 1JM 21 1JM H11 H11 H 0 1 N N N N N N -1.447 9.579 86.928 -1.730 -0.415 -1.813 H11 1JM 22 1JM H12 H12 H 0 1 N N N N N N -3.207 7.491 88.725 0.144 -2.252 0.751 H12 1JM 23 1JM H13 H13 H 0 1 N N N N N N -5.402 6.540 88.123 2.539 -1.907 1.194 H13 1JM 24 1JM H14 H14 H 0 1 N N N N N N -7.636 5.044 85.837 5.701 1.180 -0.171 H14 1JM 25 1JM H15 H15 H 0 1 N N N N N N -4.616 7.336 83.992 2.497 1.531 -1.371 H15 1JM 26 1JM H16 H16 H 0 1 N N N N N N -2.422 8.294 84.591 0.104 1.166 -1.801 H16 1JM 27 1JM O O1 O 0 1 N N N Y N Y ? ? ? -4.553 0.557 -0.218 O1 1JM 28 1JM HXT H5 H 0 1 N Y N Y N Y -0.888 4.882 87.017 -5.152 -1.749 0.008 H5 1JM 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 1JM OAD CAL DOUB N N 1 1JM CE2 CD2 DOUB Y N 2 1JM CE2 CZ SING Y N 3 1JM CD2 CG SING Y N 4 1JM CAL CZ SING N N 5 1JM CAL OAB SING N N 6 1JM CZ CE1 DOUB Y N 7 1JM C CA SING N N 8 1JM C OXT SING N N 9 1JM CA N SING N N 10 1JM CA CB SING N N 11 1JM CG CB SING N N 12 1JM CG CD1 DOUB Y N 13 1JM N CAA SING N N 14 1JM CE1 CD1 SING Y N 15 1JM CAA H1 SING N N 16 1JM CAA H4 SING N N 17 1JM CAA H3 SING N N 18 1JM N H SING N N 19 1JM CA HA SING N N 20 1JM CB H10 SING N N 21 1JM CB H11 SING N N 22 1JM CD1 H12 SING N N 23 1JM CE1 H13 SING N N 24 1JM OAB H14 SING N N 25 1JM CE2 H15 SING N N 26 1JM CD2 H16 SING N N 27 1JM C O DOUB N N 28 1JM OXT HXT 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 1JM SMILES ACDLabs 12.01 "O=C(O)C(NC)Cc1ccc(cc1)C(=O)O" 1JM InChI InChI 1.03 "InChI=1S/C11H13NO4/c1-12-9(11(15)16)6-7-2-4-8(5-3-7)10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1" 1JM InChIKey InChI 1.03 PYGJXCANQONKFD-SECBINFHSA-N 1JM SMILES_CANONICAL CACTVS 3.370 "CN[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O" 1JM SMILES CACTVS 3.370 "CN[CH](Cc1ccc(cc1)C(O)=O)C(O)=O" 1JM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN[C@H](Cc1ccc(cc1)C(=O)O)C(=O)O" 1JM SMILES "OpenEye OEToolkits" 1.7.6 "CNC(Cc1ccc(cc1)C(=O)O)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 1JM "SYSTEMATIC NAME" ACDLabs 12.01 4-carboxy-N-methyl-D-phenylalanine 1JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2R)-2-(methylamino)-3-oxidanyl-3-oxidanylidene-propyl]benzoic 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 1JM "Create component" 2013-02-15 RCSB 1JM "Initial release" 2013-11-06 RCSB 1JM "Modify backbone" 2023-11-03 PDBE #