data_MJ1 # _chem_comp.id MJ1 _chem_comp.name "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H15 F2 N3 O5" _chem_comp.mon_nstd_parent_comp_id Thr,Tyr,Gly _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _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 355.294 _chem_comp.one_letter_code TYG _chem_comp.three_letter_code MJ1 _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 6OGC _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 MJ1 C1 C1 C 0 1 N N N Y N N 49.088 1.528 62.050 1.806 0.394 0.061 C1 MJ1 1 MJ1 C2 C2 C 0 1 N N N Y N N 47.608 3.212 61.759 1.376 -1.649 0.767 C2 MJ1 2 MJ1 C3 C3 C 0 1 N N N Y N Y 47.229 1.212 59.158 4.272 -1.629 -0.795 C3 MJ1 3 MJ1 CB1 CB1 C 0 1 N N R N N N 50.223 -0.521 62.941 2.772 2.549 0.817 CB1 MJ1 4 MJ1 CB2 CB2 C 0 1 N N N N N N 47.514 3.942 64.101 -1.160 -1.357 0.721 CB2 MJ1 5 MJ1 CG1 CG1 C 0 1 N N N N N N 51.172 -1.662 62.642 3.457 3.835 0.349 CG1 MJ1 6 MJ1 OG1 OG1 O 0 1 N N N N N N 50.717 0.220 64.058 1.495 2.866 1.374 OG1 MJ1 7 MJ1 CG2 CG2 C 0 1 Y N N N N N 47.934 4.076 65.437 -2.295 -0.523 0.322 CG2 MJ1 8 MJ1 CD1 CD1 C 0 1 Y N N N N N 48.699 3.110 66.211 -2.114 0.849 0.094 CD1 MJ1 9 MJ1 CD2 CD2 C 0 1 Y N N N N N 47.642 5.277 66.129 -3.568 -1.094 0.161 CD2 MJ1 10 MJ1 CE1 CE1 C 0 1 Y N N N N N 49.068 3.295 67.533 -3.184 1.629 -0.280 CE1 MJ1 11 MJ1 CE2 CE2 C 0 1 Y N N N N N 48.013 5.487 67.433 -4.633 -0.300 -0.215 CE2 MJ1 12 MJ1 CZ CZ C 0 1 Y N N N N N 48.770 4.543 68.206 -4.444 1.062 -0.433 CZ MJ1 13 MJ1 OH OH O 0 1 N N N N N N 49.057 4.736 69.417 -5.495 1.838 -0.803 OH MJ1 14 MJ1 CA1 CA1 C 0 1 N N R Y N N 49.981 0.382 61.712 2.589 1.606 -0.374 CA1 MJ1 15 MJ1 CA2 CA2 C 0 1 N N N Y N N 47.982 3.066 63.138 0.128 -0.901 0.540 CA2 MJ1 16 MJ1 CA3 CA3 C 0 1 N N N Y N N 48.308 2.052 59.669 3.804 -1.071 0.525 CA3 MJ1 17 MJ1 F1 F1 F 0 1 N N N N N N 47.720 6.686 67.998 -5.859 -0.845 -0.371 F1 MJ1 18 MJ1 F2 F2 F 0 1 N N N N N N 46.958 6.247 65.490 -3.750 -2.415 0.373 F2 MJ1 19 MJ1 N1 N1 N 0 1 N N N Y Y N 51.191 0.929 61.138 1.861 2.302 -1.443 N1 MJ1 20 MJ1 N2 N2 N 0 1 N N N Y N N 48.868 2.013 63.262 0.512 0.337 0.104 N2 MJ1 21 MJ1 N3 N3 N 0 1 N N N Y N N 48.323 2.216 61.114 2.369 -0.787 0.455 N3 MJ1 22 MJ1 O2 O2 O 0 1 N N N Y N N 46.870 3.991 61.152 1.489 -2.796 1.160 O2 MJ1 23 MJ1 O3 O3 O 0 1 N N N Y N Y 46.829 1.326 57.993 3.486 -1.773 -1.701 O3 MJ1 24 MJ1 H11 H2 H 0 1 N N N N N N 49.253 -0.962 63.215 3.388 2.064 1.574 H2 MJ1 25 MJ1 H3 H3 H 0 1 N N N N N N 46.725 4.609 63.787 -1.332 -2.330 1.157 H3 MJ1 26 MJ1 H4 H4 H 0 1 N N N N N N 51.309 -2.272 63.547 3.588 4.507 1.197 H4 MJ1 27 MJ1 H5 H5 H 0 1 N N N N N N 50.753 -2.286 61.839 4.432 3.593 -0.076 H5 MJ1 28 MJ1 H6 H6 H 0 1 N N N N N N 52.143 -1.257 62.322 2.841 4.320 -0.408 H6 MJ1 29 MJ1 H7 H7 H 0 1 N N N N N N 50.853 -0.367 64.793 1.534 3.462 2.135 H7 MJ1 30 MJ1 H9 H9 H 0 1 N N N N N N 48.997 2.193 65.725 -1.137 1.293 0.212 H9 MJ1 31 MJ1 H10 H10 H 0 1 N N N N N N 49.580 2.506 68.064 -3.044 2.685 -0.456 H10 MJ1 32 MJ1 HA1 H11 H 0 1 N N N Y N N 49.476 -0.229 60.949 3.566 1.294 -0.743 H11 MJ1 33 MJ1 HA31 H12 H 0 1 N N N Y N N 49.265 1.602 59.366 3.992 -1.800 1.314 H12 MJ1 34 MJ1 HA32 H13 H 0 1 N N N Y N N 48.211 3.048 59.213 4.346 -0.151 0.744 H13 MJ1 35 MJ1 H H14 H 0 1 N N N Y Y N 51.814 0.184 60.899 0.952 2.602 -1.125 H14 MJ1 36 MJ1 H2 H15 H 0 1 N Y N Y Y N 50.964 1.450 60.315 2.396 3.082 -1.796 H15 MJ1 37 MJ1 OXT O1 O 0 1 N Y N Y N Y 46.702 0.229 60.017 5.560 -1.964 -0.963 O1 MJ1 38 MJ1 H1 H1 H 0 1 N N N N N N 49.559 3.999 69.745 -5.622 1.899 -1.759 H1 MJ1 39 MJ1 HXT H8 H 0 1 N Y N Y N Y 46.042 -0.275 59.555 5.813 -2.317 -1.827 H8 MJ1 40 # 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 MJ1 O3 C3 DOUB N N 1 MJ1 C3 CA3 SING N N 2 MJ1 CA3 N3 SING N N 3 MJ1 N3 C2 SING N N 4 MJ1 N3 C1 SING N N 5 MJ1 N1 CA1 SING N N 6 MJ1 O2 C2 DOUB N N 7 MJ1 CA1 C1 SING N N 8 MJ1 CA1 CB1 SING N N 9 MJ1 C2 CA2 SING N N 10 MJ1 C1 N2 DOUB N N 11 MJ1 CG1 CB1 SING N N 12 MJ1 CB1 OG1 SING N N 13 MJ1 CA2 N2 SING N N 14 MJ1 CA2 CB2 DOUB N Z 15 MJ1 CB2 CG2 SING N N 16 MJ1 CG2 CD2 SING Y N 17 MJ1 CG2 CD1 DOUB Y N 18 MJ1 F2 CD2 SING N N 19 MJ1 CD2 CE2 DOUB Y N 20 MJ1 CD1 CE1 SING Y N 21 MJ1 CE2 F1 SING N N 22 MJ1 CE2 CZ SING Y N 23 MJ1 CE1 CZ DOUB Y N 24 MJ1 CZ OH SING N N 25 MJ1 CB1 H11 SING N N 26 MJ1 CB2 H3 SING N N 27 MJ1 CG1 H4 SING N N 28 MJ1 CG1 H5 SING N N 29 MJ1 CG1 H6 SING N N 30 MJ1 OG1 H7 SING N N 31 MJ1 CD1 H9 SING N N 32 MJ1 CE1 H10 SING N N 33 MJ1 CA1 HA1 SING N N 34 MJ1 CA3 HA31 SING N N 35 MJ1 CA3 HA32 SING N N 36 MJ1 N1 H SING N N 37 MJ1 N1 H2 SING N N 38 MJ1 C3 OXT SING N N 39 MJ1 OH H1 SING N N 40 MJ1 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 MJ1 SMILES ACDLabs 12.01 "C1(=NC(C(N1CC(O)=O)=O)=[C@H]c2c(c(F)c(cc2)O)F)C(C(O)C)N" MJ1 InChI InChI 1.03 "InChI=1S/C15H15F2N3O5/c1-6(21)13(18)14-19-8(15(25)20(14)5-10(23)24)4-7-2-3-9(22)12(17)11(7)16/h2-4,6,13,21-22H,5,18H2,1H3,(H,23,24)/b8-4-/t6-,13+/m1/s1" MJ1 InChIKey InChI 1.03 LFWWOBUEEPZQHA-IVTRNPMTSA-N MJ1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(F)c2F)/C(=O)N1CC(O)=O" MJ1 SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O" MJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2F)F)O)/C(=O)N1CC(=O)O)N)O" MJ1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C1=NC(=Cc2ccc(c(c2F)F)O)C(=O)N1CC(=O)O)N)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 MJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[[2,3-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic 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 MJ1 "Create component" 2019-04-02 RCSB MJ1 "Initial release" 2020-04-08 RCSB MJ1 "Modify backbone" 2023-11-03 PDBE #