data_GMO # _chem_comp.id GMO _chem_comp.name "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-nitrophenyl)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 H16 N4 O6" _chem_comp.mon_nstd_parent_comp_id "THR, TYR, GLY" _chem_comp.pdbx_synonyms "PEPTIDE DERIVED CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-13 _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 348.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMO _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 6B9C _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 GMO N1 N N 0 1 N N N Y Y N 75.153 -1.955 12.450 -1.417 2.331 1.311 N GMO 1 GMO CA1 CA C 0 1 N N R Y N N 73.764 -2.343 12.334 -2.302 1.748 0.294 CA GMO 2 GMO C3 C C 0 1 N N N Y N Y 72.198 -0.755 9.571 -4.572 -1.070 0.917 C GMO 3 GMO O3 O O 0 1 N N N Y N Y 72.399 0.204 8.563 -3.799 -1.332 1.808 O GMO 4 GMO CB1 CB1 C 0 1 N N R N N N 73.448 -3.636 13.101 -2.333 2.656 -0.937 CB1 GMO 5 GMO CB2 CB2 C 0 1 N N N N N N 71.091 0.893 14.878 0.750 -1.943 -0.743 CB2 GMO 6 GMO CG1 CG1 C 0 1 N N N N N N 74.312 -4.780 12.572 -2.735 4.071 -0.517 CG1 GMO 7 GMO OG1 OG1 O 0 1 N N N N N N 73.689 -3.483 14.472 -1.036 2.688 -1.538 OG1 GMO 8 GMO CG2 CG2 C 0 1 Y N N N N N 70.924 0.429 16.334 2.043 -1.329 -0.421 CG2 GMO 9 GMO CD1 CD1 C 0 1 Y N N N N N 71.439 -0.773 16.803 2.108 0.018 -0.041 CD1 GMO 10 GMO CD2 CD2 C 0 1 Y N N N N N 70.226 1.257 17.206 3.219 -2.087 -0.488 CD2 GMO 11 GMO CE1 CE1 C 0 1 Y N N N N N 71.247 -1.132 18.133 3.327 0.586 0.259 CE1 GMO 12 GMO CE2 CE2 C 0 1 Y N N N N N 70.038 0.906 18.536 4.429 -1.502 -0.185 CE2 GMO 13 GMO CZ CZ C 0 1 Y N N N N N 70.549 -0.292 18.994 4.485 -0.169 0.185 CZ GMO 14 GMO C1 C1 C 0 1 N N N Y N N 72.920 -1.164 12.799 -1.788 0.387 -0.099 C1 GMO 15 GMO C2 C2 C 0 1 N N N Y N N 71.942 0.733 12.654 -1.794 -1.728 -0.720 C2 GMO 16 GMO CA2 CA2 C 0 1 N N N Y N N 71.765 0.257 13.926 -0.414 -1.235 -0.553 CA2 GMO 17 GMO CA3 CA3 C 0 1 N N N Y N N 73.091 -0.056 10.607 -4.051 -0.671 -0.440 CA3 GMO 18 GMO N2 N2 N 0 1 N N N Y N N 72.375 -0.916 14.006 -0.533 0.072 -0.169 N2 GMO 19 GMO N3 N3 N 0 1 N N N Y N N 72.639 -0.151 11.982 -2.586 -0.675 -0.421 N3 GMO 20 GMO NO NO N 1 1 N N N N N N 70.344 -0.682 20.377 5.789 0.451 0.509 NO GMO 21 GMO O2 O2 O 0 1 N N N Y N N 71.542 1.761 12.211 -2.145 -2.845 -1.056 O2 GMO 22 GMO O40 O40 O 0 1 N N N N N N 69.875 0.069 21.159 6.810 -0.210 0.445 O40 GMO 23 GMO ON1 ON1 O -1 1 N N N N N N 70.688 -1.986 20.751 5.842 1.622 0.840 ON1 GMO 24 GMO H H1 H 0 1 N N N Y Y N 75.737 -2.710 12.151 -1.429 1.783 2.158 H1 GMO 25 GMO H2 H2 H 0 1 N Y N Y Y N 75.324 -1.154 11.876 -0.477 2.429 0.958 H2 GMO 26 GMO HA1 H4 H 0 1 N N N Y N N 73.535 -2.522 11.273 -3.309 1.652 0.700 H4 GMO 27 GMO H8 H8 H 0 1 N N N N N N 72.392 -3.890 12.928 -3.057 2.270 -1.655 H8 GMO 28 GMO H9 H9 H 0 1 N N N N N N 70.616 1.823 14.603 0.712 -2.951 -1.128 H9 GMO 29 GMO H11 H11 H 0 1 N N N N N N 74.080 -5.702 13.126 -2.011 4.456 0.201 H11 GMO 30 GMO H12 H12 H 0 1 N N N N N N 74.104 -4.933 11.503 -2.757 4.718 -1.393 H12 GMO 31 GMO H13 H13 H 0 1 N N N N N N 75.375 -4.529 12.706 -3.724 4.047 -0.058 H13 GMO 32 GMO H14 H14 H 0 1 N N N N N N 73.486 -4.295 14.922 -0.341 3.021 -0.955 H14 GMO 33 GMO H15 H15 H 0 1 N N N N N N 71.986 -1.425 16.138 1.205 0.608 0.017 H15 GMO 34 GMO H16 H16 H 0 1 N N N N N N 69.823 2.190 16.842 3.177 -3.127 -0.776 H16 GMO 35 GMO H17 H17 H 0 1 N N N N N N 71.642 -2.068 18.499 3.379 1.625 0.553 H17 GMO 36 GMO H18 H18 H 0 1 N N N N N N 69.499 1.562 19.204 5.337 -2.085 -0.235 H18 GMO 37 GMO HA31 H20 H 0 1 N N N Y N N 74.094 -0.503 10.548 -4.407 -1.379 -1.189 H20 GMO 38 GMO HA32 H21 H 0 1 N N N Y N N 73.149 1.010 10.341 -4.409 0.329 -0.686 H21 GMO 39 GMO OXT O1 O 0 1 N Y N Y N Y 71.061 -1.414 9.570 -5.895 -1.136 1.135 O1 GMO 40 GMO HXT H5 H 0 1 N Y N Y N Y 70.524 -1.119 8.844 -6.181 -1.397 2.021 H5 GMO 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 GMO O3 C3 DOUB N N 1 GMO C3 CA3 SING N N 2 GMO CA3 N3 SING N N 3 GMO N3 C2 SING N N 4 GMO N3 C1 SING N N 5 GMO O2 C2 DOUB N N 6 GMO CA1 N1 SING N N 7 GMO CA1 C1 SING N N 8 GMO CA1 CB1 SING N N 9 GMO CG1 CB1 SING N N 10 GMO C2 CA2 SING N N 11 GMO C1 N2 DOUB N N 12 GMO CB1 OG1 SING N N 13 GMO CA2 N2 SING N N 14 GMO CA2 CB2 DOUB N Z 15 GMO CB2 CG2 SING N N 16 GMO CG2 CD1 DOUB Y N 17 GMO CG2 CD2 SING Y N 18 GMO CD1 CE1 SING Y N 19 GMO CD2 CE2 DOUB Y N 20 GMO CE1 CZ DOUB Y N 21 GMO CE2 CZ SING Y N 22 GMO CZ NO SING N N 23 GMO NO ON1 SING N N 24 GMO NO O40 DOUB N N 25 GMO N1 H SING N N 26 GMO N1 H2 SING N N 27 GMO CA1 HA1 SING N N 28 GMO CB1 H8 SING N N 29 GMO CB2 H9 SING N N 30 GMO CG1 H11 SING N N 31 GMO CG1 H12 SING N N 32 GMO CG1 H13 SING N N 33 GMO OG1 H14 SING N N 34 GMO CD1 H15 SING N N 35 GMO CD2 H16 SING N N 36 GMO CE1 H17 SING N N 37 GMO CE2 H18 SING N N 38 GMO CA3 HA31 SING N N 39 GMO CA3 HA32 SING N N 40 GMO C3 OXT SING N N 41 GMO OXT HXT SING N N 42 # 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 GMO SMILES ACDLabs 12.01 "NC(C2=NC(=[C@H]c1ccc(cc1)[N+]([O-])=O)C(N2CC(O)=O)=O)C(O)C" GMO InChI InChI 1.03 "InChI=1S/C15H16N4O6/c1-8(20)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(5-3-9)19(24)25/h2-6,8,13,20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1" GMO InChIKey InChI 1.03 JQDXBTBETHQVKZ-NGDPAIJVSA-N GMO SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)[N+]([O-])=O)/C(=O)N1CC(O)=O" GMO SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)[N+]([O-])=O)C(=O)N1CC(O)=O" GMO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N1CC(=O)O)N)O" GMO SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C1=NC(=Cc2ccc(cc2)[N+](=O)[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 GMO "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" GMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(4-nitrophenyl)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 GMO "Create component" 2017-10-13 RCSB GMO "Initial release" 2018-10-17 RCSB GMO "Modify synonyms" 2021-03-01 PDBE GMO "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GMO _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #