data_MFV # _chem_comp.id MFV _chem_comp.name "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)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 "C16 H19 N3 O5" _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 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 333.339 _chem_comp.one_letter_code TYG _chem_comp.three_letter_code MFV _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 6OFM _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 MFV N1 N1 N 0 1 N N N Y Y N 8.367 8.011 2.002 -0.924 -2.405 -1.671 N1 MFV 1 MFV CA1 CA1 C 0 1 N N R Y N N 7.203 7.940 2.847 -1.872 -1.613 -0.876 CA1 MFV 2 MFV CB1 CB1 C 0 1 N N R N N N 7.538 8.187 4.349 -2.077 -2.279 0.486 CB1 MFV 3 MFV CG1 CG1 C 0 1 N N N N N N 8.630 7.246 4.866 -2.515 -3.731 0.284 CG1 MFV 4 MFV OG1 OG1 O 0 1 N N N N N N 7.926 9.541 4.621 -0.850 -2.249 1.220 OG1 MFV 5 MFV C1 C1 C 0 1 N N N Y N N 6.262 8.957 2.316 -1.323 -0.223 -0.678 C1 MFV 6 MFV N2 N2 N 0 1 N N N Y N N 6.056 10.163 2.814 -0.065 0.052 -0.531 N2 MFV 7 MFV N3 N3 N 0 1 N N N Y N N 5.451 8.695 1.179 -2.088 0.909 -0.638 N3 MFV 8 MFV C2 C2 C 0 1 N N N Y N N 4.689 9.858 0.930 -1.270 1.969 -0.454 C2 MFV 9 MFV O2 O2 O 0 1 N N N Y N N 3.907 9.931 -0.001 -1.587 3.141 -0.367 O2 MFV 10 MFV CA2 CA2 C 0 1 N N N Y N N 5.110 10.772 2.012 0.087 1.401 -0.375 CA2 MFV 11 MFV CA3 CA3 C 0 1 N N N Y N N 5.435 7.492 0.366 -3.546 0.964 -0.773 CA3 MFV 12 MFV C3 C3 C 0 1 N N N Y N Y 4.435 6.464 0.584 -4.181 0.842 0.588 C3 MFV 13 MFV O3 O3 O 0 1 N N N Y N Y 4.014 5.786 -0.383 -3.487 0.721 1.570 O3 MFV 14 MFV CB2 CB2 C 0 1 N N N N N N 4.612 12.060 2.101 1.267 2.089 -0.191 CB2 MFV 15 MFV CG2 CG2 C 0 1 Y N N N N N 4.925 13.158 2.948 2.523 1.356 -0.021 CG2 MFV 16 MFV CD1 CD1 C 0 1 Y N N N N N 5.754 12.982 4.181 2.551 -0.038 -0.170 CD1 MFV 17 MFV CD2 CD2 C 0 1 Y N N N N N 4.474 14.497 2.603 3.705 2.046 0.285 CD2 MFV 18 MFV CE1 CE1 C 0 1 Y N N N N N 6.037 14.076 5.019 3.736 -0.719 -0.009 CE1 MFV 19 MFV CE2 CE2 C 0 1 Y N N N N N 4.749 15.583 3.448 4.875 1.360 0.442 CE2 MFV 20 MFV CZ CZ C 0 1 Y N N N N N 5.576 15.435 4.680 4.901 -0.024 0.301 CZ MFV 21 MFV OH OH O 0 1 N N N N N N 5.793 16.447 5.411 6.068 -0.698 0.459 OH MFV 22 MFV CS CS C 0 1 N N N N N N 6.859 13.864 6.262 3.772 -2.217 -0.167 CS MFV 23 MFV OXT O1 O 0 1 N Y N Y N Y 4.041 6.431 1.867 -5.517 0.867 0.710 O1 MFV 24 MFV H H1 H 0 1 N N N Y Y N 9.045 7.344 2.311 -0.031 -2.473 -1.207 H1 MFV 25 MFV H2 H2 H 0 1 N Y N Y Y N 8.106 7.809 1.058 -1.298 -3.321 -1.872 H2 MFV 26 MFV HA1 H4 H 0 1 N N N Y N N 6.743 6.945 2.759 -2.827 -1.556 -1.399 H4 MFV 27 MFV H5 H5 H 0 1 N N N N N N 6.624 7.967 4.920 -2.845 -1.741 1.042 H5 MFV 28 MFV H6 H6 H 0 1 N N N N N N 8.828 7.461 5.926 -1.746 -4.268 -0.271 H6 MFV 29 MFV H7 H7 H 0 1 N N N N N N 8.296 6.203 4.759 -2.660 -4.205 1.254 H7 MFV 30 MFV H8 H8 H 0 1 N N N N N N 9.551 7.398 4.283 -3.450 -3.753 -0.275 H8 MFV 31 MFV H9 H9 H 0 1 N N N N N N 8.118 9.636 5.547 -0.120 -2.710 0.784 H9 MFV 32 MFV HA31 H10 H 0 1 N N N Y N N 6.415 7.010 0.499 -3.833 1.914 -1.224 H10 MFV 33 MFV HA32 H11 H 0 1 N N N Y N N 5.326 7.820 -0.678 -3.883 0.144 -1.406 H11 MFV 34 MFV H12 H12 H 0 1 N N N N N N 3.831 12.273 1.386 1.265 3.169 -0.172 H12 MFV 35 MFV H14 H14 H 0 1 N N N N N N 6.139 12.004 4.430 1.645 -0.575 -0.409 H14 MFV 36 MFV H15 H15 H 0 1 N N N N N N 3.923 14.657 1.688 3.690 3.120 0.396 H15 MFV 37 MFV H16 H16 H 0 1 N N N N N N 4.350 16.555 3.199 5.784 1.893 0.678 H16 MFV 38 MFV H17 H17 H 0 1 N N N N N N 7.926 13.986 6.022 3.980 -2.467 -1.208 H17 MFV 39 MFV H18 H18 H 0 1 N N N N N N 6.568 14.602 7.024 4.554 -2.631 0.470 H18 MFV 40 MFV H19 H19 H 0 1 N N N N N N 6.684 12.849 6.649 2.808 -2.636 0.121 H19 MFV 41 MFV HXT H20 H 0 1 N Y N Y N Y 3.352 5.785 1.971 -5.878 0.785 1.603 H20 MFV 42 MFV H3 H3 H 0 1 N N N N N N 6.331 16.194 6.152 6.236 -0.985 1.367 H3 MFV 43 # 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 MFV O3 C3 DOUB N N 1 MFV O2 C2 DOUB N N 2 MFV CA3 C3 SING N N 3 MFV CA3 N3 SING N N 4 MFV C2 N3 SING N N 5 MFV C2 CA2 SING N N 6 MFV N3 C1 SING N N 7 MFV N1 CA1 SING N N 8 MFV CA2 CB2 DOUB N Z 9 MFV CA2 N2 SING N N 10 MFV CB2 CG2 SING N N 11 MFV C1 N2 DOUB N N 12 MFV C1 CA1 SING N N 13 MFV CD2 CG2 SING Y N 14 MFV CD2 CE2 DOUB Y N 15 MFV CA1 CB1 SING N N 16 MFV CG2 CD1 DOUB Y N 17 MFV CE2 CZ SING Y N 18 MFV CD1 CE1 SING Y N 19 MFV CB1 OG1 SING N N 20 MFV CB1 CG1 SING N N 21 MFV CZ CE1 DOUB Y N 22 MFV CZ OH SING N N 23 MFV CE1 CS SING N N 24 MFV C3 OXT SING N N 25 MFV N1 H SING N N 26 MFV N1 H2 SING N N 27 MFV CA1 HA1 SING N N 28 MFV CB1 H5 SING N N 29 MFV CG1 H6 SING N N 30 MFV CG1 H7 SING N N 31 MFV CG1 H8 SING N N 32 MFV OG1 H9 SING N N 33 MFV CA3 HA31 SING N N 34 MFV CA3 HA32 SING N N 35 MFV CB2 H12 SING N N 36 MFV CD1 H14 SING N N 37 MFV CD2 H15 SING N N 38 MFV CE2 H16 SING N N 39 MFV CS H17 SING N N 40 MFV CS H18 SING N N 41 MFV CS H19 SING N N 42 MFV OXT HXT SING N N 43 MFV OH H3 SING N N 44 # 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 MFV SMILES ACDLabs 12.01 "NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(C)c(cc2)O" MFV InChI InChI 1.03 "InChI=1S/C16H19N3O5/c1-8-5-10(3-4-12(8)21)6-11-16(24)19(7-13(22)23)15(18-11)14(17)9(2)20/h3-6,9,14,20-21H,7,17H2,1-2H3,(H,22,23)/b11-6-/t9-,14+/m1/s1" MFV InChIKey InChI 1.03 ZMLILWZLIXQOMW-WOKDAPTFSA-N MFV SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(C)c2)C(=O)N1CC(O)=O" MFV SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(C)c2)C(=O)N1CC(O)=O" MFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H]([C@@H](C)O)N)CC(=O)O" MFV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(C(C)O)N)CC(=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 MFV "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(3-methyl-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 MFV "Create component" 2019-04-02 RCSB MFV "Other modification" 2019-04-02 RCSB MFV "Initial release" 2019-07-10 RCSB MFV "Other modification" 2020-02-14 RCSB MFV "Modify synonyms" 2021-03-01 PDBE MFV "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MFV _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #