data_I1C # _chem_comp.id I1C _chem_comp.name "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)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 I 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 445.209 _chem_comp.one_letter_code TYG _chem_comp.three_letter_code I1C _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 6OGB _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 I1C CB1 CB1 C 0 1 N N R N N N 7.466 8.808 4.057 2.345 2.499 1.311 CB1 I1C 1 I1C CB2 CB2 C 0 1 N N N N N N 4.377 12.626 1.991 0.517 -2.684 0.598 CB2 I1C 2 I1C CG1 CG1 C 0 1 N N N N N N 8.576 7.879 4.543 2.355 4.009 1.064 CG1 I1C 3 I1C OG1 OG1 O 0 1 N N N N N N 7.893 10.138 4.355 1.114 2.127 1.934 OG1 I1C 4 I1C CG2 CG2 C 0 1 Y N N N N N 4.729 13.738 2.786 -0.901 -2.390 0.380 CG2 I1C 5 I1C CD1 CD1 C 0 1 Y N N N N N 5.491 13.557 4.046 -1.322 -1.069 0.172 CD1 I1C 6 I1C CD2 CD2 C 0 1 Y N N N N N 4.385 15.114 2.400 -1.842 -3.429 0.373 CD2 I1C 7 I1C CE1 CE1 C 0 1 Y N N N N N 5.826 14.661 4.820 -2.658 -0.802 -0.032 CE1 I1C 8 I1C CE2 CE2 C 0 1 Y N N N N N 4.735 16.220 3.206 -3.164 -3.152 0.170 CE2 I1C 9 I1C CZ CZ C 0 1 Y N N N N N 5.494 16.065 4.472 -3.583 -1.841 -0.030 CZ I1C 10 I1C OH OH O 0 1 N N N N N N 5.817 17.041 5.212 -4.898 -1.574 -0.231 OH I1C 11 I1C C1 C1 C 0 1 N N N Y N N 6.179 9.604 2.049 2.349 0.280 0.204 C1 I1C 12 I1C C2 C2 C 0 1 N N N Y N N 4.576 10.529 0.710 2.919 -1.820 0.555 C2 I1C 13 I1C C3 C3 C 0 1 N N N Y N Y 4.436 7.137 0.349 5.359 -0.287 -1.033 C3 I1C 14 I1C CA1 CA1 C 0 1 N N R Y N N 7.145 8.590 2.542 2.483 1.764 -0.024 CA1 I1C 15 I1C CA2 CA2 C 0 1 N N N Y N N 4.973 11.390 1.845 1.455 -1.682 0.476 CA2 I1C 16 I1C CA3 CA3 C 0 1 N N N Y N N 5.404 8.189 0.057 4.820 -0.194 0.371 CA3 I1C 17 I1C I I I 0 1 N N N N N N 6.869 14.327 6.568 -3.296 1.169 -0.343 I I1C 18 I1C N1 N1 N 0 1 N N N Y Y N 8.331 8.737 1.750 1.429 2.214 -0.943 N1 I1C 19 I1C N2 N2 N 0 1 N N N Y N N 5.939 10.775 2.627 1.219 -0.353 0.257 N2 I1C 20 I1C N3 N3 N 0 1 N N N Y N N 5.385 9.379 0.887 3.404 -0.571 0.376 N3 I1C 21 I1C O2 O2 O 0 1 N N N Y N N 3.766 10.690 -0.203 3.557 -2.841 0.741 O2 I1C 22 I1C O3 O3 O 0 1 N N N Y N Y 3.882 6.557 -0.621 4.636 -0.632 -1.937 O3 I1C 23 I1C H1 H1 H 0 1 N N N N N N 6.554 8.580 4.628 3.177 2.231 1.961 H1 I1C 24 I1C H11 H2 H 0 1 N N N N N N 3.488 12.767 1.394 0.828 -3.686 0.854 H2 I1C 25 I1C H3 H3 H 0 1 N N N N N N 8.769 8.065 5.610 2.257 4.533 2.015 H3 I1C 26 I1C H4 H4 H 0 1 N N N N N N 8.266 6.833 4.404 3.294 4.293 0.588 H4 I1C 27 I1C H5 H5 H 0 1 N N N N N N 9.493 8.070 3.966 1.523 4.277 0.414 H5 I1C 28 I1C H6 H6 H 0 1 N N N N N N 8.073 10.212 5.285 0.328 2.336 1.411 H6 I1C 29 I1C H7 H7 H 0 1 N N N N N N 5.785 12.567 4.362 -0.602 -0.264 0.172 H7 I1C 30 I1C H8 H8 H 0 1 N N N N N N 3.851 15.284 1.477 -1.522 -4.449 0.529 H8 I1C 31 I1C H9 H9 H 0 1 N N N N N N 4.441 17.210 2.891 -3.888 -3.954 0.166 H9 I1C 32 I1C HA1 H12 H 0 1 N N N Y N N 6.721 7.583 2.414 3.460 1.978 -0.457 H12 I1C 33 I1C HA31 H13 H 0 1 N N N Y N N 6.407 7.745 0.144 5.378 -0.869 1.020 H13 I1C 34 I1C HA32 H14 H 0 1 N N N Y N N 5.235 8.511 -0.981 4.925 0.828 0.734 H14 I1C 35 I1C H H15 H 0 1 N N N Y Y N 9.015 8.071 2.047 1.538 1.791 -1.852 H15 I1C 36 I1C H2 H16 H 0 1 N Y N Y Y N 8.110 8.581 0.787 0.513 2.026 -0.563 H16 I1C 37 I1C OXT O1 O 0 1 N Y N Y N Y 3.989 7.129 1.619 6.644 0.015 -1.280 O1 I1C 38 I1C H10 H10 H 0 1 N N N N N N 6.296 16.721 5.968 -5.393 -1.400 0.582 H10 I1C 39 I1C HXT H11 H 0 1 N Y N Y N Y 3.190 6.618 1.671 6.944 -0.059 -2.196 H11 I1C 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 I1C O3 C3 DOUB N N 1 I1C O2 C2 DOUB N N 2 I1C CA3 C3 SING N N 3 I1C CA3 N3 SING N N 4 I1C C2 N3 SING N N 5 I1C C2 CA2 SING N N 6 I1C N3 C1 SING N N 7 I1C N1 CA1 SING N N 8 I1C CA2 CB2 DOUB N Z 9 I1C CA2 N2 SING N N 10 I1C CB2 CG2 SING N N 11 I1C C1 CA1 SING N N 12 I1C C1 N2 DOUB N N 13 I1C CD2 CG2 SING Y N 14 I1C CD2 CE2 DOUB Y N 15 I1C CA1 CB1 SING N N 16 I1C CG2 CD1 DOUB Y N 17 I1C CE2 CZ SING Y N 18 I1C CD1 CE1 SING Y N 19 I1C CB1 OG1 SING N N 20 I1C CB1 CG1 SING N N 21 I1C CZ CE1 DOUB Y N 22 I1C CZ OH SING N N 23 I1C CE1 I SING N N 24 I1C CB1 H1 SING N N 25 I1C CB2 H11 SING N N 26 I1C CG1 H3 SING N N 27 I1C CG1 H4 SING N N 28 I1C CG1 H5 SING N N 29 I1C OG1 H6 SING N N 30 I1C CD1 H7 SING N N 31 I1C CD2 H8 SING N N 32 I1C CE2 H9 SING N N 33 I1C CA1 HA1 SING N N 34 I1C CA3 HA31 SING N N 35 I1C CA3 HA32 SING N N 36 I1C N1 H SING N N 37 I1C N1 H2 SING N N 38 I1C C3 OXT SING N N 39 I1C OH H10 SING N N 40 I1C 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 I1C SMILES ACDLabs 12.01 "C(O)(C)C(C2=NC(=[C@H]c1cc(I)c(cc1)O)C(N2CC(O)=O)=O)N" I1C InChI InChI 1.03 "InChI=1S/C15H16IN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1" I1C InChIKey InChI 1.03 ZPZMHDRWOHPDFV-QHUHAOFSSA-N I1C SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(I)c2)/C(=O)N1CC(O)=O" I1C SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(I)c2)C(=O)N1CC(O)=O" I1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)I)O)/C(=O)N1CC(=O)O)N)O" I1C SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C1=NC(=Cc2ccc(c(c2)I)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 I1C "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" I1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(3-iodanyl-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 I1C "Create component" 2019-04-02 RCSB I1C "Initial release" 2020-04-08 RCSB I1C "Modify backbone" 2023-11-03 PDBE #