data_R2H # _chem_comp.id R2H _chem_comp.name "3-fluoro dicyclotyrosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-15 _chem_comp.pdbx_modified_date 2020-04-17 _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 344.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2H _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 6RQ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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.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 R2H CA C1 C 0 1 N N N -9.029 20.378 0.726 -0.405 -1.337 -1.378 CA R2H 1 R2H CB C2 C 0 1 N N N -8.264 17.670 0.297 -0.280 1.433 -1.400 CB R2H 2 R2H NB N1 N 0 1 N N N -7.841 20.106 0.265 -1.551 -0.650 -1.370 NB R2H 3 R2H OB O1 O 0 1 N N N -7.919 16.538 0.066 -0.242 2.626 -1.612 OB R2H 4 R2H CD1 C3 C 0 1 Y N N -10.979 16.968 3.325 2.940 0.914 0.902 CD1 R2H 5 R2H CD2 C4 C 0 1 Y N N -12.365 18.899 3.386 3.855 -1.207 0.267 CD2 R2H 6 R2H CD3 C5 C 0 1 Y N N -6.354 19.858 3.018 -3.648 -0.744 0.937 CD3 R2H 7 R2H CE1 C6 C 0 1 Y N N -12.056 16.155 3.647 4.215 1.413 1.087 CE1 R2H 8 R2H CE2 C7 C 0 1 Y N N -13.426 18.081 3.699 5.133 -0.710 0.439 CE2 R2H 9 R2H CE3 C8 C 0 1 Y N N -6.576 19.894 4.371 -4.935 -1.203 1.137 CE3 R2H 10 R2H CAA C9 C 0 1 N N S -9.873 19.262 1.252 0.929 -0.690 -1.154 CAA R2H 11 R2H CAB C10 C 0 1 N N S -7.301 18.792 0.022 -1.610 0.788 -1.147 CAB R2H 12 R2H CBA C11 C 0 1 N N N -9.947 19.236 2.782 1.367 -0.934 0.292 CBA R2H 13 R2H CBB C12 C 0 1 N N N -6.040 18.610 0.850 -2.027 1.054 0.301 CBB R2H 14 R2H CD4 C13 C 0 1 Y N N -6.508 17.506 3.034 -4.506 1.399 0.295 CD4 R2H 15 R2H CE4 C14 C 0 1 Y N N -6.736 17.542 4.389 -5.796 0.942 0.483 CE4 R2H 16 R2H CGA C15 C 0 1 Y N N -11.120 18.344 3.173 2.759 -0.394 0.493 CGA R2H 17 R2H CGB C16 C 0 1 Y N N -6.296 18.668 2.337 -3.433 0.556 0.517 CGB R2H 18 R2H CZA C17 C 0 1 Y N N -13.292 16.727 3.833 5.316 0.603 0.856 CZA R2H 19 R2H CZB C18 C 0 1 Y N N -6.790 18.727 5.081 -6.014 -0.360 0.910 CZB R2H 20 R2H FY F1 F 0 1 N N N -14.620 18.606 3.924 6.204 -1.500 0.203 FY R2H 21 R2H NA N2 N 0 1 N N N -9.467 17.964 0.755 0.868 0.745 -1.398 NA R2H 22 R2H OA O2 O 0 1 N N N -9.437 21.494 0.735 -0.445 -2.534 -1.570 OA R2H 23 R2H OAX O3 O 0 1 N N N -14.376 15.991 4.123 6.571 1.092 1.037 OAX R2H 24 R2H OAY O4 O 0 1 N N N -7.025 18.744 6.405 -7.281 -0.810 1.105 OAY R2H 25 R2H H1 H1 H 0 1 N N N -7.247 20.884 0.060 -2.381 -1.130 -1.520 H1 R2H 26 R2H H2 H2 H 0 1 N N N -10.005 16.521 3.189 2.082 1.546 1.082 H2 R2H 27 R2H H3 H3 H 0 1 N N N -12.506 19.967 3.308 3.711 -2.227 -0.058 H3 R2H 28 R2H H4 H4 H 0 1 N N N -6.222 20.784 2.478 -2.807 -1.399 1.114 H4 R2H 29 R2H H5 H5 H 0 1 N N N -11.925 15.088 3.750 4.354 2.434 1.411 H5 R2H 30 R2H H6 H6 H 0 1 N N N -6.584 20.843 4.887 -5.102 -2.217 1.468 H6 R2H 31 R2H H7 H7 H 0 1 N N N -10.898 19.444 0.895 1.660 -1.135 -1.828 H7 R2H 32 R2H H8 H8 H 0 1 N N N -7.010 18.728 -1.037 -2.351 1.224 -1.817 H8 R2H 33 R2H H9 H9 H 0 1 N N N -9.012 18.829 3.196 0.680 -0.428 0.970 H9 R2H 34 R2H H10 H10 H 0 1 N N N -10.106 20.254 3.167 1.359 -2.004 0.498 H10 R2H 35 R2H H11 H11 H 0 1 N N N -5.600 17.631 0.608 -1.349 0.533 0.976 H11 R2H 36 R2H H12 H12 H 0 1 N N N -5.329 19.407 0.586 -1.987 2.125 0.500 H12 R2H 37 R2H H13 H13 H 0 1 N N N -6.496 16.558 2.516 -4.336 2.413 -0.037 H13 R2H 38 R2H H14 H14 H 0 1 N N N -6.876 16.614 4.923 -6.634 1.597 0.298 H14 R2H 39 R2H H15 H15 H 0 1 N N N -10.150 17.234 0.759 1.695 1.222 -1.571 H15 R2H 40 R2H H16 H16 H 0 1 N N N -15.131 16.561 4.214 6.916 0.968 1.932 H16 R2H 41 R2H H17 H17 H 0 1 N N N -7.147 17.855 6.717 -7.614 -0.670 2.002 H17 R2H 42 # # 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 R2H CAB NB SING N N 1 R2H CAB CB SING N N 2 R2H CAB CBB SING N N 3 R2H OB CB DOUB N N 4 R2H NB CA SING N N 5 R2H CB NA SING N N 6 R2H CA OA DOUB N N 7 R2H CA CAA SING N N 8 R2H NA CAA SING N N 9 R2H CBB CGB SING N N 10 R2H CAA CBA SING N N 11 R2H CGB CD3 DOUB Y N 12 R2H CGB CD4 SING Y N 13 R2H CBA CGA SING N N 14 R2H CD3 CE3 SING Y N 15 R2H CD4 CE4 DOUB Y N 16 R2H CGA CD1 DOUB Y N 17 R2H CGA CD2 SING Y N 18 R2H CD1 CE1 SING Y N 19 R2H CD2 CE2 DOUB Y N 20 R2H CE1 CZA DOUB Y N 21 R2H CE2 CZA SING Y N 22 R2H CE2 FY SING N N 23 R2H CZA OAX SING N N 24 R2H CE3 CZB DOUB Y N 25 R2H CE4 CZB SING Y N 26 R2H CZB OAY SING N N 27 R2H NB H1 SING N N 28 R2H CD1 H2 SING N N 29 R2H CD2 H3 SING N N 30 R2H CD3 H4 SING N N 31 R2H CE1 H5 SING N N 32 R2H CE3 H6 SING N N 33 R2H CAA H7 SING N N 34 R2H CAB H8 SING N N 35 R2H CBA H9 SING N N 36 R2H CBA H10 SING N N 37 R2H CBB H11 SING N N 38 R2H CBB H12 SING N N 39 R2H CD4 H13 SING N N 40 R2H CE4 H14 SING N N 41 R2H NA H15 SING N N 42 R2H OAX H16 SING N N 43 R2H OAY H17 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 R2H InChI InChI 1.03 "InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1" R2H InChIKey InChI 1.03 BWLHGYWAFIMGJI-GJZGRUSLSA-N R2H SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=O)cc1" R2H SMILES CACTVS 3.385 "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(F)c3)NC2=O)cc1" R2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)F)O)O" R2H SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)F)O)O" # _pdbx_chem_comp_identifier.comp_id R2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S},6~{S})-3-[(3-fluoranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R2H "Create component" 2019-05-15 EBI R2H "Initial release" 2020-04-22 RCSB ##