data_Q47 # _chem_comp.id Q47 _chem_comp.name "3-bromo dicyclotyrosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Br 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 405.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q47 _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 6RQB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q47 C02 C1 C 0 1 Y N N -6.736 18.365 269.305 -4.240 1.226 -0.867 C02 Q47 1 Q47 C03 C2 C 0 1 Y N N -6.659 17.270 268.457 -3.087 1.948 -1.137 C03 Q47 2 Q47 C04 C3 C 0 1 Y N N -6.341 17.423 267.149 -1.848 1.368 -0.939 C04 Q47 3 Q47 C05 C4 C 0 1 Y N N -6.104 18.681 266.621 -1.757 0.070 -0.472 C05 Q47 4 Q47 C06 C5 C 0 1 N N N -5.749 18.824 265.189 -0.404 -0.558 -0.257 C06 Q47 5 Q47 C07 C6 C 0 1 N N S -6.935 18.924 264.225 0.065 -0.282 1.173 C07 Q47 6 Q47 C08 C7 C 0 1 N N N -7.953 17.751 264.289 1.329 -1.047 1.431 C08 Q47 7 Q47 C10 C8 C 0 1 N N S -9.624 19.328 265.171 2.739 0.931 1.089 C10 Q47 8 Q47 C11 C9 C 0 1 N N N -9.876 19.345 266.713 3.178 1.073 -0.370 C11 Q47 9 Q47 C12 C10 C 0 1 Y N N -11.063 18.478 267.086 4.516 0.406 -0.559 C12 Q47 10 Q47 C13 C11 C 0 1 Y N N -12.298 19.039 267.306 5.680 1.129 -0.373 C13 Q47 11 Q47 C14 C12 C 0 1 Y N N -13.435 18.281 267.630 6.908 0.520 -0.546 C14 Q47 12 Q47 C15 C13 C 0 1 Y N N -13.253 16.889 267.709 6.972 -0.818 -0.906 C15 Q47 13 Q47 C17 C14 C 0 1 Y N N -12.038 16.309 267.496 5.803 -1.542 -1.091 C17 Q47 14 Q47 C18 C15 C 0 1 Y N N -10.955 17.115 267.202 4.578 -0.929 -0.912 C18 Q47 15 Q47 C19 C16 C 0 1 N N N -8.799 20.468 264.666 1.481 1.718 1.301 C19 Q47 16 Q47 C23 C17 C 0 1 Y N N -6.179 19.783 267.531 -2.905 -0.652 -0.201 C23 Q47 17 Q47 C24 C18 C 0 1 Y N N -6.477 19.564 268.867 -4.146 -0.075 -0.393 C24 Q47 18 Q47 N09 N1 N 0 1 N N N -9.236 18.064 264.739 2.538 -0.480 1.390 N09 Q47 19 Q47 N20 N2 N 0 1 N N N -7.511 20.189 264.231 0.271 1.150 1.338 N20 Q47 20 Q47 O01 O1 O 0 1 N N N -7.028 18.220 270.602 -5.459 1.794 -1.060 O01 Q47 21 Q47 O16 O2 O 0 1 N N N -14.257 16.068 267.983 8.179 -1.420 -1.077 O16 Q47 22 Q47 O21 O3 O 0 1 N N N -9.179 21.546 264.653 1.564 2.919 1.446 O21 Q47 23 Q47 O22 O4 O 0 1 N N N -7.709 16.642 263.974 1.250 -2.230 1.688 O22 Q47 24 Q47 BR1 BR1 BR 0 0 N N N -6.626 20.979 270.151 -5.715 -1.063 -0.022 BR1 Q47 25 Q47 H1 H1 H 0 1 N N N -6.855 16.281 268.845 -3.157 2.961 -1.503 H1 Q47 26 Q47 H2 H2 H 0 1 N N N -6.272 16.554 266.511 -0.950 1.930 -1.150 H2 Q47 27 Q47 H3 H3 H 0 1 N N N -5.149 17.949 264.899 -0.475 -1.635 -0.415 H3 Q47 28 Q47 H4 H4 H 0 1 N N N -5.144 19.736 265.079 0.310 -0.134 -0.963 H4 Q47 29 Q47 H5 H5 H 0 1 N N N -6.477 18.817 263.231 -0.703 -0.615 1.870 H5 Q47 30 Q47 H6 H6 H 0 1 N N N -10.621 19.496 264.739 3.521 1.327 1.737 H6 Q47 31 Q47 H7 H7 H 0 1 N N N -8.980 18.967 267.227 2.441 0.600 -1.019 H7 Q47 32 Q47 H8 H8 H 0 1 N N N -10.073 20.379 267.033 3.260 2.130 -0.623 H8 Q47 33 Q47 H9 H9 H 0 1 N N N -12.399 20.111 267.226 5.629 2.171 -0.094 H9 Q47 34 Q47 H10 H10 H 0 1 N N N -14.395 18.742 267.809 7.817 1.085 -0.402 H10 Q47 35 Q47 H11 H11 H 0 1 N N N -11.924 15.237 267.556 5.851 -2.584 -1.371 H11 Q47 36 Q47 H12 H12 H 0 1 N N N -9.988 16.656 267.058 3.667 -1.493 -1.051 H12 Q47 37 Q47 H13 H13 H 0 1 N N N -6.003 20.788 267.176 -2.831 -1.665 0.164 H13 Q47 38 Q47 H14 H14 H 0 1 N N N -9.919 17.334 264.752 3.316 -1.031 1.569 H14 Q47 39 Q47 H15 H15 H 0 1 N N N -6.958 20.953 263.898 -0.503 1.717 1.481 H15 Q47 40 Q47 H16 H16 H 0 1 N N N -7.037 19.072 271.022 -5.820 1.659 -1.947 H16 Q47 41 Q47 H17 H17 H 0 1 N N N -15.052 16.572 268.113 8.535 -1.823 -0.273 H17 Q47 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 Q47 O22 C08 DOUB N N 1 Q47 C07 N20 SING N N 2 Q47 C07 C08 SING N N 3 Q47 C07 C06 SING N N 4 Q47 N20 C19 SING N N 5 Q47 C08 N09 SING N N 6 Q47 O21 C19 DOUB N N 7 Q47 C19 C10 SING N N 8 Q47 N09 C10 SING N N 9 Q47 C10 C11 SING N N 10 Q47 C06 C05 SING N N 11 Q47 C05 C04 DOUB Y N 12 Q47 C05 C23 SING Y N 13 Q47 C11 C12 SING N N 14 Q47 C12 C18 DOUB Y N 15 Q47 C12 C13 SING Y N 16 Q47 C04 C03 SING Y N 17 Q47 C18 C17 SING Y N 18 Q47 C13 C14 DOUB Y N 19 Q47 C17 C15 DOUB Y N 20 Q47 C23 C24 DOUB Y N 21 Q47 C14 C15 SING Y N 22 Q47 C15 O16 SING N N 23 Q47 C03 C02 DOUB Y N 24 Q47 C24 C02 SING Y N 25 Q47 C24 BR1 SING N N 26 Q47 C02 O01 SING N N 27 Q47 C03 H1 SING N N 28 Q47 C04 H2 SING N N 29 Q47 C06 H3 SING N N 30 Q47 C06 H4 SING N N 31 Q47 C07 H5 SING N N 32 Q47 C10 H6 SING N N 33 Q47 C11 H7 SING N N 34 Q47 C11 H8 SING N N 35 Q47 C13 H9 SING N N 36 Q47 C14 H10 SING N N 37 Q47 C17 H11 SING N N 38 Q47 C18 H12 SING N N 39 Q47 C23 H13 SING N N 40 Q47 N09 H14 SING N N 41 Q47 N20 H15 SING N N 42 Q47 O01 H16 SING N N 43 Q47 O16 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 Q47 InChI InChI 1.03 "InChI=1S/C18H17BrN2O4/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" Q47 InChIKey InChI 1.03 UHZMUUVMCUUKRQ-GJZGRUSLSA-N Q47 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1" Q47 SMILES CACTVS 3.385 "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1" Q47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Br)O)O" Q47 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Br)O)O" # _pdbx_chem_comp_identifier.comp_id Q47 _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-bromanyl-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 Q47 "Create component" 2019-05-15 PDBE Q47 "Initial release" 2020-04-22 RCSB ##