data_L5E # _chem_comp.id L5E _chem_comp.name "[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Br2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2020-03-20 _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 352.042 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5E _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 6SBR _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 L5E N1 N1 N 1 1 N N N 88.756 122.800 123.473 -0.638 4.190 0.565 N1 L5E 1 L5E C2 C1 C 0 1 Y N N 93.065 117.811 124.386 1.272 -2.099 0.485 C2 L5E 2 L5E C4 C2 C 0 1 Y N N 93.076 119.137 122.414 -0.967 -1.407 -0.015 C4 L5E 3 L5E C5 C3 C 0 1 Y N N 92.582 120.249 123.100 -0.481 -0.195 -0.477 C5 L5E 4 L5E C6 C4 C 0 1 Y N N 92.338 120.129 124.476 0.864 0.065 -0.453 C6 L5E 5 L5E C8 C5 C 0 1 N N N 92.319 121.568 122.408 -1.447 0.845 -1.005 C8 L5E 6 L5E C9 C6 C 0 1 N N N 90.365 121.656 124.882 0.989 2.484 0.031 C9 L5E 7 L5E C11 C7 C 0 1 N N S 90.267 122.597 123.684 -0.397 3.001 -0.264 C11 L5E 8 L5E C1 C8 C 0 1 Y N N 92.591 118.902 125.084 1.752 -0.886 0.023 C1 L5E 9 L5E C10 C9 C 0 1 N N N 90.853 121.962 122.364 -1.507 2.002 -0.004 C10 L5E 10 L5E C3 C10 C 0 1 Y N N 93.315 117.932 123.038 -0.086 -2.359 0.466 C3 L5E 11 L5E C7 C11 C 0 1 N N N 91.807 121.309 125.257 1.393 1.390 -0.961 C7 L5E 12 L5E O1 O1 O 0 1 N N N 90.554 122.879 121.348 -2.770 2.661 -0.124 O1 L5E 13 L5E O2 O2 O 0 1 N N N 90.073 120.828 122.122 -1.373 1.484 1.321 O2 L5E 14 L5E BR1 BR1 BR 0 0 N N N 92.303 118.685 126.937 3.609 -0.529 0.041 BR1 L5E 15 L5E BR2 BR2 BR 0 0 N N N 93.451 119.239 120.563 -2.825 -1.758 -0.043 BR2 L5E 16 L5E H10 H1 H 0 1 N N N 88.355 123.203 124.296 0.047 4.897 0.346 H10 L5E 17 L5E H11 H2 H 0 1 N N N 88.607 123.412 122.696 -1.563 4.548 0.379 H11 L5E 18 L5E H14 H3 H 0 1 N N N 88.324 121.917 123.289 -0.564 3.940 1.540 H14 L5E 19 L5E H1 H4 H 0 1 N N N 93.238 116.872 124.891 1.959 -2.845 0.857 H1 L5E 20 L5E H6 H5 H 0 1 N N N 92.689 121.496 121.375 -1.098 1.213 -1.970 H6 L5E 21 L5E H5 H6 H 0 1 N N N 92.873 122.355 122.942 -2.436 0.402 -1.117 H5 L5E 22 L5E H8 H7 H 0 1 N N N 89.885 122.139 125.746 1.700 3.308 -0.036 H8 L5E 23 L5E H7 H8 H 0 1 N N N 89.833 120.724 124.640 1.009 2.076 1.042 H7 L5E 24 L5E H9 H9 H 0 1 N N N 90.763 123.556 123.897 -0.440 3.298 -1.312 H9 L5E 25 L5E H2 H10 H 0 1 N N N 93.694 117.092 122.476 -0.459 -3.306 0.828 H2 L5E 26 L5E H3 H11 H 0 1 N N N 91.845 121.068 126.330 2.479 1.347 -1.037 H3 L5E 27 L5E H4 H12 H 0 1 N N N 92.444 122.182 125.054 0.962 1.606 -1.939 H4 L5E 28 L5E H12 H13 H 0 1 N N N 91.065 123.670 121.474 -3.530 2.089 0.051 H12 L5E 29 L5E H13 H14 H 0 1 N N N 90.245 120.176 122.791 -2.062 0.853 1.569 H13 L5E 30 # # 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 L5E BR2 C4 SING N N 1 L5E O1 C10 SING N N 2 L5E O2 C10 SING N N 3 L5E C10 C8 SING N N 4 L5E C10 C11 SING N N 5 L5E C8 C5 SING N N 6 L5E C4 C3 DOUB Y N 7 L5E C4 C5 SING Y N 8 L5E C3 C2 SING Y N 9 L5E C5 C6 DOUB Y N 10 L5E N1 C11 SING N N 11 L5E C11 C9 SING N N 12 L5E C2 C1 DOUB Y N 13 L5E C6 C1 SING Y N 14 L5E C6 C7 SING N N 15 L5E C9 C7 SING N N 16 L5E C1 BR1 SING N N 17 L5E N1 H10 SING N N 18 L5E N1 H11 SING N N 19 L5E N1 H14 SING N N 20 L5E C2 H1 SING N N 21 L5E C8 H6 SING N N 22 L5E C8 H5 SING N N 23 L5E C9 H8 SING N N 24 L5E C9 H7 SING N N 25 L5E C11 H9 SING N N 26 L5E C3 H2 SING N N 27 L5E C7 H3 SING N N 28 L5E C7 H4 SING N N 29 L5E O1 H12 SING N N 30 L5E O2 H13 SING N N 31 # # 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 L5E InChI InChI 1.03 "InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1" L5E InChIKey InChI 1.03 JKSZJUHJLDPZJQ-JTQLQIEISA-O L5E SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O" L5E SMILES CACTVS 3.385 "[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O" L5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br" L5E SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br" # _pdbx_chem_comp_identifier.comp_id L5E _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 "[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L5E "Create component" 2019-07-22 EBI L5E "Other modification" 2019-07-22 EBI L5E "Initial release" 2020-03-25 RCSB ##