data_BRY # _chem_comp.id BRY _chem_comp.name ;(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 341.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BHE _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 BRY C1 C1 C 0 1 Y N N 23.857 8.519 8.177 -1.216 0.085 -3.076 C1 BRY 1 BRY C2 C2 C 0 1 N N N 25.086 7.834 8.634 -0.789 0.165 -1.667 C2 BRY 2 BRY C3 C3 C 0 1 Y N N 23.142 7.590 7.437 -0.059 -0.111 -3.845 C3 BRY 3 BRY N4 N4 N 0 1 N N N 23.792 6.350 7.351 1.050 -0.153 -3.014 N4 BRY 4 BRY C5 C5 C 0 1 Y N N 21.882 7.921 6.834 -0.178 -0.228 -5.226 C5 BRY 5 BRY C7 C7 C 0 1 Y N N 21.439 9.247 7.032 -1.418 -0.150 -5.825 C7 BRY 6 BRY C9 C9 C 0 1 Y N N 22.190 10.171 7.796 -2.560 0.044 -5.064 C9 BRY 7 BRY C11 C11 C 0 1 Y N N 23.434 9.820 8.373 -2.466 0.162 -3.693 C11 BRY 8 BRY C13 C13 C 0 1 N N N 24.996 6.419 8.072 0.683 0.009 -1.698 C13 BRY 9 BRY C14 C14 C 0 1 N N N 25.828 5.412 8.174 1.530 0.019 -0.609 C14 BRY 10 BRY C15 C15 C 0 1 N N N 25.601 4.116 7.488 3.010 0.045 -0.618 C15 BRY 11 BRY N16 N16 N 0 1 N N N 26.594 3.247 7.889 3.430 0.047 0.658 N16 BRY 12 BRY C17 C17 C 0 1 Y N N 27.564 3.930 8.644 2.358 0.023 1.544 C17 BRY 13 BRY C18 C18 C 0 1 Y N N 27.147 5.257 8.887 1.157 0.005 0.819 C18 BRY 14 BRY C19 C19 C 0 1 Y N N 28.688 3.390 9.165 2.308 0.017 2.933 C19 BRY 15 BRY C20 C20 C 0 1 Y N N 29.517 4.215 9.941 1.091 -0.007 3.584 C20 BRY 16 BRY C21 C21 C 0 1 Y N N 29.161 5.558 10.166 -0.093 -0.024 2.865 C21 BRY 17 BRY C22 C22 C 0 1 Y N N 27.956 6.106 9.667 -0.066 -0.023 1.485 C22 BRY 18 BRY O23 O23 O 0 1 N N N 24.565 3.778 6.870 3.720 0.062 -1.605 O23 BRY 19 BRY O1 O1 O 0 1 N N N 25.979 8.283 9.322 -1.494 0.326 -0.689 O1 BRY 20 BRY BR1 BR1 BR 0 0 N N N 30.282 6.625 11.164 -1.750 -0.058 3.777 BR1 BRY 21 BRY H4 H4 H 0 1 N N N 23.447 5.532 6.848 1.962 -0.280 -3.320 H4 BRY 22 BRY H5 H5 H 0 1 N N N 21.298 7.187 6.254 0.703 -0.379 -5.832 H5 BRY 23 BRY H7 H7 H 0 1 N N N 20.486 9.570 6.581 -1.501 -0.242 -6.898 H7 BRY 24 BRY H9 H9 H 0 1 N N N 21.796 11.190 7.946 -3.525 0.104 -5.545 H9 BRY 25 BRY H11 H11 H 0 1 N N N 24.033 10.546 8.948 -3.355 0.314 -3.100 H11 BRY 26 BRY H16 H16 H 0 1 N N N 26.621 2.251 7.669 4.362 0.062 0.928 H16 BRY 27 BRY H19 H19 H 0 1 N N N 28.946 2.333 8.986 3.224 0.030 3.505 H19 BRY 28 BRY H20 H20 H 0 1 N N N 30.447 3.811 10.374 1.061 -0.011 4.664 H20 BRY 29 BRY H22 H22 H 0 1 N N N 27.664 7.148 9.879 -0.988 -0.043 0.924 H22 BRY 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 BRY C1 C2 SING N N 1 BRY C1 C3 DOUB Y N 2 BRY C1 C11 SING Y N 3 BRY C2 C13 SING N N 4 BRY C2 O1 DOUB N N 5 BRY C3 N4 SING N N 6 BRY C3 C5 SING Y N 7 BRY N4 C13 SING N N 8 BRY N4 H4 SING N N 9 BRY C5 C7 DOUB Y N 10 BRY C5 H5 SING N N 11 BRY C7 C9 SING Y N 12 BRY C7 H7 SING N N 13 BRY C9 C11 DOUB Y N 14 BRY C9 H9 SING N N 15 BRY C11 H11 SING N N 16 BRY C13 C14 DOUB N Z 17 BRY C14 C15 SING N N 18 BRY C14 C18 SING N N 19 BRY C15 N16 SING N N 20 BRY C15 O23 DOUB N N 21 BRY N16 C17 SING N N 22 BRY N16 H16 SING N N 23 BRY C17 C18 DOUB Y N 24 BRY C17 C19 SING Y N 25 BRY C18 C22 SING Y N 26 BRY C19 C20 DOUB Y N 27 BRY C19 H19 SING N N 28 BRY C20 C21 SING Y N 29 BRY C20 H20 SING N N 30 BRY C21 C22 DOUB Y N 31 BRY C21 BR1 SING N N 32 BRY C22 H22 SING N N 33 # 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 BRY SMILES ACDLabs 10.04 "O=C/4c1ccccc1NC\4=C3/c2cc(Br)ccc2NC3=O" BRY SMILES_CANONICAL CACTVS 3.341 "Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C/3=O)c2c1" BRY SMILES CACTVS 3.341 "Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1" BRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)Br)/N2" BRY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2" BRY InChI InChI 1.03 "InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-" BRY InChIKey InChI 1.03 IEQQJQHHJMQETK-YPKPFQOOSA-N # 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 BRY "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-5'-bromo-2,3'-biindole-2',3(1H,1'H)-dione" BRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3Z)-5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BRY "Create component" 2005-01-10 EBI BRY "Modify descriptor" 2011-06-04 RCSB #