data_QDO # _chem_comp.id QDO _chem_comp.name "2,3-bis(bromomethyl)quinoxaline 1,4-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Br2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "conoidin A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-31 _chem_comp.pdbx_modified_date 2024-09-27 _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 347.991 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4KW6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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 QDO O3 O3 O -1 1 N N N N N N 39.604 -35.962 98.176 1.111 -2.308 1.566 O3 QDO 1 QDO N3 N3 N 1 1 Y N N N N N 40.053 -34.928 98.717 1.130 -1.139 0.768 N3 QDO 2 QDO C2 C2 C 0 1 Y N N N N N 39.370 -33.768 98.639 -0.004 -0.575 0.389 C2 QDO 3 QDO C1 C1 C 0 1 N N N N N N 38.065 -33.795 97.880 -1.316 -1.184 0.810 C1 QDO 4 QDO C11 C11 C 0 1 Y N N N N N 39.874 -32.606 99.250 -0.001 0.572 -0.393 C11 QDO 5 QDO C12 C12 C 0 1 N N N N N N 39.156 -31.276 99.195 -1.309 1.193 -0.810 C12 QDO 6 QDO C4 C4 C 0 1 Y N N N N N 41.223 -34.977 99.381 2.304 -0.592 0.397 C4 QDO 7 QDO C5 C5 C 0 1 Y N N N N N 41.934 -36.178 99.463 3.523 -1.163 0.787 C5 QDO 8 QDO C6 C6 C 0 1 Y N N N N N 43.145 -36.231 100.147 4.695 -0.588 0.395 C6 QDO 9 QDO C7 C7 C 0 1 Y N N N N N 43.656 -35.082 100.756 4.699 0.562 -0.390 C7 QDO 10 QDO C8 C8 C 0 1 Y N N N N N 42.949 -33.883 100.678 3.531 1.143 -0.785 C8 QDO 11 QDO C9 C9 C 0 1 Y N N N N N 41.729 -33.819 99.991 2.308 0.576 -0.400 C9 QDO 12 QDO N10 N10 N 1 1 Y N N N N N 41.045 -32.658 99.914 1.137 1.127 -0.776 N10 QDO 13 QDO O10 O10 O -1 1 N N N N N N 41.497 -31.627 100.456 1.125 2.297 -1.573 O10 QDO 14 QDO H2 H2 H 0 1 N N N N N N 37.835 -34.870 97.857 -1.193 -1.683 1.772 H2 QDO 15 QDO H3 H3 H 0 1 N N N N N N 37.382 -33.289 98.579 -2.069 -0.401 0.901 H3 QDO 16 QDO H5 H5 H 0 1 N N N N N N 38.304 -31.327 99.889 -1.185 1.691 -1.772 H5 QDO 17 QDO H6 H6 H 0 1 N N N N N N 39.860 -30.502 99.535 -2.068 0.416 -0.899 H6 QDO 18 QDO H8 H8 H 0 1 N N N N N N 41.542 -37.068 98.994 3.534 -2.055 1.395 H8 QDO 19 QDO H9 H9 H 0 1 N N N N N N 43.690 -37.161 100.207 5.633 -1.030 0.697 H9 QDO 20 QDO H10 H10 H 0 1 N N N N N N 44.596 -35.123 101.286 5.639 1.001 -0.688 H10 QDO 21 QDO H11 H11 H 0 1 N N N N N N 43.345 -32.996 101.151 3.547 2.035 -1.393 H11 QDO 22 QDO BR1 BR1 BR 0 0 N Y N N N N ? ? ? -1.871 2.507 0.540 BR1 QDO 23 QDO BR2 BR2 BR 0 0 N Y N N N N ? ? ? -1.894 -2.494 -0.538 BR2 QDO 24 # 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 QDO C1 C2 SING N N 1 QDO O3 N3 SING N N 2 QDO C2 N3 DOUB Y N 3 QDO C2 C11 SING Y N 4 QDO N3 C4 SING Y N 5 QDO C12 C11 SING N N 6 QDO C11 N10 DOUB Y N 7 QDO C4 C5 DOUB Y N 8 QDO C4 C9 SING Y N 9 QDO C5 C6 SING Y N 10 QDO N10 C9 SING Y N 11 QDO N10 O10 SING N N 12 QDO C9 C8 DOUB Y N 13 QDO C6 C7 DOUB Y N 14 QDO C8 C7 SING Y N 15 QDO C1 H2 SING N N 16 QDO C1 H3 SING N N 17 QDO C12 H5 SING N N 18 QDO C12 H6 SING N N 19 QDO C5 H8 SING N N 20 QDO C6 H9 SING N N 21 QDO C7 H10 SING N N 22 QDO C8 H11 SING N N 23 QDO C12 BR1 SING N N 24 QDO C1 BR2 SING N N 25 # 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 QDO SMILES ACDLabs 12.01 "[O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr" QDO InChI InChI 1.03 "InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2" QDO InChIKey InChI 1.03 DQKNFTLRMZOAMG-UHFFFAOYSA-N QDO SMILES_CANONICAL CACTVS 3.370 "[O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12" QDO SMILES CACTVS 3.370 "[O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12" QDO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[O-]" QDO SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[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 QDO "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-bis(bromomethyl)quinoxaline 1,4-dioxide" QDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,3-bis(bromomethyl)-1,4-bis(oxidanidyl)quinoxaline-1,4-diium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QDO "Create component" 2013-05-31 RCSB QDO "Initial release" 2013-07-31 RCSB QDO "Modify synonyms" 2021-03-01 PDBE QDO "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QDO _pdbx_chem_comp_synonyms.name "conoidin A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.position _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 1 QDO CYS None Crosslinker "Amino-acid side chain" "Any position" C1 SG ? ? 2 QDO CYS None Crosslinker "Amino-acid side chain" "Any position" C12 SG ? ? #