data_9V5 # _chem_comp.id 9V5 _chem_comp.name "4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIS-TRIS BUFFER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 297.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9V5 _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 5OGC _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 9V5 C1 C1 C 0 1 Y N N 153.843 340.784 260.464 -3.892 1.030 -1.859 C1 9V5 1 9V5 C2 C2 C 0 1 Y N N 154.019 342.082 259.991 -3.276 -0.111 -2.337 C2 9V5 2 9V5 C3 C3 C 0 1 Y N N 153.679 339.735 259.564 -3.630 1.471 -0.576 C3 9V5 3 9V5 C4 C4 C 0 1 Y N N 154.028 342.331 258.623 -2.397 -0.811 -1.532 C4 9V5 4 9V5 C5 C5 C 0 1 Y N N 153.688 339.986 258.195 -2.751 0.772 0.229 C5 9V5 5 9V5 C6 C6 C 0 1 Y N N 154.708 343.960 254.975 1.497 -1.718 -0.189 C6 9V5 6 9V5 C7 C7 C 0 1 Y N N 155.682 344.884 254.612 2.776 -1.341 -0.553 C7 9V5 7 9V5 C8 C8 C 0 1 Y N N 157.391 343.387 255.415 2.292 0.916 0.091 C8 9V5 8 9V5 C10 C9 C 0 1 Y N N 153.871 341.281 257.726 -2.134 -0.369 -0.249 C10 9V5 9 9V5 S18 S1 S 0 1 N N N 153.842 341.594 256.002 -1.014 -1.261 0.778 S18 9V5 10 9V5 O16 O1 O 0 1 N N N 154.056 340.319 255.245 -1.213 -0.781 2.101 O16 9V5 11 9V5 O17 O2 O 0 1 N N N 152.496 342.142 255.628 -1.145 -2.630 0.420 O17 9V5 12 9V5 C11 C10 C 0 1 Y N N 155.072 342.753 255.561 0.616 -0.779 0.314 C11 9V5 13 9V5 C12 C11 C 0 1 Y N N 157.027 344.596 254.832 3.174 -0.023 -0.414 C12 9V5 14 9V5 CL CL1 CL 0 0 N N N 158.241 345.739 254.368 4.781 0.452 -0.870 CL 9V5 15 9V5 C9 C12 C 0 1 Y N N 156.419 342.471 255.781 1.014 0.537 0.455 C9 9V5 16 9V5 N13 N1 N 1 1 N N N 156.765 341.305 256.324 0.070 1.541 0.995 N13 9V5 17 9V5 O15 O3 O 0 1 N N N 155.766 340.359 256.670 0.076 2.679 0.560 O15 9V5 18 9V5 O14 O4 O -1 1 N N N 158.136 341.012 256.552 -0.713 1.230 1.875 O14 9V5 19 9V5 H1 H1 H 0 1 N N N 153.834 340.592 261.527 -4.576 1.579 -2.490 H1 9V5 20 9V5 H2 H2 H 0 1 N N N 154.149 342.897 260.688 -3.481 -0.456 -3.340 H2 9V5 21 9V5 H3 H3 H 0 1 N N N 153.545 338.727 259.928 -4.112 2.363 -0.203 H3 9V5 22 9V5 H4 H4 H 0 1 N N N 154.157 343.339 258.258 -1.915 -1.703 -1.905 H4 9V5 23 9V5 H5 H5 H 0 1 N N N 153.553 339.173 257.497 -2.545 1.117 1.232 H5 9V5 24 9V5 H6 H6 H 0 1 N N N 153.665 344.181 254.801 1.185 -2.746 -0.303 H6 9V5 25 9V5 H7 H7 H 0 1 N N N 155.396 345.823 254.161 3.464 -2.075 -0.946 H7 9V5 26 9V5 H8 H8 H 0 1 N N N 158.434 343.162 255.583 2.603 1.944 0.200 H8 9V5 27 # # 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 9V5 C1 C2 DOUB Y N 1 9V5 C1 C3 SING Y N 2 9V5 C2 C4 SING Y N 3 9V5 C3 C5 DOUB Y N 4 9V5 C4 C10 DOUB Y N 5 9V5 C5 C10 SING Y N 6 9V5 C6 C7 DOUB Y N 7 9V5 C6 C11 SING Y N 8 9V5 C7 C12 SING Y N 9 9V5 C8 C12 DOUB Y N 10 9V5 C8 C9 SING Y N 11 9V5 C10 S18 SING N N 12 9V5 S18 O16 DOUB N N 13 9V5 S18 O17 DOUB N N 14 9V5 S18 C11 SING N N 15 9V5 C11 C9 DOUB Y N 16 9V5 C12 CL SING N N 17 9V5 C9 N13 SING N N 18 9V5 N13 O15 DOUB N N 19 9V5 N13 O14 SING N N 20 9V5 C1 H1 SING N N 21 9V5 C2 H2 SING N N 22 9V5 C3 H3 SING N N 23 9V5 C4 H4 SING N N 24 9V5 C5 H5 SING N N 25 9V5 C6 H6 SING N N 26 9V5 C7 H7 SING N N 27 9V5 C8 H8 SING N N 28 # # 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 9V5 InChI InChI 1.03 "InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H" 9V5 InChIKey InChI 1.03 VZDUQPHKUBZMLW-UHFFFAOYSA-N 9V5 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2" 9V5 SMILES CACTVS 3.385 "[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2" 9V5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])Cl" 9V5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])Cl" # _pdbx_chem_comp_identifier.comp_id 9V5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9V5 "Create component" 2017-07-15 EBI 9V5 "Initial release" 2017-10-25 RCSB 9V5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9V5 _pdbx_chem_comp_synonyms.name "BIS-TRIS BUFFER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##