data_P7M # _chem_comp.id P7M _chem_comp.name "N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 Br Cl2 N O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Tasisulam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 415.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7M _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 6Q0V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 P7M C1 C1 C 0 1 Y N N 0.765 -15.163 59.409 4.311 1.372 0.327 C1 P7M 1 P7M C2 C2 C 0 1 Y N N 0.494 -14.935 58.082 3.082 0.852 0.682 C2 P7M 2 P7M C3 C3 C 0 1 Y N N -0.803 -14.753 57.612 2.612 -0.308 0.061 C3 P7M 3 P7M C4 C4 C 0 1 N N N -0.982 -14.740 56.129 1.298 -0.869 0.435 C4 P7M 4 P7M C5 C5 C 0 1 Y N N -1.323 -13.675 53.442 -1.849 -1.442 -0.223 C5 P7M 5 P7M C6 C6 C 0 1 Y N N -0.322 -14.288 52.747 -2.454 -1.401 -1.411 C6 P7M 6 P7M C7 C7 C 0 1 Y N N 0.691 -13.407 52.404 -3.380 -0.382 -1.559 C7 P7M 7 P7M O2 O1 O 0 1 N N N -0.263 -15.416 55.405 0.623 -0.321 1.284 O2 P7M 8 P7M N N1 N 0 1 N N N -2.174 -14.237 55.658 0.848 -1.989 -0.166 N P7M 9 P7M C C8 C 0 1 Y N N -0.285 -15.227 60.289 5.077 0.745 -0.641 C P7M 10 P7M O O2 O 0 1 N N N -3.676 -13.518 53.823 -0.651 -2.670 1.673 O P7M 11 P7M C10 C9 C 0 1 Y N N -1.594 -15.022 59.877 4.618 -0.409 -1.256 C10 P7M 12 P7M C8 C10 C 0 1 Y N N 0.424 -12.160 52.827 -3.526 0.404 -0.491 C8 P7M 13 P7M C9 C11 C 0 1 Y N N -1.850 -14.780 58.538 3.391 -0.935 -0.915 C9 P7M 14 P7M O1 O3 O 0 1 N N N -2.523 -15.699 53.628 -0.824 -3.759 -0.570 O1 P7M 15 P7M S S1 S 0 1 N N N -2.544 -14.347 54.083 -0.626 -2.618 0.253 S P7M 16 P7M S1 S2 S 0 1 Y N N -1.052 -12.020 53.669 -2.453 -0.140 0.793 S1 P7M 17 P7M BR BR1 BR 0 0 N N N 1.447 -10.633 52.552 -4.705 1.878 -0.375 BR P7M 18 P7M CL CL1 CL 0 0 N N N 0.044 -15.675 61.941 6.618 1.407 -1.087 CL P7M 19 P7M CL1 CL2 CL 0 0 N N N 1.817 -14.966 56.972 2.123 1.639 1.896 CL1 P7M 20 P7M H1 H1 H 0 1 N N N 1.781 -15.289 59.752 4.674 2.271 0.802 H1 P7M 21 P7M H2 H2 H 0 1 N N N -0.319 -15.338 52.494 -2.239 -2.109 -2.197 H2 P7M 22 P7M H3 H3 H 0 1 N N N 1.583 -13.688 51.864 -3.941 -0.235 -2.470 H3 P7M 23 P7M H4 H4 H 0 1 N N N -2.815 -13.802 56.290 1.387 -2.426 -0.844 H4 P7M 24 P7M H5 H5 H 0 1 N N N -2.403 -15.051 60.592 5.221 -0.893 -2.010 H5 P7M 25 P7M H6 H6 H 0 1 N N N -2.864 -14.611 58.207 3.033 -1.832 -1.398 H6 P7M 26 # # 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 P7M C7 C6 SING Y N 1 P7M C7 C8 DOUB Y N 2 P7M BR C8 SING N N 3 P7M C6 C5 DOUB Y N 4 P7M C8 S1 SING Y N 5 P7M C5 S1 SING Y N 6 P7M C5 S SING N N 7 P7M O1 S DOUB N N 8 P7M O S DOUB N N 9 P7M S N SING N N 10 P7M O2 C4 DOUB N N 11 P7M N C4 SING N N 12 P7M C4 C3 SING N N 13 P7M CL1 C2 SING N N 14 P7M C3 C2 DOUB Y N 15 P7M C3 C9 SING Y N 16 P7M C2 C1 SING Y N 17 P7M C9 C10 DOUB Y N 18 P7M C1 C DOUB Y N 19 P7M C10 C SING Y N 20 P7M C CL SING N N 21 P7M C1 H1 SING N N 22 P7M C6 H2 SING N N 23 P7M C7 H3 SING N N 24 P7M N H4 SING N N 25 P7M C10 H5 SING N N 26 P7M C9 H6 SING N N 27 # # 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 P7M SMILES ACDLabs 12.01 "c1c(Cl)ccc(c1Cl)C(=O)NS(c2sc(cc2)Br)(=O)=O" P7M InChI InChI 1.03 "InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)" P7M InChIKey InChI 1.03 WWONFUQGBVOKOF-UHFFFAOYSA-N P7M SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2" P7M SMILES CACTVS 3.385 "Clc1ccc(c(Cl)c1)C(=O)N[S](=O)(=O)c2sc(Br)cc2" P7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br" P7M SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)C(=O)NS(=O)(=O)c2ccc(s2)Br" # # 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 P7M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide" P7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-bromanylthiophen-2-yl)sulfonyl-2,4-bis(chloranyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P7M "Create component" 2019-08-05 RCSB P7M "Modify synonyms" 2019-09-05 RCSB P7M "Initial release" 2019-11-13 RCSB P7M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P7M _pdbx_chem_comp_synonyms.name Tasisulam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##