data_7CN # _chem_comp.id 7CN _chem_comp.name "3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Br N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-04 _chem_comp.pdbx_modified_date 2017-08-04 _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 393.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CN _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 5TI5 _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 7CN C10 C1 C 0 1 N N N -12.619 -3.952 -1.738 5.435 2.834 -0.226 C10 7CN 1 7CN C13 C2 C 0 1 Y N N -13.315 -6.967 1.441 3.644 -0.927 0.950 C13 7CN 2 7CN C15 C3 C 0 1 Y N N -12.333 -8.923 2.501 1.858 -2.431 0.418 C15 7CN 3 7CN C17 C4 C 0 1 Y N N -9.354 -9.084 4.848 -1.295 -1.044 1.640 C17 7CN 4 7CN C20 C5 C 0 1 Y N N -8.616 -6.404 5.134 -3.080 0.762 0.546 C20 7CN 5 7CN C22 C6 C 0 1 Y N N -8.440 -7.023 3.895 -2.583 -0.273 -0.225 C22 7CN 6 7CN O01 O1 O 0 1 N N N -7.980 -8.077 1.195 -1.982 -2.698 -1.710 O01 7CN 7 7CN S02 S1 S 0 1 N N N -8.590 -9.157 2.210 -1.043 -2.483 -0.665 S02 7CN 8 7CN N03 N1 N 0 1 N N N -10.147 -9.645 1.704 0.338 -1.921 -1.386 N03 7CN 9 7CN C04 C7 C 0 1 Y N N -11.203 -8.796 1.672 1.446 -1.586 -0.605 C04 7CN 10 7CN C05 C8 C 0 1 Y N N -11.144 -7.750 0.727 2.145 -0.413 -0.858 C05 7CN 11 7CN C06 C9 C 0 1 Y N N -12.195 -6.814 0.587 3.242 -0.081 -0.076 C06 7CN 12 7CN N07 N2 N 0 1 N N N -12.076 -5.792 -0.342 3.942 1.107 -0.320 N07 7CN 13 7CN C08 C10 C 0 1 N N N -10.848 -5.502 -1.015 3.616 2.012 -1.315 C08 7CN 14 7CN C09 C11 C 0 1 N N N -11.115 -4.243 -1.871 4.429 3.048 -1.338 C09 7CN 15 7CN C11 C12 C 0 1 N N N -13.057 -4.928 -0.738 5.017 1.512 0.386 C11 7CN 16 7CN O12 O2 O 0 1 N N N -14.244 -4.915 -0.338 5.541 0.937 1.316 O12 7CN 17 7CN C14 C13 C 0 1 Y N N -13.389 -8.011 2.377 2.954 -2.099 1.191 C14 7CN 18 7CN C16 C14 C 0 1 Y N N -8.809 -8.368 3.764 -1.687 -1.173 0.321 C16 7CN 19 7CN C18 C15 C 0 1 Y N N -9.529 -8.451 6.090 -1.800 -0.016 2.415 C18 7CN 20 7CN C19 C16 C 0 1 Y N N -9.155 -7.101 6.235 -2.693 0.887 1.868 C19 7CN 21 7CN BR1 BR1 BR 0 0 N N N -8.104 -4.635 5.271 -4.301 1.997 -0.202 BR1 7CN 22 7CN O23 O3 O 0 1 N N N -7.607 -10.409 2.339 -0.638 -3.503 0.237 O23 7CN 23 7CN H1 H1 H 0 1 N N N -12.793 -2.923 -1.389 6.445 2.766 -0.631 H1 7CN 24 7CN H2 H2 H 0 1 N N N -13.138 -4.107 -2.695 5.371 3.634 0.511 H2 7CN 25 7CN H3 H3 H 0 1 N N N -14.132 -6.264 1.370 4.501 -0.671 1.556 H3 7CN 26 7CN H4 H4 H 0 1 N N N -12.386 -9.719 3.229 1.320 -3.348 0.609 H4 7CN 27 7CN H5 H5 H 0 1 N N N -9.637 -10.119 4.724 -0.598 -1.750 2.068 H5 7CN 28 7CN H6 H6 H 0 1 N N N -8.029 -6.478 3.058 -2.892 -0.376 -1.255 H6 7CN 29 7CN H7 H7 H 0 1 N N N -10.413 -10.396 2.309 0.377 -1.825 -2.351 H7 7CN 30 7CN H8 H8 H 0 1 N N N -10.273 -7.662 0.094 1.833 0.241 -1.658 H8 7CN 31 7CN H9 H9 H 0 1 N N N -9.921 -6.052 -0.940 2.789 1.882 -1.997 H9 7CN 32 7CN H10 H10 H 0 1 N N N -10.393 -3.682 -2.445 4.385 3.887 -2.017 H10 7CN 33 7CN H11 H11 H 0 1 N N N -14.263 -8.111 3.003 3.272 -2.758 1.986 H11 7CN 34 7CN H12 H12 H 0 1 N N N -9.946 -8.994 6.925 -1.497 0.081 3.447 H12 7CN 35 7CN H13 H13 H 0 1 N N N -9.280 -6.602 7.185 -3.080 1.695 2.470 H13 7CN 36 # 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 7CN C09 C10 SING N N 1 7CN C09 C08 DOUB N N 2 7CN C10 C11 SING N N 3 7CN C08 N07 SING N N 4 7CN C11 N07 SING N N 5 7CN C11 O12 DOUB N N 6 7CN N07 C06 SING N N 7 7CN C06 C05 DOUB Y N 8 7CN C06 C13 SING Y N 9 7CN C05 C04 SING Y N 10 7CN O01 S02 DOUB N N 11 7CN C13 C14 DOUB Y N 12 7CN C04 N03 SING N N 13 7CN C04 C15 DOUB Y N 14 7CN N03 S02 SING N N 15 7CN S02 O23 DOUB N N 16 7CN S02 C16 SING N N 17 7CN C14 C15 SING Y N 18 7CN C16 C22 DOUB Y N 19 7CN C16 C17 SING Y N 20 7CN C22 C20 SING Y N 21 7CN C17 C18 DOUB Y N 22 7CN C20 BR1 SING N N 23 7CN C20 C19 DOUB Y N 24 7CN C18 C19 SING Y N 25 7CN C10 H1 SING N N 26 7CN C10 H2 SING N N 27 7CN C13 H3 SING N N 28 7CN C15 H4 SING N N 29 7CN C17 H5 SING N N 30 7CN C22 H6 SING N N 31 7CN N03 H7 SING N N 32 7CN C05 H8 SING N N 33 7CN C08 H9 SING N N 34 7CN C09 H10 SING N N 35 7CN C14 H11 SING N N 36 7CN C18 H12 SING N N 37 7CN C19 H13 SING N N 38 # 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 7CN SMILES ACDLabs 12.01 "C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O" 7CN InChI InChI 1.03 "InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2" 7CN InChIKey InChI 1.03 DJIRSBLLCJUATA-UHFFFAOYSA-N 7CN SMILES_CANONICAL CACTVS 3.385 "Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O" 7CN SMILES CACTVS 3.385 "Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O" 7CN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br" 7CN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)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 7CN "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide" 7CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-bromanyl-~{N}-[3-(2-oxidanylidene-3~{H}-pyrrol-1-yl)phenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CN "Create component" 2016-10-04 RCSB 7CN "Initial release" 2017-08-09 RCSB #