data_7CG # _chem_comp.id 7CG _chem_comp.name "2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Br2 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 474.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CG _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 5TI3 _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 7CG C10 C1 C 0 1 Y N N 45.820 37.650 74.664 2.270 -0.619 -0.452 C10 7CG 1 7CG C13 C2 C 0 1 Y N N 48.726 36.615 77.470 -2.291 0.570 -0.608 C13 7CG 2 7CG C17 C3 C 0 1 N N N 48.683 39.891 80.228 -5.804 0.107 1.939 C17 7CG 3 7CG C21 C4 C 0 1 Y N N 50.951 37.314 76.818 -2.941 -1.564 -1.504 C21 7CG 4 7CG C22 C5 C 0 1 Y N N 50.969 36.307 75.835 -1.926 -1.482 -2.439 C22 7CG 5 7CG O01 O1 O 0 1 N N N 45.741 36.390 77.303 1.785 2.852 -1.591 O01 7CG 6 7CG S02 S1 S 0 1 N N N 46.101 35.385 76.092 1.208 1.559 -1.709 S02 7CG 7 7CG C03 C6 C 0 1 Y N N 46.202 36.314 74.584 1.737 0.647 -0.297 C03 7CG 8 7CG C04 C7 C 0 1 Y N N 46.663 35.832 73.325 1.619 1.198 0.967 C04 7CG 9 7CG BR1 BR1 BR 0 0 N N N 47.233 34.094 73.034 0.890 2.930 1.179 BR1 7CG 10 7CG C06 C8 C 0 1 Y N N 46.716 36.648 72.178 2.035 0.482 2.075 C06 7CG 11 7CG C07 C9 C 0 1 Y N N 46.306 37.974 72.273 2.568 -0.784 1.920 C07 7CG 12 7CG C08 C10 C 0 1 Y N N 45.868 38.431 73.519 2.686 -1.335 0.657 C08 7CG 13 7CG BR2 BR2 BR 0 0 N N N 45.316 40.151 73.715 3.414 -3.067 0.445 BR2 7CG 14 7CG N11 N1 N 0 1 N N N 47.678 34.741 76.327 -0.430 1.763 -1.574 N11 7CG 15 7CG C12 C11 C 0 1 Y N N 48.729 35.587 76.510 -1.273 0.650 -1.548 C12 7CG 16 7CG C14 C12 C 0 1 Y N N 49.812 37.485 77.649 -3.126 -0.538 -0.586 C14 7CG 17 7CG N15 N2 N 0 1 N N N 49.700 38.443 78.632 -4.153 -0.622 0.361 N15 7CG 18 7CG C16 C13 C 0 1 N N N 48.482 38.622 79.370 -4.359 0.344 1.446 C16 7CG 19 7CG C18 C14 C 0 1 N N N 50.198 40.179 80.147 -6.036 -1.368 1.540 C18 7CG 20 7CG C19 C15 C 0 1 N N N 50.661 39.299 79.060 -5.077 -1.597 0.392 C19 7CG 21 7CG O20 O2 O 0 1 N N N 51.828 39.374 78.619 -5.134 -2.526 -0.386 O20 7CG 22 7CG C23 C16 C 0 1 Y N N 49.853 35.447 75.681 -1.093 -0.380 -2.464 C23 7CG 23 7CG O24 O3 O 0 1 N N N 45.034 34.186 76.008 1.416 0.714 -2.833 O24 7CG 24 7CG H101 H1 H 0 0 N N N 45.492 38.072 75.602 2.358 -1.051 -1.438 H101 7CG 25 7CG H131 H2 H 0 0 N N N 47.853 36.740 78.094 -2.430 1.367 0.107 H131 7CG 26 7CG H171 H3 H 0 0 N N N 48.105 40.733 79.818 -5.874 0.235 3.019 H171 7CG 27 7CG H172 H4 H 0 0 N N N 48.377 39.709 81.269 -6.504 0.765 1.424 H172 7CG 28 7CG H211 H5 H 0 0 N N N 51.808 37.960 76.941 -3.590 -2.426 -1.487 H211 7CG 29 7CG H221 H6 H 0 0 N N N 51.833 36.190 75.198 -1.785 -2.281 -3.152 H221 7CG 30 7CG H061 H8 H 0 0 N N N 47.070 36.250 71.238 1.943 0.912 3.061 H061 7CG 31 7CG H071 H9 H 0 0 N N N 46.326 38.628 71.414 2.892 -1.343 2.785 H071 7CG 32 7CG H161 H11 H 0 0 N N N 48.295 37.751 80.015 -4.250 1.361 1.072 H161 7CG 33 7CG H162 H12 H 0 0 N N N 47.635 38.757 78.681 -3.650 0.160 2.254 H162 7CG 34 7CG H182 H13 H 0 0 N N N 50.384 41.235 79.903 -5.799 -2.031 2.373 H182 7CG 35 7CG H181 H14 H 0 0 N N N 50.697 39.928 81.095 -7.065 -1.518 1.213 H181 7CG 36 7CG H231 H15 H 0 0 N N N 49.868 34.679 74.921 -0.302 -0.319 -3.196 H231 7CG 37 7CG H111 H17 H 0 0 N N N 47.634 34.153 77.135 -0.804 2.656 -1.513 H111 7CG 38 # 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 7CG C10 C03 DOUB Y N 1 7CG C10 C08 SING Y N 2 7CG C13 C12 DOUB Y N 3 7CG C13 C14 SING Y N 4 7CG C17 C16 SING N N 5 7CG C17 C18 SING N N 6 7CG C21 C22 SING Y N 7 7CG C21 C14 DOUB Y N 8 7CG C22 C23 DOUB Y N 9 7CG O01 S02 DOUB N N 10 7CG S02 C03 SING N N 11 7CG S02 N11 SING N N 12 7CG S02 O24 DOUB N N 13 7CG C03 C04 SING Y N 14 7CG C04 BR1 SING N N 15 7CG C04 C06 DOUB Y N 16 7CG C06 C07 SING Y N 17 7CG C07 C08 DOUB Y N 18 7CG C08 BR2 SING N N 19 7CG N11 C12 SING N N 20 7CG C12 C23 SING Y N 21 7CG C14 N15 SING N N 22 7CG N15 C16 SING N N 23 7CG N15 C19 SING N N 24 7CG C18 C19 SING N N 25 7CG C19 O20 DOUB N N 26 7CG C10 H101 SING N N 27 7CG C13 H131 SING N N 28 7CG C17 H171 SING N N 29 7CG C17 H172 SING N N 30 7CG C21 H211 SING N N 31 7CG C22 H221 SING N N 32 7CG C06 H061 SING N N 33 7CG C07 H071 SING N N 34 7CG N11 H111 SING N N 35 7CG C16 H161 SING N N 36 7CG C16 H162 SING N N 37 7CG C18 H182 SING N N 38 7CG C18 H181 SING N N 39 7CG C23 H231 SING N N 40 # 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 7CG SMILES ACDLabs 12.01 "c3c(S(=O)(Nc1cc(ccc1)N2CCCC2=O)=O)c(Br)ccc3Br" 7CG InChI InChI 1.03 "InChI=1S/C16H14Br2N2O3S/c17-11-6-7-14(18)15(9-11)24(22,23)19-12-3-1-4-13(10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2" 7CG InChIKey InChI 1.03 NRKBTDDDQRBZAM-UHFFFAOYSA-N 7CG SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O" 7CG SMILES CACTVS 3.385 "Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O" 7CG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cc(ccc3Br)Br" 7CG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cc(ccc3Br)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 7CG "SYSTEMATIC NAME" ACDLabs 12.01 "2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide" 7CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,5-bis(bromanyl)-~{N}-[3-(2-oxidanylidenepyrrolidin-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 7CG "Create component" 2016-10-04 RCSB 7CG "Initial release" 2017-08-09 RCSB #