data_ENN # _chem_comp.id ENN _chem_comp.name "~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl2 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 2018-04-02 _chem_comp.pdbx_modified_date 2019-03-08 _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 325.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENN _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 6G5U _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 ENN C5 C1 C 0 1 Y N N 20.471 1.268 -16.398 -0.228 -0.338 -0.027 C5 ENN 1 ENN C4 C2 C 0 1 Y N N 19.942 0.141 -17.021 0.354 0.931 -0.005 C4 ENN 2 ENN C6 C3 C 0 1 Y N N 20.746 2.398 -17.081 -1.600 -0.465 -0.042 C6 ENN 3 ENN C2 C4 C 0 1 Y N N 20.077 1.325 -19.116 -1.835 1.926 -0.003 C2 ENN 4 ENN O14 O1 O 0 1 N N N 18.875 -0.817 -15.155 2.327 2.180 0.025 O14 ENN 5 ENN C13 C5 C 0 1 N N N 19.599 -1.008 -16.157 1.824 1.074 0.005 C13 ENN 6 ENN N15 N1 N 0 1 N N N 19.998 -2.222 -16.484 2.607 -0.023 -0.007 N15 ENN 7 ENN C16 C6 C 0 1 N N N 19.665 -3.348 -15.590 4.065 0.119 0.004 C16 ENN 8 ENN C17 C7 C 0 1 N N N 20.063 -4.658 -16.220 4.712 -1.268 -0.014 C17 ENN 9 ENN C18 C8 C 0 1 N N N 18.877 -5.215 -16.992 6.235 -1.120 -0.003 C18 ENN 10 ENN C19 C9 C 0 1 N N N 17.859 -5.852 -16.050 6.882 -2.507 -0.020 C19 ENN 11 ENN C3 C10 C 0 1 Y N N 19.785 0.176 -18.387 -0.461 2.066 0.007 C3 ENN 12 ENN CL1 CL1 CL 0 0 N N N 19.152 -1.188 -19.318 0.251 3.649 0.042 CL1 ENN 13 ENN C1 C11 C 0 1 Y N N 20.573 2.434 -18.476 -2.404 0.664 -0.031 C1 ENN 14 ENN CL2 CL2 CL 0 0 N N N 20.919 3.879 -19.374 -4.132 0.495 -0.044 CL2 ENN 15 ENN S7 S1 S 0 1 N N N 21.373 3.807 -16.118 -2.335 -2.066 -0.077 S7 ENN 16 ENN O9 O2 O 0 1 N N N 22.582 4.275 -16.826 -3.313 -2.037 -1.108 O9 ENN 17 ENN O10 O3 O 0 1 N N N 20.325 4.833 -16.078 -1.264 -3.000 -0.048 O10 ENN 18 ENN N8 N2 N 0 1 N N N 21.798 3.520 -14.543 -3.160 -2.258 1.346 N8 ENN 19 ENN H1 H1 H 0 1 N N N 20.667 1.237 -15.336 0.397 -1.219 -0.037 H1 ENN 20 ENN H2 H2 H 0 1 N N N 19.914 1.344 -20.183 -2.467 2.802 0.006 H2 ENN 21 ENN H3 H3 H 0 1 N N N 20.518 -2.377 -17.324 2.206 -0.905 -0.022 H3 ENN 22 ENN H4 H4 H 0 1 N N N 20.203 -3.226 -14.638 4.382 0.678 -0.877 H4 ENN 23 ENN H5 H5 H 0 1 N N N 18.581 -3.352 -15.401 4.372 0.652 0.903 H5 ENN 24 ENN H6 H6 H 0 1 N N N 20.360 -5.370 -15.436 4.395 -1.828 0.866 H6 ENN 25 ENN H7 H7 H 0 1 N N N 20.907 -4.496 -16.907 4.405 -1.801 -0.914 H7 ENN 26 ENN H8 H8 H 0 1 N N N 18.392 -4.397 -17.545 6.552 -0.561 -0.883 H8 ENN 27 ENN H9 H9 H 0 1 N N N 19.235 -5.976 -17.701 6.542 -0.587 0.897 H9 ENN 28 ENN H10 H10 H 0 1 N N N 17.014 -6.245 -16.634 6.565 -3.066 0.860 H10 ENN 29 ENN H11 H11 H 0 1 N N N 18.336 -6.674 -15.496 6.575 -3.040 -0.920 H11 ENN 30 ENN H12 H12 H 0 1 N N N 17.493 -5.096 -15.340 7.967 -2.402 -0.013 H12 ENN 31 ENN H13 H13 H 0 1 N N N 22.125 4.368 -14.126 -3.165 -1.545 2.003 H13 ENN 32 ENN H14 H14 H 0 1 N N N 21.002 3.186 -14.039 -3.639 -3.083 1.521 H14 ENN 33 # # 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 ENN CL2 C1 SING N N 1 ENN CL1 C3 SING N N 2 ENN C2 C1 DOUB Y N 3 ENN C2 C3 SING Y N 4 ENN C1 C6 SING Y N 5 ENN C3 C4 DOUB Y N 6 ENN C6 C5 DOUB Y N 7 ENN C6 S7 SING N N 8 ENN C4 C5 SING Y N 9 ENN C4 C13 SING N N 10 ENN C18 C17 SING N N 11 ENN C18 C19 SING N N 12 ENN O9 S7 DOUB N N 13 ENN N15 C13 SING N N 14 ENN N15 C16 SING N N 15 ENN C17 C16 SING N N 16 ENN C13 O14 DOUB N N 17 ENN S7 O10 DOUB N N 18 ENN S7 N8 SING N N 19 ENN C5 H1 SING N N 20 ENN C2 H2 SING N N 21 ENN N15 H3 SING N N 22 ENN C16 H4 SING N N 23 ENN C16 H5 SING N N 24 ENN C17 H6 SING N N 25 ENN C17 H7 SING N N 26 ENN C18 H8 SING N N 27 ENN C18 H9 SING N N 28 ENN C19 H10 SING N N 29 ENN C19 H11 SING N N 30 ENN C19 H12 SING N N 31 ENN N8 H13 SING N N 32 ENN N8 H14 SING N N 33 # # 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 ENN InChI InChI 1.03 "InChI=1S/C11H14Cl2N2O3S/c1-2-3-4-15-11(16)7-5-10(19(14,17)18)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)(H2,14,17,18)" ENN InChIKey InChI 1.03 KRIUYRKSVUBELV-UHFFFAOYSA-N ENN SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O" ENN SMILES CACTVS 3.385 "CCCCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O" ENN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N" ENN SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id ENN _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 "~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-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 ENN "Create component" 2018-04-02 EBI ENN "Initial release" 2019-03-13 RCSB ##