data_J8N # _chem_comp.id J8N _chem_comp.name "4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 Cl N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-11 _chem_comp.pdbx_modified_date 2020-02-21 _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 400.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J8N _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 6QN5 _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 J8N C5 C1 C 0 1 Y N N -27.876 -4.335 -1.986 0.081 -1.920 0.033 C5 J8N 1 J8N C6 C2 C 0 1 Y N N -28.049 -3.191 -2.862 1.398 -1.484 -0.013 C6 J8N 2 J8N C7 C3 C 0 1 Y N N -28.858 -2.080 -2.574 1.685 -0.134 -0.069 C7 J8N 3 J8N C8 C4 C 0 1 Y N N -29.494 -2.025 -1.363 0.653 0.797 -0.080 C8 J8N 4 J8N C9 C5 C 0 1 Y N N -29.304 -3.171 -0.417 -0.680 0.357 -0.034 C9 J8N 5 J8N C10 C6 C 0 1 Y N N -28.501 -4.259 -0.783 -0.954 -1.012 0.023 C10 J8N 6 J8N C13 C7 C 0 1 Y N N -31.869 -1.061 -0.369 2.773 2.560 -0.028 C13 J8N 7 J8N C14 C8 C 0 1 Y N N -32.223 -0.628 0.924 3.385 2.541 1.219 C14 J8N 8 J8N N1 N1 N 0 1 N N N -26.940 -6.708 -1.262 0.262 -4.307 -1.325 N1 J8N 9 J8N C15 C9 C 0 1 Y N N -33.442 -1.024 1.551 4.762 2.574 1.312 C15 J8N 10 J8N O3 O1 O 0 1 N N N -25.555 -4.893 -2.402 0.557 -4.184 1.122 O3 J8N 11 J8N O20 O2 O 0 1 N N N -29.519 -2.412 1.812 -1.541 2.524 -0.093 O20 J8N 12 J8N C19 C10 C 0 1 N N N -29.881 -3.257 0.957 -1.783 1.334 -0.044 C19 J8N 13 J8N N21 N2 N 0 1 N N N -30.708 -4.246 1.264 -3.061 0.907 0.001 N21 J8N 14 J8N C22 C11 C 0 1 N N N -31.264 -4.380 2.629 -4.158 1.878 -0.010 C22 J8N 15 J8N C23 C12 C 0 1 N N N -30.277 -5.008 3.611 -5.496 1.138 0.047 C23 J8N 16 J8N C24 C13 C 0 1 N N N -28.876 -4.349 3.713 -6.641 2.152 0.037 C24 J8N 17 J8N O25 O3 O 0 1 N N N -28.793 -3.080 4.457 -7.890 1.460 0.090 O25 J8N 18 J8N S2 S1 S 0 1 N N N -26.850 -5.551 -2.354 -0.268 -3.646 0.098 S2 J8N 19 J8N O4 O4 O 0 1 N N N -27.130 -6.122 -3.673 -1.684 -3.770 0.095 O4 J8N 20 J8N CL1 CL1 CL 0 0 N N N -27.202 -3.127 -4.402 2.691 -2.641 0.000 CL1 J8N 21 J8N S12 S2 S 0 1 N N N -30.398 -0.604 -1.077 1.016 2.520 -0.151 S12 J8N 22 J8N C18 C14 C 0 1 Y N N -32.766 -1.886 -1.073 3.550 2.617 -1.179 C18 J8N 23 J8N C17 C15 C 0 1 Y N N -33.978 -2.294 -0.448 4.927 2.654 -1.079 C17 J8N 24 J8N C16 C16 C 0 1 Y N N -34.323 -1.859 0.854 5.532 2.625 0.164 C16 J8N 25 J8N H1 H1 H 0 1 N N N -28.976 -1.284 -3.294 2.712 0.198 -0.105 H1 J8N 26 J8N H2 H2 H 0 1 N N N -28.374 -5.069 -0.080 -1.977 -1.358 0.059 H2 J8N 27 J8N H3 H3 H 0 1 N N N -31.549 0.025 1.458 2.783 2.501 2.116 H3 J8N 28 J8N H4 H4 H 0 1 N N N -26.750 -6.328 -0.357 0.160 -5.258 -1.486 H4 J8N 29 J8N H5 H5 H 0 1 N N N -27.858 -7.104 -1.271 0.675 -3.743 -1.998 H5 J8N 30 J8N H6 H6 H 0 1 N N N -33.681 -0.685 2.548 5.238 2.559 2.281 H6 J8N 31 J8N H7 H7 H 0 1 N N N -30.960 -4.912 0.562 -3.254 -0.042 0.039 H7 J8N 32 J8N H8 H8 H 0 1 N N N -31.538 -3.380 2.997 -4.069 2.536 0.855 H8 J8N 33 J8N H9 H9 H 0 1 N N N -32.163 -5.012 2.582 -4.110 2.471 -0.923 H9 J8N 34 J8N H10 H10 H 0 1 N N N -30.735 -4.973 4.611 -5.584 0.480 -0.817 H10 J8N 35 J8N H11 H11 H 0 1 N N N -30.131 -6.056 3.311 -5.544 0.545 0.961 H11 J8N 36 J8N H12 H12 H 0 1 N N N -28.205 -5.068 4.205 -6.552 2.809 0.902 H12 J8N 37 J8N H13 H13 H 0 1 N N N -28.522 -4.159 2.689 -6.593 2.745 -0.876 H13 J8N 38 J8N H14 H14 H 0 1 N N N -29.000 -2.358 3.876 -8.663 2.042 0.087 H14 J8N 39 J8N H15 H15 H 0 1 N N N -32.537 -2.207 -2.078 3.078 2.639 -2.149 H15 J8N 40 J8N H16 H16 H 0 1 N N N -34.650 -2.951 -0.980 5.531 2.699 -1.972 H16 J8N 41 J8N H17 H17 H 0 1 N N N -35.255 -2.168 1.304 6.609 2.655 0.240 H17 J8N 42 # # 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 J8N CL1 C6 SING N N 1 J8N O4 S2 DOUB N N 2 J8N C6 C7 DOUB Y N 3 J8N C6 C5 SING Y N 4 J8N C7 C8 SING Y N 5 J8N O3 S2 DOUB N N 6 J8N S2 C5 SING N N 7 J8N S2 N1 SING N N 8 J8N C5 C10 DOUB Y N 9 J8N C8 S12 SING N N 10 J8N C8 C9 DOUB Y N 11 J8N S12 C13 SING N N 12 J8N C18 C17 DOUB Y N 13 J8N C18 C13 SING Y N 14 J8N C10 C9 SING Y N 15 J8N C17 C16 SING Y N 16 J8N C9 C19 SING N N 17 J8N C13 C14 DOUB Y N 18 J8N C16 C15 DOUB Y N 19 J8N C14 C15 SING Y N 20 J8N C19 N21 SING N N 21 J8N C19 O20 DOUB N N 22 J8N N21 C22 SING N N 23 J8N C22 C23 SING N N 24 J8N C23 C24 SING N N 25 J8N C24 O25 SING N N 26 J8N C7 H1 SING N N 27 J8N C10 H2 SING N N 28 J8N C14 H3 SING N N 29 J8N N1 H4 SING N N 30 J8N N1 H5 SING N N 31 J8N C15 H6 SING N N 32 J8N N21 H7 SING N N 33 J8N C22 H8 SING N N 34 J8N C22 H9 SING N N 35 J8N C23 H10 SING N N 36 J8N C23 H11 SING N N 37 J8N C24 H12 SING N N 38 J8N C24 H13 SING N N 39 J8N O25 H14 SING N N 40 J8N C18 H15 SING N N 41 J8N C17 H16 SING N N 42 J8N C16 H17 SING N N 43 # # 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 J8N InChI InChI 1.03 "InChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)" J8N InChIKey InChI 1.03 BMTAXVGCZUSPJX-UHFFFAOYSA-N J8N SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl" J8N SMILES CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl" J8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl" J8N SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl" # _pdbx_chem_comp_identifier.comp_id J8N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-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 J8N "Create component" 2019-02-11 RCSB J8N "Initial release" 2020-02-26 RCSB ##