data_JTW # _chem_comp.id JTW _chem_comp.name "4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2020-04-03 _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 418.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTW _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 6R6J _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 JTW C12 C1 C 0 1 N N N -3.844 2.359 12.286 1.165 -1.268 0.610 C12 JTW 1 JTW C21 C2 C 0 1 Y N N -2.608 4.923 11.953 2.805 1.454 -0.233 C21 JTW 2 JTW C22 C3 C 0 1 Y N N -1.399 4.582 12.582 2.585 2.152 -1.405 C22 JTW 3 JTW C23 C4 C 0 1 Y N N -0.328 4.078 11.838 3.439 1.986 -2.480 C23 JTW 4 JTW C5 C5 C 0 1 Y N N -5.410 2.100 15.654 -2.313 -0.032 -0.078 C5 JTW 5 JTW C6 C6 C 0 1 Y N N -5.639 3.428 15.974 -2.165 1.327 0.146 C6 JTW 6 JTW C8 C7 C 0 1 Y N N -4.636 4.161 13.959 0.151 1.007 0.665 C8 JTW 7 JTW C9 C8 C 0 1 Y N N -4.393 2.815 13.588 0.005 -0.365 0.452 C9 JTW 8 JTW C10 C9 C 0 1 Y N N -4.826 1.798 14.425 -1.236 -0.879 0.073 C10 JTW 9 JTW O20 O1 O 0 1 N N N -5.151 5.993 12.018 2.208 0.829 2.174 O20 JTW 10 JTW S18 S1 S 0 1 N N N -4.009 5.497 12.921 1.716 1.666 1.136 S18 JTW 11 JTW O19 O2 O 0 1 N N N -3.705 6.618 13.904 1.532 3.067 1.289 O19 JTW 12 JTW C25 C10 C 0 1 Y N N -2.757 4.706 10.575 3.875 0.585 -0.136 C25 JTW 13 JTW C26 C11 C 0 1 Y N N -1.687 4.210 9.822 4.726 0.414 -1.212 C26 JTW 14 JTW C24 C12 C 0 1 Y N N -0.473 3.890 10.454 4.512 1.120 -2.381 C24 JTW 15 JTW C7 C13 C 0 1 Y N N -5.225 4.471 15.168 -0.935 1.844 0.516 C7 JTW 16 JTW CL1 CL1 CL 0 0 N N N -6.427 3.834 17.453 -3.527 2.388 -0.040 CL1 JTW 17 JTW S2 S2 S 0 1 N N N -5.895 0.729 16.686 -3.883 -0.679 -0.549 S2 JTW 18 JTW O3 O3 O 0 1 N N N -5.383 0.881 18.128 -4.352 0.139 -1.611 O3 JTW 19 JTW O4 O4 O 0 1 N N N -7.400 0.669 16.713 -3.717 -2.086 -0.666 O4 JTW 20 JTW N1 N1 N 0 1 N N N -5.227 -0.678 16.054 -4.916 -0.435 0.722 N1 JTW 21 JTW O13 O5 O 0 1 N N N -4.554 2.677 11.315 2.268 -0.807 0.830 O13 JTW 22 JTW N14 N2 N 0 1 N N N -2.774 1.558 12.108 0.998 -2.602 0.517 N14 JTW 23 JTW C15 C14 C 0 1 N N N -2.389 1.073 10.795 2.148 -3.496 0.673 C15 JTW 24 JTW C16 C15 C 0 1 N N N -3.034 -0.298 10.496 1.689 -4.948 0.523 C16 JTW 25 JTW O17 O6 O 0 1 N N N -3.881 -0.924 11.467 1.220 -5.164 -0.810 O17 JTW 26 JTW H1 H1 H 0 1 N N N -1.296 4.710 13.649 1.746 2.828 -1.482 H1 JTW 27 JTW H2 H2 H 0 1 N N N 0.605 3.835 12.325 3.267 2.531 -3.396 H2 JTW 28 JTW H3 H3 H 0 1 N N N -4.710 0.767 14.123 -1.353 -1.939 -0.101 H3 JTW 29 JTW H4 H4 H 0 1 N N N -3.700 4.922 10.094 4.047 0.039 0.780 H4 JTW 30 JTW H5 H5 H 0 1 N N N -1.794 4.073 8.756 5.565 -0.262 -1.135 H5 JTW 31 JTW H6 H6 H 0 1 N N N 0.350 3.499 9.874 5.177 0.987 -3.222 H6 JTW 32 JTW H7 H7 H 0 1 N N N -5.358 5.498 15.475 -0.823 2.906 0.680 H7 JTW 33 JTW H8 H8 H 0 1 N N N -5.490 -1.457 16.623 -4.597 -0.001 1.529 H8 JTW 34 JTW H9 H9 H 0 1 N N N -5.563 -0.817 15.122 -5.839 -0.725 0.659 H9 JTW 35 JTW H10 H10 H 0 1 N N N -2.230 1.290 12.903 0.117 -2.970 0.345 H10 JTW 36 JTW H11 H11 H 0 1 N N N -1.294 0.971 10.757 2.891 -3.269 -0.091 H11 JTW 37 JTW H12 H12 H 0 1 N N N -2.716 1.797 10.035 2.587 -3.354 1.661 H12 JTW 38 JTW H13 H13 H 0 1 N N N -3.637 -0.172 9.585 2.525 -5.616 0.727 H13 JTW 39 JTW H14 H14 H 0 1 N N N -2.210 -0.999 10.296 0.882 -5.149 1.228 H14 JTW 40 JTW H15 H15 H 0 1 N N N -4.193 -1.755 11.127 0.913 -6.065 -0.978 H15 JTW 41 # # 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 JTW C26 C24 DOUB Y N 1 JTW C26 C25 SING Y N 2 JTW C24 C23 SING Y N 3 JTW C16 C15 SING N N 4 JTW C16 O17 SING N N 5 JTW C25 C21 DOUB Y N 6 JTW C15 N14 SING N N 7 JTW O13 C12 DOUB N N 8 JTW C23 C22 DOUB Y N 9 JTW C21 C22 SING Y N 10 JTW C21 S18 SING N N 11 JTW O20 S18 DOUB N N 12 JTW N14 C12 SING N N 13 JTW C12 C9 SING N N 14 JTW S18 O19 DOUB N N 15 JTW S18 C8 SING N N 16 JTW C9 C8 DOUB Y N 17 JTW C9 C10 SING Y N 18 JTW C8 C7 SING Y N 19 JTW C10 C5 DOUB Y N 20 JTW C7 C6 DOUB Y N 21 JTW C5 C6 SING Y N 22 JTW C5 S2 SING N N 23 JTW C6 CL1 SING N N 24 JTW N1 S2 SING N N 25 JTW S2 O4 DOUB N N 26 JTW S2 O3 DOUB N N 27 JTW C22 H1 SING N N 28 JTW C23 H2 SING N N 29 JTW C10 H3 SING N N 30 JTW C25 H4 SING N N 31 JTW C26 H5 SING N N 32 JTW C24 H6 SING N N 33 JTW C7 H7 SING N N 34 JTW N1 H8 SING N N 35 JTW N1 H9 SING N N 36 JTW N14 H10 SING N N 37 JTW C15 H11 SING N N 38 JTW C15 H12 SING N N 39 JTW C16 H13 SING N N 40 JTW C16 H14 SING N N 41 JTW O17 H15 SING N N 42 # # 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 JTW InChI InChI 1.03 "InChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)" JTW InChIKey InChI 1.03 KLUHDZWPAPUVIW-UHFFFAOYSA-N JTW SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2" JTW SMILES CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2" JTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl" JTW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl" # _pdbx_chem_comp_identifier.comp_id JTW _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}-(2-hydroxyethyl)-2-(phenylsulfonyl)-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 JTW "Create component" 2019-03-27 RCSB JTW "Initial release" 2020-04-08 RCSB ##