data_EA3 # _chem_comp.id EA3 _chem_comp.name "4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 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 2019-03-27 _chem_comp.pdbx_modified_date 2019-12-13 _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 392.921 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EA3 _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 6R6F _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 EA3 O13 O1 O 0 1 N N N -4.732 2.758 11.405 0.184 3.152 0.010 O13 EA3 1 EA3 C12 C1 C 0 1 N N N -4.023 2.610 12.443 1.049 2.299 0.070 C12 EA3 2 EA3 N14 N1 N 0 1 N N N -2.838 2.013 12.461 2.337 2.657 0.242 N14 EA3 3 EA3 C15 C2 C 0 1 N N N -2.166 1.548 11.170 2.695 4.073 0.357 C15 EA3 4 EA3 C16 C3 C 0 1 N N N -0.736 2.057 11.086 4.208 4.203 0.544 C16 EA3 5 EA3 O17 O2 O 0 1 N N N -0.651 3.438 11.137 4.875 3.738 -0.631 O17 EA3 6 EA3 C9 C4 C 0 1 Y N N -4.567 2.929 13.759 0.688 0.875 -0.040 C9 EA3 7 EA3 C10 C5 C 0 1 Y N N -4.903 1.882 14.665 1.678 -0.109 0.035 C10 EA3 8 EA3 C3 C6 C 0 1 Y N N -5.503 2.111 15.878 1.335 -1.438 -0.068 C3 EA3 9 EA3 S2 S1 S 0 1 N N N -5.942 0.747 16.942 2.586 -2.676 0.027 S2 EA3 10 EA3 O4 O3 O 0 1 N N N -7.455 0.720 16.902 2.367 -3.552 -1.070 O4 EA3 11 EA3 O5 O4 O 0 1 N N N -5.289 0.964 18.258 3.812 -1.991 0.242 O5 EA3 12 EA3 N1 N2 N 0 1 N N N -5.304 -0.567 16.210 2.297 -3.560 1.397 N1 EA3 13 EA3 C8 C7 C 0 1 Y N N -5.037 4.216 14.103 -0.654 0.497 -0.213 C8 EA3 14 EA3 C7 C8 C 0 1 Y N N -5.633 4.504 15.317 -0.981 -0.849 -0.315 C7 EA3 15 EA3 C6 C9 C 0 1 Y N N -5.926 3.419 16.186 0.009 -1.809 -0.245 C6 EA3 16 EA3 CL1 CL1 CL 0 0 N N N -6.774 3.816 17.646 -0.407 -3.489 -0.373 CL1 EA3 17 EA3 S18 S2 S 0 1 N N N -4.726 5.654 13.004 -1.915 1.725 -0.301 S18 EA3 18 EA3 C19 C10 C 0 1 N N N -2.916 5.740 12.881 -3.439 0.742 -0.334 C19 EA3 19 EA3 C24 C11 C 0 1 N N N -2.297 5.890 14.291 -4.626 1.651 -0.659 C24 EA3 20 EA3 C23 C12 C 0 1 N N N -1.944 7.328 14.639 -5.911 0.822 -0.687 C23 EA3 21 EA3 C22 C13 C 0 1 N N N -1.372 8.154 13.415 -6.128 0.171 0.681 C22 EA3 22 EA3 C21 C14 C 0 1 N N N -2.442 8.109 12.287 -4.941 -0.739 1.006 C21 EA3 23 EA3 C20 C15 C 0 1 N N N -2.487 6.698 11.759 -3.656 0.091 1.034 C20 EA3 24 EA3 H1 H1 H 0 1 N N N -2.376 1.865 13.336 3.027 1.977 0.290 H1 EA3 25 EA3 H2 H2 H 0 1 N N N -2.735 1.931 10.310 2.395 4.598 -0.550 H2 EA3 26 EA3 H3 H3 H 0 1 N N N -2.158 0.448 11.144 2.184 4.509 1.215 H3 EA3 27 EA3 H4 H4 H 0 1 N N N -0.296 1.713 10.138 4.464 5.248 0.718 H4 EA3 28 EA3 H5 H5 H 0 1 N N N -0.165 1.639 11.928 4.521 3.605 1.400 H5 EA3 29 EA3 H6 H6 H 0 1 N N N 0.260 3.702 11.081 5.839 3.792 -0.583 H6 EA3 30 EA3 H7 H7 H 0 1 N N N -4.676 0.864 14.385 2.711 0.174 0.172 H7 EA3 31 EA3 H8 H8 H 0 1 N N N -5.509 -1.383 16.751 2.550 -4.496 1.432 H8 EA3 32 EA3 H9 H9 H 0 1 N N N -5.700 -0.665 15.297 1.876 -3.142 2.164 H9 EA3 33 EA3 H10 H10 H 0 1 N N N -5.868 5.521 15.596 -2.011 -1.146 -0.449 H10 EA3 34 EA3 H11 H11 H 0 1 N N N -2.637 4.733 12.539 -3.355 -0.033 -1.096 H11 EA3 35 EA3 H12 H12 H 0 1 N N N -3.020 5.518 15.032 -4.709 2.426 0.103 H12 EA3 36 EA3 H13 H13 H 0 1 N N N -1.380 5.284 14.337 -4.471 2.115 -1.634 H13 EA3 37 EA3 H14 H14 H 0 1 N N N -1.186 7.317 15.436 -6.757 1.470 -0.919 H14 EA3 38 EA3 H15 H15 H 0 1 N N N -2.852 7.831 15.004 -5.828 0.047 -1.449 H15 EA3 39 EA3 H16 H16 H 0 1 N N N -0.433 7.702 13.062 -6.212 0.946 1.443 H16 EA3 40 EA3 H17 H17 H 0 1 N N N -1.187 9.195 13.717 -7.044 -0.420 0.661 H17 EA3 41 EA3 H18 H18 H 0 1 N N N -2.166 8.803 11.480 -5.096 -1.202 1.980 H18 EA3 42 EA3 H19 H19 H 0 1 N N N -3.426 8.390 12.691 -4.858 -1.513 0.244 H19 EA3 43 EA3 H20 H20 H 0 1 N N N -3.210 6.640 10.932 -2.810 -0.557 1.266 H20 EA3 44 EA3 H21 H21 H 0 1 N N N -1.489 6.412 11.395 -3.740 0.865 1.796 H21 EA3 45 # # 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 EA3 C16 O17 SING N N 1 EA3 C16 C15 SING N N 2 EA3 C15 N14 SING N N 3 EA3 O13 C12 DOUB N N 4 EA3 C20 C21 SING N N 5 EA3 C20 C19 SING N N 6 EA3 C21 C22 SING N N 7 EA3 C12 N14 SING N N 8 EA3 C12 C9 SING N N 9 EA3 C19 S18 SING N N 10 EA3 C19 C24 SING N N 11 EA3 S18 C8 SING N N 12 EA3 C22 C23 SING N N 13 EA3 C9 C8 DOUB Y N 14 EA3 C9 C10 SING Y N 15 EA3 C8 C7 SING Y N 16 EA3 C24 C23 SING N N 17 EA3 C10 C3 DOUB Y N 18 EA3 C7 C6 DOUB Y N 19 EA3 C3 C6 SING Y N 20 EA3 C3 S2 SING N N 21 EA3 C6 CL1 SING N N 22 EA3 N1 S2 SING N N 23 EA3 O4 S2 DOUB N N 24 EA3 S2 O5 DOUB N N 25 EA3 N14 H1 SING N N 26 EA3 C15 H2 SING N N 27 EA3 C15 H3 SING N N 28 EA3 C16 H4 SING N N 29 EA3 C16 H5 SING N N 30 EA3 O17 H6 SING N N 31 EA3 C10 H7 SING N N 32 EA3 N1 H8 SING N N 33 EA3 N1 H9 SING N N 34 EA3 C7 H10 SING N N 35 EA3 C19 H11 SING N N 36 EA3 C24 H12 SING N N 37 EA3 C24 H13 SING N N 38 EA3 C23 H14 SING N N 39 EA3 C23 H15 SING N N 40 EA3 C22 H16 SING N N 41 EA3 C22 H17 SING N N 42 EA3 C21 H18 SING N N 43 EA3 C21 H19 SING N N 44 EA3 C20 H20 SING N N 45 EA3 C20 H21 SING N N 46 # # 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 EA3 InChI InChI 1.03 "InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)" EA3 InChIKey InChI 1.03 PSEDAEWMXCWYRT-UHFFFAOYSA-N EA3 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl" EA3 SMILES CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl" EA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO" EA3 SMILES "OpenEye OEToolkits" 2.0.7 "c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO" # _pdbx_chem_comp_identifier.comp_id EA3 _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-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-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 EA3 "Create component" 2019-03-27 RCSB EA3 "Other modification" 2019-03-27 RCSB EA3 "Initial release" 2019-12-18 RCSB ##