data_A1JFM # _chem_comp.id A1JFM _chem_comp.name "2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-(2-sulfamoylethyl)ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 Cl N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-06-04 _chem_comp.pdbx_modified_date 2026-06-12 _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 463.934 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1JFM _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 9RFO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1JFM C2 C1 C 0 1 N N N N N N 0.055 7.760 13.047 2.825 -0.502 1.448 C2 A1JFM 1 A1JFM C3 C2 C 0 1 Y N N N N N -0.606 9.092 13.178 4.065 -0.950 0.782 C3 A1JFM 2 A1JFM C4 C3 C 0 1 Y N N N N N -0.097 10.144 13.947 5.060 -1.600 1.516 C4 A1JFM 3 A1JFM C5 C4 C 0 1 Y N N N N N -0.670 11.403 13.883 6.215 -2.016 0.889 C5 A1JFM 4 A1JFM C6 C5 C 0 1 Y N N N N N -1.756 11.606 13.051 6.390 -1.790 -0.466 C6 A1JFM 5 A1JFM C8 C6 C 0 1 Y N N N N N -2.281 10.580 12.288 5.407 -1.146 -1.200 C8 A1JFM 6 A1JFM C9 C7 C 0 1 Y N N N N N -1.706 9.327 12.355 4.245 -0.730 -0.585 C9 A1JFM 7 A1JFM O1 O1 O 0 1 N N N N N N 1.257 7.658 12.819 2.709 -0.612 2.652 O1 A1JFM 8 A1JFM CL7 CL1 CL 0 0 N N N N N N -2.390 13.212 12.855 7.847 -2.317 -1.249 CL7 A1JFM 9 A1JFM N10 N1 N 0 1 Y N N N N N -0.786 6.606 13.122 1.825 0.033 0.720 N10 A1JFM 10 A1JFM C11 C8 C 0 1 Y N N N N N -0.717 5.410 12.353 0.841 -0.682 0.081 C11 A1JFM 11 A1JFM C12 C9 C 0 1 N N N N N N 0.482 5.024 11.549 0.719 -2.184 0.089 C12 A1JFM 12 A1JFM C13 C10 C 0 1 Y N N N N N -1.857 4.683 12.572 0.007 0.155 -0.551 C13 A1JFM 13 A1JFM C14 C11 C 0 1 N N N N N N -2.277 3.433 11.829 -1.201 -0.231 -1.366 C14 A1JFM 14 A1JFM C15 C12 C 0 1 N N N N N N -3.538 2.761 12.345 -2.413 -0.289 -0.472 C15 A1JFM 15 A1JFM N16 N2 N 0 1 N N N N N N -3.367 1.983 13.409 -3.615 -0.617 -0.986 N16 A1JFM 16 A1JFM C17 C13 C 0 1 N N N N N N -4.450 1.264 14.086 -4.793 -0.672 -0.117 C17 A1JFM 17 A1JFM C18 C14 C 0 1 N N N N N N -4.394 1.667 15.563 -6.018 -1.065 -0.944 C18 A1JFM 18 A1JFM S19 S1 S 0 1 N N N N N N -5.581 0.847 16.585 -7.477 -1.134 0.132 S19 A1JFM 19 A1JFM O20 O2 O 0 1 N N N N N N -6.893 1.276 16.178 -7.828 0.168 0.581 O20 A1JFM 20 A1JFM N21 N3 N 0 1 N N N N N N -5.486 -0.688 16.273 -8.716 -1.565 -0.879 N21 A1JFM 21 A1JFM O22 O3 O 0 1 N N N N N N -5.204 1.031 17.961 -7.374 -2.220 1.042 O22 A1JFM 22 A1JFM O23 O4 O 0 1 N N N N N N -4.626 2.903 11.789 -2.306 -0.040 0.711 O23 A1JFM 23 A1JFM C24 C15 C 0 1 Y N N N N N -2.673 5.402 13.529 0.488 1.518 -0.301 C24 A1JFM 24 A1JFM C25 C16 C 0 1 Y N N N N N -3.905 5.130 14.145 0.047 2.785 -0.685 C25 A1JFM 25 A1JFM C26 C17 C 0 1 Y N N N N N -4.411 6.027 15.077 0.743 3.905 -0.271 C26 A1JFM 26 A1JFM O27 O5 O 0 1 N N N N N N -5.632 5.922 15.702 0.319 5.142 -0.643 O27 A1JFM 27 A1JFM C28 C18 C 0 1 N N N N N N -6.438 4.779 15.427 1.084 6.256 -0.180 C28 A1JFM 28 A1JFM C29 C19 C 0 1 Y N N N N N -3.712 7.189 15.405 1.877 3.771 0.525 C29 A1JFM 29 A1JFM C30 C20 C 0 1 Y N N N N N -2.492 7.473 14.797 2.320 2.524 0.910 C30 A1JFM 30 A1JFM C31 C21 C 0 1 Y N N N N N -1.987 6.580 13.864 1.630 1.387 0.508 C31 A1JFM 31 A1JFM H1 H1 H 0 1 N N N N N N 0.749 9.973 14.596 4.924 -1.776 2.573 H1 A1JFM 32 A1JFM H2 H2 H 0 1 N N N N N N -0.274 12.215 14.475 6.985 -2.518 1.456 H2 A1JFM 33 A1JFM H3 H3 H 0 1 N N N N N N -3.132 10.757 11.647 5.548 -0.976 -2.257 H3 A1JFM 34 A1JFM H4 H4 H 0 1 N N N N N N -2.113 8.520 11.763 3.480 -0.228 -1.158 H4 A1JFM 35 A1JFM H5 H5 H 0 1 N N N N N N 0.369 5.396 10.520 1.275 -2.598 -0.752 H5 A1JFM 36 A1JFM H6 H6 H 0 1 N N N N N N 1.383 5.463 12.001 1.125 -2.576 1.021 H6 A1JFM 37 A1JFM H7 H7 H 0 1 N N N N N N 0.576 3.928 11.534 -0.331 -2.463 0.003 H7 A1JFM 38 A1JFM H8 H8 H 0 1 N N N N N N -1.454 2.706 11.895 -1.362 0.508 -2.150 H8 A1JFM 39 A1JFM H9 H9 H 0 1 N N N N N N -2.443 3.704 10.776 -1.036 -1.210 -1.818 H9 A1JFM 40 A1JFM H10 H10 H 0 1 N N N N N N -2.440 1.882 13.771 -3.700 -0.815 -1.932 H10 A1JFM 41 A1JFM H11 H11 H 0 1 N N N N N N -5.421 1.547 13.653 -4.631 -1.412 0.667 H11 A1JFM 42 A1JFM H12 H12 H 0 1 N N N N N N -4.305 0.178 13.984 -4.957 0.306 0.335 H12 A1JFM 43 A1JFM H13 H13 H 0 1 N N N N N N -3.390 1.434 15.946 -6.180 -0.325 -1.728 H13 A1JFM 44 A1JFM H14 H14 H 0 1 N N N N N N -4.570 2.751 15.632 -5.854 -2.043 -1.396 H14 A1JFM 45 A1JFM H15 H15 H 0 1 N N N N N N -6.147 -1.185 16.836 -8.543 -1.714 -1.822 H15 A1JFM 46 A1JFM H16 H16 H 0 1 N N N N N N -5.688 -0.845 15.306 -9.615 -1.667 -0.529 H16 A1JFM 47 A1JFM H17 H17 H 0 1 N N N N N N -4.453 4.233 13.897 -0.832 2.890 -1.303 H17 A1JFM 48 A1JFM H18 H18 H 0 1 N N N N N N -7.375 4.844 16.000 0.638 7.181 -0.547 H18 A1JFM 49 A1JFM H19 H19 H 0 1 N N N N N N -6.667 4.742 14.352 1.092 6.265 0.910 H19 A1JFM 50 A1JFM H20 H20 H 0 1 N N N N N N -5.894 3.868 15.717 2.106 6.174 -0.550 H20 A1JFM 51 A1JFM H21 H21 H 0 1 N N N N N N -4.120 7.872 16.135 2.414 4.652 0.844 H21 A1JFM 52 A1JFM H22 H22 H 0 1 N N N N N N -1.949 8.372 15.047 3.201 2.431 1.527 H22 A1JFM 53 # 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 A1JFM C12 C11 SING N N 1 A1JFM O23 C15 DOUB N N 2 A1JFM C14 C15 SING N N 3 A1JFM C14 C13 SING N N 4 A1JFM C8 C9 DOUB Y N 5 A1JFM C8 C6 SING Y N 6 A1JFM C15 N16 SING N N 7 A1JFM C11 C13 DOUB Y N 8 A1JFM C11 N10 SING Y N 9 A1JFM C9 C3 SING Y N 10 A1JFM C13 C24 SING Y N 11 A1JFM O1 C2 DOUB N N 12 A1JFM CL7 C6 SING N N 13 A1JFM C2 N10 SING N N 14 A1JFM C2 C3 SING N N 15 A1JFM C6 C5 DOUB Y N 16 A1JFM N10 C31 SING Y N 17 A1JFM C3 C4 DOUB Y N 18 A1JFM N16 C17 SING N N 19 A1JFM C24 C31 DOUB Y N 20 A1JFM C24 C25 SING Y N 21 A1JFM C31 C30 SING Y N 22 A1JFM C5 C4 SING Y N 23 A1JFM C17 C18 SING N N 24 A1JFM C25 C26 DOUB Y N 25 A1JFM C30 C29 DOUB Y N 26 A1JFM C26 C29 SING Y N 27 A1JFM C26 O27 SING N N 28 A1JFM C28 O27 SING N N 29 A1JFM C18 S19 SING N N 30 A1JFM O20 S19 DOUB N N 31 A1JFM N21 S19 SING N N 32 A1JFM S19 O22 DOUB N N 33 A1JFM C4 H1 SING N N 34 A1JFM C5 H2 SING N N 35 A1JFM C8 H3 SING N N 36 A1JFM C9 H4 SING N N 37 A1JFM C12 H5 SING N N 38 A1JFM C12 H6 SING N N 39 A1JFM C12 H7 SING N N 40 A1JFM C14 H8 SING N N 41 A1JFM C14 H9 SING N N 42 A1JFM N16 H10 SING N N 43 A1JFM C17 H11 SING N N 44 A1JFM C17 H12 SING N N 45 A1JFM C18 H13 SING N N 46 A1JFM C18 H14 SING N N 47 A1JFM N21 H15 SING N N 48 A1JFM N21 H16 SING N N 49 A1JFM C25 H17 SING N N 50 A1JFM C28 H18 SING N N 51 A1JFM C28 H19 SING N N 52 A1JFM C28 H20 SING N N 53 A1JFM C29 H21 SING N N 54 A1JFM C30 H22 SING N N 55 # 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 A1JFM InChI InChI 1.06 "InChI=1S/C21H22ClN3O5S/c1-13-17(12-20(26)24-9-10-31(23,28)29)18-11-16(30-2)7-8-19(18)25(13)21(27)14-3-5-15(22)6-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,26)(H2,23,28,29)" A1JFM InChIKey InChI 1.06 AAOQDHDMZVCMMU-UHFFFAOYSA-N A1JFM SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCC[S](N)(=O)=O)c2c1)C(=O)c3ccc(Cl)cc3" A1JFM SMILES CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCC[S](N)(=O)=O)c2c1)C(=O)c3ccc(Cl)cc3" A1JFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCS(=O)(=O)N" A1JFM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCS(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id A1JFM _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 "2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-(2-sulfamoylethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1JFM "Create component" 2025-06-04 PDBE A1JFM "Initial release" 2026-06-17 RCSB #