data_95D # _chem_comp.id 95D _chem_comp.name "2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Br N5 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-11 _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 488.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95D _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 5Q00 _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 95D C5 C1 C 0 1 Y N N 35.922 12.751 -20.772 -2.203 1.327 -1.726 C5 95D 1 95D C7 C2 C 0 1 Y N N 39.768 8.425 -22.487 3.201 0.623 0.432 C7 95D 2 95D C10 C3 C 0 1 N N N 39.087 10.746 -22.115 1.234 1.920 0.157 C10 95D 3 95D N12 N1 N 0 1 Y N N 40.664 7.677 -23.072 3.078 -0.025 -0.684 N12 95D 4 95D C13 C4 C 0 1 Y N N 39.971 6.338 -21.350 4.969 -1.024 -0.039 C13 95D 5 95D C17 C5 C 0 1 N N N 30.078 15.021 -22.803 -6.419 -3.471 -0.033 C17 95D 6 95D C24 C6 C 0 1 Y N N 35.971 14.655 -23.778 -2.872 1.479 1.847 C24 95D 7 95D C28 C7 C 0 1 Y N N 33.596 14.953 -24.005 -4.379 -0.376 1.938 C28 95D 8 95D C14 C8 C 0 1 Y N N 40.763 6.469 -22.417 4.011 -0.916 -0.964 C14 95D 9 95D C18 C9 C 0 1 Y N N 33.391 14.232 -22.840 -4.246 -0.586 0.578 C18 95D 10 95D C2 C10 C 0 1 Y N N 36.729 13.308 -21.729 -1.948 1.964 -0.572 C2 95D 11 95D C23 C11 C 0 1 N N N 31.073 13.972 -23.262 -5.755 -2.409 0.804 C23 95D 12 95D C25 C12 C 0 1 N N N 33.547 12.502 -20.119 -3.589 -0.606 -2.540 C25 95D 13 95D C27 C13 C 0 1 Y N N 34.884 15.166 -24.463 -3.693 0.655 2.564 C27 95D 14 95D C3 C14 C 0 1 Y N N 35.787 13.932 -22.603 -2.722 1.287 0.472 C3 95D 15 95D C9 C15 C 0 1 Y N N 34.486 13.718 -22.139 -3.414 0.246 -0.171 C9 95D 16 95D N11 N2 N 0 1 N N N 39.502 9.704 -22.946 2.315 1.591 0.892 N11 95D 17 95D N26 N3 N 0 1 N N N 28.829 14.626 -22.641 -7.256 -4.358 0.541 N26 95D 18 95D N4 N4 N 0 1 Y N N 34.598 12.970 -20.984 -3.081 0.301 -1.508 N4 95D 19 95D N6 N5 N 0 1 N N N 38.877 11.984 -22.708 0.375 2.857 0.604 N6 95D 20 95D O15 O1 O 0 1 N N N 38.879 14.325 -22.704 -0.328 3.636 -1.630 O15 95D 21 95D O16 O2 O 0 1 N N N 39.026 13.128 -20.578 -1.616 4.303 0.406 O16 95D 22 95D O19 O3 O 0 1 N N N 38.900 10.585 -20.915 1.033 1.370 -0.908 O19 95D 23 95D O20 O4 O 0 1 N N N 32.152 13.981 -22.333 -4.923 -1.598 -0.027 O20 95D 24 95D O21 O5 O 0 1 N N N 30.449 16.182 -22.599 -6.202 -3.528 -1.225 O21 95D 25 95D S1 S1 S 0 1 N N N 38.393 13.292 -21.847 -0.883 3.351 -0.353 S1 95D 26 95D S8 S2 S 0 1 Y N N 39.011 7.732 -21.092 4.607 0.111 1.258 S8 95D 27 95D BR22 BR1 BR 0 0 N N N 39.819 4.869 -20.198 6.454 -2.193 -0.111 BR22 95D 28 95D H1 H1 H 0 1 N N N 36.302 12.192 -19.930 -1.781 1.589 -2.685 H1 95D 29 95D H2 H2 H 0 1 N N N 36.969 14.818 -24.157 -2.342 2.278 2.343 H2 95D 30 95D H3 H3 H 0 1 N N N 32.753 15.347 -24.554 -5.023 -1.021 2.518 H3 95D 31 95D H4 H4 H 0 1 N N N 41.432 5.686 -22.742 4.002 -1.508 -1.867 H4 95D 32 95D H5 H5 H 0 1 N N N 30.596 12.981 -23.276 -6.517 -1.787 1.273 H5 95D 33 95D H6 H6 H 0 1 N N N 31.441 14.217 -24.269 -5.147 -2.883 1.576 H6 95D 34 95D H7 H7 H 0 1 N N N 33.984 11.933 -19.285 -4.504 -0.195 -2.967 H7 95D 35 95D H8 H8 H 0 1 N N N 32.988 13.363 -19.723 -2.841 -0.719 -3.325 H8 95D 36 95D H9 H9 H 0 1 N N N 32.865 11.853 -20.688 -3.800 -1.579 -2.097 H9 95D 37 95D H10 H10 H 0 1 N N N 35.042 15.738 -25.366 -3.807 0.805 3.627 H10 95D 38 95D H11 H11 H 0 1 N N N 39.613 9.891 -23.922 2.474 2.030 1.743 H11 95D 39 95D H12 H12 H 0 1 N N N 28.133 15.278 -22.340 -7.683 -5.042 0.002 H12 95D 40 95D H13 H13 H 0 1 N N N 28.578 13.674 -22.819 -7.430 -4.313 1.495 H13 95D 41 95D H14 H14 H 0 1 N N N 39.026 12.081 -23.692 0.494 3.243 1.486 H14 95D 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 95D C27 C28 DOUB Y N 1 95D C27 C24 SING Y N 2 95D C28 C18 SING Y N 3 95D C24 C3 DOUB Y N 4 95D C23 C17 SING N N 5 95D C23 O20 SING N N 6 95D N12 C7 DOUB Y N 7 95D N12 C14 SING Y N 8 95D N11 C7 SING N N 9 95D N11 C10 SING N N 10 95D C18 O20 SING N N 11 95D C18 C9 DOUB Y N 12 95D C17 N26 SING N N 13 95D C17 O21 DOUB N N 14 95D N6 C10 SING N N 15 95D N6 S1 SING N N 16 95D O15 S1 DOUB N N 17 95D C3 C9 SING Y N 18 95D C3 C2 SING Y N 19 95D C7 S8 SING Y N 20 95D C14 C13 DOUB Y N 21 95D C9 N4 SING Y N 22 95D C10 O19 DOUB N N 23 95D S1 C2 SING N N 24 95D S1 O16 DOUB N N 25 95D C2 C5 DOUB Y N 26 95D C13 S8 SING Y N 27 95D C13 BR22 SING N N 28 95D N4 C5 SING Y N 29 95D N4 C25 SING N N 30 95D C5 H1 SING N N 31 95D C24 H2 SING N N 32 95D C28 H3 SING N N 33 95D C14 H4 SING N N 34 95D C23 H5 SING N N 35 95D C23 H6 SING N N 36 95D C25 H7 SING N N 37 95D C25 H8 SING N N 38 95D C25 H9 SING N N 39 95D C27 H10 SING N N 40 95D N11 H11 SING N N 41 95D N26 H12 SING N N 42 95D N26 H13 SING N N 43 95D N6 H14 SING N N 44 # 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 95D SMILES ACDLabs 12.01 "c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O" 95D InChI InChI 1.03 "InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)" 95D InChIKey InChI 1.03 VFOPPFUYTVDUEG-UHFFFAOYSA-N 95D SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3" 95D SMILES CACTVS 3.385 "Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3" 95D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br" 95D SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 95D "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide" 95D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-[(5-bromanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methyl-indol-7-yl]oxyethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95D "Create component" 2017-04-03 RCSB 95D "Initial release" 2019-01-16 RCSB #