data_9E1 # _chem_comp.id 9E1 _chem_comp.name "2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2018-01-12 _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 416.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9E1 _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 5VIL _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 9E1 N3 N1 N 0 1 Y N N 2.611 15.858 74.669 -5.851 0.961 0.316 N3 9E1 1 9E1 C4 C1 C 0 1 Y N N 0.907 15.174 73.451 -5.782 -1.162 0.348 C4 9E1 2 9E1 N2 N2 N 0 1 Y N N 2.029 14.785 74.128 -6.553 -0.110 0.433 N2 9E1 3 9E1 C7 C2 C 0 1 Y N N 3.493 18.645 75.177 -3.708 2.948 -0.143 C7 9E1 4 9E1 C6 C3 C 0 1 Y N N 2.188 18.315 74.791 -3.458 1.582 -0.025 C6 9E1 5 9E1 C9 C4 C 0 1 Y N N 2.693 20.868 75.697 -1.360 3.298 -0.343 C9 9E1 6 9E1 C13 C5 C 0 1 Y N N -1.235 24.538 75.628 2.755 0.345 -0.086 C13 9E1 7 9E1 C8 C6 C 0 1 Y N N 3.724 19.935 75.645 -2.643 3.819 -0.305 C8 9E1 8 9E1 N5 N3 N 0 1 N N N 0.264 21.252 75.239 0.109 1.393 -0.257 N5 9E1 9 9E1 C18 C7 C 0 1 N N N -2.875 21.075 72.782 1.044 -4.130 -0.231 C18 9E1 10 9E1 C16 C8 C 0 1 Y N N -3.324 23.477 74.134 3.123 -2.410 -0.080 C16 9E1 11 9E1 C1 C9 C 0 1 N N N -0.600 16.824 71.548 -3.042 -2.300 1.319 C1 9E1 12 9E1 C2 C10 C 0 1 N N N -0.260 17.391 72.930 -3.310 -1.546 0.015 C2 9E1 13 9E1 C3 C11 C 0 1 N N N -1.500 17.423 73.826 -3.515 -2.549 -1.121 C3 9E1 14 9E1 N1 N4 N 0 1 Y N N 0.781 16.561 73.569 -4.514 -0.725 0.165 N1 9E1 15 9E1 C5 C12 C 0 1 Y N N 1.872 16.967 74.350 -4.587 0.642 0.148 C5 9E1 16 9E1 C10 C13 C 0 1 Y N N 1.424 20.451 75.260 -1.179 1.924 -0.220 C10 9E1 17 9E1 N4 N5 N 0 1 Y N N 1.149 19.180 74.826 -2.214 1.117 -0.066 N4 9E1 18 9E1 C11 C14 C 0 1 N N N 0.244 22.640 75.273 0.288 0.058 -0.254 C11 9E1 19 9E1 O1 O1 O 0 1 N N N 1.241 23.305 75.537 -0.673 -0.684 -0.324 O1 9E1 20 9E1 C12 C15 C 0 1 Y N N -1.072 23.288 75.040 1.649 -0.504 -0.166 C12 9E1 21 9E1 C14 C16 C 0 1 Y N N -2.403 25.278 75.486 4.024 -0.187 -0.005 C14 9E1 22 9E1 C15 C17 C 0 1 Y N N -3.447 24.706 74.750 4.208 -1.559 -0.002 C15 9E1 23 9E1 C17 C18 C 0 1 Y N N -2.125 22.771 74.263 1.839 -1.893 -0.163 C17 9E1 24 9E1 O2 O2 O 0 1 N N N -1.913 21.565 73.686 0.772 -2.727 -0.240 O2 9E1 25 9E1 S1 S1 S 0 1 N N N -2.607 26.815 76.081 5.419 0.885 0.096 S1 9E1 26 9E1 O3 O3 O 0 1 N N N -2.241 27.751 75.086 6.532 0.141 -0.380 O3 9E1 27 9E1 O4 O4 O 0 1 N N N -3.913 26.876 76.638 5.014 2.125 -0.469 O4 9E1 28 9E1 N6 N6 N 0 1 N N N -1.509 26.928 77.274 5.701 1.173 1.702 N6 9E1 29 9E1 H8 H1 H 0 1 N N N 0.233 14.521 72.916 -6.099 -2.192 0.412 H8 9E1 30 9E1 H9 H2 H 0 1 N N N 4.293 17.923 75.114 -4.721 3.322 -0.113 H9 9E1 31 9E1 H11 H3 H 0 1 N N N 2.861 21.872 76.058 -0.510 3.952 -0.468 H11 9E1 32 9E1 H13 H4 H 0 1 N N N -0.426 24.948 76.215 2.617 1.416 -0.093 H13 9E1 33 9E1 H10 H5 H 0 1 N N N 4.715 20.215 75.972 -2.809 4.882 -0.399 H10 9E1 34 9E1 H12 H6 H 0 1 N N N -0.617 20.782 75.196 0.877 1.985 -0.286 H12 9E1 35 9E1 H18 H7 H 0 1 N N N -2.557 20.092 72.404 1.676 -4.384 -1.082 H18 9E1 36 9E1 H16 H8 H 0 1 N N N -3.843 20.975 73.295 1.557 -4.395 0.694 H16 9E1 37 9E1 H17 H9 H 0 1 N N N -2.977 21.775 71.940 0.106 -4.682 -0.297 H17 9E1 38 9E1 H15 H10 H 0 1 N N N -4.142 23.067 73.561 3.275 -3.479 -0.078 H15 9E1 39 9E1 H1 H11 H 0 1 N N N 0.305 16.811 70.923 -2.896 -1.585 2.129 H1 9E1 40 9E1 H3 H12 H 0 1 N N N -0.985 15.799 71.657 -3.893 -2.941 1.550 H3 9E1 41 9E1 H2 H13 H 0 1 N N N -1.365 17.454 71.071 -2.147 -2.911 1.208 H2 9E1 42 9E1 H4 H14 H 0 1 N N N 0.114 18.418 72.808 -2.459 -0.905 -0.215 H4 9E1 43 9E1 H6 H15 H 0 1 N N N -1.231 17.833 74.811 -4.366 -3.190 -0.891 H6 9E1 44 9E1 H7 H16 H 0 1 N N N -2.271 18.057 73.363 -3.706 -2.012 -2.050 H7 9E1 45 9E1 H5 H17 H 0 1 N N N -1.890 16.402 73.948 -2.619 -3.161 -1.232 H5 9E1 46 9E1 H14 H18 H 0 1 N N N -4.379 25.244 74.661 5.206 -1.967 0.062 H14 9E1 47 9E1 H19 H23 H 0 1 N N N -1.695 26.230 77.965 4.964 1.167 2.332 H19 9E1 48 9E1 H20 H24 H 0 1 N N N -1.563 27.834 77.693 6.604 1.349 2.012 H20 9E1 49 # 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 9E1 N3 N2 SING Y N 1 9E1 N3 C5 DOUB Y N 2 9E1 C4 N2 DOUB Y N 3 9E1 C4 N1 SING Y N 4 9E1 C7 C6 DOUB Y N 5 9E1 C7 C8 SING Y N 6 9E1 C6 C5 SING N N 7 9E1 C6 N4 SING Y N 8 9E1 C9 C8 DOUB Y N 9 9E1 C9 C10 SING Y N 10 9E1 C13 C12 DOUB Y N 11 9E1 C13 C14 SING Y N 12 9E1 N5 C10 SING N N 13 9E1 N5 C11 SING N N 14 9E1 C18 O2 SING N N 15 9E1 C16 C15 SING Y N 16 9E1 C16 C17 DOUB Y N 17 9E1 C1 C2 SING N N 18 9E1 C2 C3 SING N N 19 9E1 C2 N1 SING N N 20 9E1 N1 C5 SING Y N 21 9E1 C10 N4 DOUB Y N 22 9E1 C11 O1 DOUB N N 23 9E1 C11 C12 SING N N 24 9E1 C12 C17 SING Y N 25 9E1 C14 C15 DOUB Y N 26 9E1 C14 S1 SING N N 27 9E1 C17 O2 SING N N 28 9E1 S1 O3 DOUB N N 29 9E1 S1 O4 DOUB N N 30 9E1 S1 N6 SING N N 31 9E1 C4 H8 SING N N 32 9E1 C7 H9 SING N N 33 9E1 C9 H11 SING N N 34 9E1 C13 H13 SING N N 35 9E1 C8 H10 SING N N 36 9E1 N5 H12 SING N N 37 9E1 C18 H18 SING N N 38 9E1 C18 H16 SING N N 39 9E1 C18 H17 SING N N 40 9E1 C16 H15 SING N N 41 9E1 C1 H1 SING N N 42 9E1 C1 H3 SING N N 43 9E1 C1 H2 SING N N 44 9E1 C2 H4 SING N N 45 9E1 C3 H6 SING N N 46 9E1 C3 H7 SING N N 47 9E1 C3 H5 SING N N 48 9E1 C15 H14 SING N N 49 9E1 N6 H20 SING N N 50 9E1 N6 H19 SING N N 51 # 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 9E1 SMILES ACDLabs 12.01 "n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3" 9E1 InChI InChI 1.03 "InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)" 9E1 InChIKey InChI 1.03 SWXPUZFQTICUQC-UHFFFAOYSA-N 9E1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O" 9E1 SMILES CACTVS 3.385 "COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O" 9E1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N" 9E1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N" # 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 9E1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide" 9E1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methoxy-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-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 9E1 "Create component" 2017-04-21 RCSB 9E1 "Initial release" 2018-01-17 RCSB #