data_9E4 # _chem_comp.id 9E4 _chem_comp.name "4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N6 O3" _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 394.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9E4 _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 5VIO _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 9E4 N3 N1 N 0 1 Y N N 3.038 15.855 75.024 -5.640 -0.877 -0.294 N3 9E4 1 9E4 C4 C1 C 0 1 Y N N 1.353 15.180 73.858 -5.515 1.242 -0.309 C4 9E4 2 9E4 N2 N2 N 0 1 Y N N 2.424 14.760 74.480 -6.315 0.213 -0.394 N2 9E4 3 9E4 C7 C2 C 0 1 Y N N 3.932 18.581 75.659 -3.546 -2.925 0.122 C7 9E4 4 9E4 C6 C3 C 0 1 Y N N 2.654 18.274 75.215 -3.260 -1.565 0.012 C6 9E4 5 9E4 C9 C4 C 0 1 Y N N 3.130 20.794 76.161 -1.206 -3.340 0.286 C9 9E4 6 9E4 C13 C5 C 0 1 Y N N -0.661 24.632 76.150 2.979 -0.491 0.028 C13 9E4 7 9E4 C20 C6 C 0 1 N N N -2.476 29.146 76.269 7.815 -1.334 -0.332 C20 9E4 8 9E4 C8 C7 C 0 1 Y N N 4.160 19.859 76.148 -2.503 -3.826 0.263 C8 9E4 9 9E4 N5 N3 N 0 1 N N N 0.779 21.296 75.598 0.312 -1.473 0.210 N5 9E4 10 9E4 C18 C8 C 0 1 N N N -2.310 21.289 73.093 1.383 4.023 0.234 C18 9E4 11 9E4 C16 C9 C 0 1 Y N N -2.633 23.740 74.417 3.421 2.264 0.053 C16 9E4 12 9E4 C19 C10 C 0 1 N N N -1.832 26.772 76.543 5.423 -0.908 -0.154 C19 9E4 13 9E4 C1 C11 C 0 1 N N N -0.121 16.906 71.914 -2.758 2.316 -1.306 C1 9E4 14 9E4 C2 C12 C 0 1 N N N 0.212 17.347 73.340 -3.030 1.558 -0.005 C2 9E4 15 9E4 C3 C13 C 0 1 N N N -1.045 17.365 74.212 -3.193 2.556 1.143 C3 9E4 16 9E4 N1 N4 N 0 1 Y N N 1.257 16.536 73.955 -4.257 0.770 -0.146 N1 9E4 17 9E4 C5 C14 C 0 1 Y N N 2.327 16.932 74.737 -4.366 -0.594 -0.139 C5 9E4 18 9E4 C10 C15 C 0 1 Y N N 1.880 20.418 75.691 -0.989 -1.970 0.177 C10 9E4 19 9E4 N4 N5 N 0 1 Y N N 1.637 19.164 75.253 -2.005 -1.133 0.043 N4 9E4 20 9E4 C11 C16 C 0 1 N N N 0.777 22.661 75.809 0.526 -0.143 0.221 C11 9E4 21 9E4 O1 O1 O 0 1 N N N 1.737 23.329 76.184 -0.414 0.623 0.309 O1 9E4 22 9E4 C12 C17 C 0 1 Y N N -0.517 23.374 75.531 1.901 0.384 0.128 C12 9E4 23 9E4 C14 C18 C 0 1 Y N N -1.764 25.448 75.886 4.275 0.015 -0.053 C14 9E4 24 9E4 C15 C19 C 0 1 Y N N -2.754 24.996 75.022 4.488 1.398 -0.040 C15 9E4 25 9E4 C17 C20 C 0 1 Y N N -1.518 22.921 74.651 2.126 1.770 0.141 C17 9E4 26 9E4 O2 O2 O 0 1 N N N -1.346 21.699 74.054 1.080 2.626 0.233 O2 9E4 27 9E4 O3 O3 O 0 1 N N N -1.318 26.917 77.647 5.238 -2.109 -0.165 O3 9E4 28 9E4 N6 N6 N 0 1 N N N -2.461 27.772 75.822 6.676 -0.418 -0.232 N6 9E4 29 9E4 H8 H1 H 0 1 N N N 0.648 14.545 73.343 -5.805 2.282 -0.361 H8 9E4 30 9E4 H9 H2 H 0 1 N N N 4.724 17.848 75.625 -4.568 -3.272 0.101 H9 9E4 31 9E4 H11 H3 H 0 1 N N N 3.300 21.794 76.530 -0.371 -4.017 0.395 H11 9E4 32 9E4 H13 H4 H 0 1 N N N 0.096 24.972 76.842 2.813 -1.558 0.018 H13 9E4 33 9E4 H22 H5 H 0 1 N N N -3.029 29.762 75.544 8.740 -0.760 -0.385 H22 9E4 34 9E4 H21 H6 H 0 1 N N N -2.967 29.206 77.252 7.839 -1.980 0.546 H21 9E4 35 9E4 H20 H7 H 0 1 N N N -1.443 29.516 76.352 7.714 -1.944 -1.229 H20 9E4 36 9E4 H10 H8 H 0 1 N N N 5.138 20.128 76.519 -2.697 -4.884 0.354 H10 9E4 37 9E4 H12 H9 H 0 1 N N N -0.098 20.884 75.352 1.064 -2.086 0.224 H12 9E4 38 9E4 H18 H10 H 0 1 N N N -2.041 20.296 72.704 1.895 4.285 -0.692 H18 9E4 39 9E4 H16 H11 H 0 1 N N N -3.302 21.241 73.566 0.458 4.595 0.312 H16 9E4 40 9E4 H17 H12 H 0 1 N N N -2.333 22.013 72.265 2.026 4.254 1.083 H17 9E4 41 9E4 H15 H13 H 0 1 N N N -3.414 23.394 73.756 3.593 3.330 0.063 H15 9E4 42 9E4 H2 H14 H 0 1 N N N -0.912 17.552 71.505 -3.594 2.982 -1.520 H2 9E4 43 9E4 H1 H15 H 0 1 N N N 0.779 16.986 71.286 -1.845 2.902 -1.201 H1 9E4 44 9E4 H3 H16 H 0 1 N N N -0.469 15.863 71.925 -2.641 1.605 -2.123 H3 9E4 45 9E4 H4 H17 H 0 1 N N N 0.578 18.383 73.280 -2.193 0.892 0.209 H4 9E4 46 9E4 H6 H18 H 0 1 N N N -0.781 17.685 75.231 -2.280 3.142 1.248 H6 9E4 47 9E4 H5 H19 H 0 1 N N N -1.777 18.067 73.786 -4.030 3.222 0.929 H5 9E4 48 9E4 H7 H20 H 0 1 N N N -1.482 16.356 74.246 -3.387 2.016 2.070 H7 9E4 49 9E4 H14 H21 H 0 1 N N N -3.616 25.614 74.818 5.493 1.788 -0.108 H14 9E4 50 9E4 H19 H22 H 0 1 N N N -2.919 27.536 74.965 6.824 0.540 -0.223 H19 9E4 51 # 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 9E4 C1 C2 SING N N 1 9E4 C18 O2 SING N N 2 9E4 C2 N1 SING N N 3 9E4 C2 C3 SING N N 4 9E4 C4 N1 SING Y N 5 9E4 C4 N2 DOUB Y N 6 9E4 N1 C5 SING Y N 7 9E4 O2 C17 SING N N 8 9E4 C16 C17 DOUB Y N 9 9E4 C16 C15 SING Y N 10 9E4 N2 N3 SING Y N 11 9E4 C17 C12 SING Y N 12 9E4 C5 N3 DOUB Y N 13 9E4 C5 C6 SING N N 14 9E4 C15 C14 DOUB Y N 15 9E4 C6 N4 DOUB Y N 16 9E4 C6 C7 SING Y N 17 9E4 N4 C10 SING Y N 18 9E4 C12 C11 SING N N 19 9E4 C12 C13 DOUB Y N 20 9E4 N5 C10 SING N N 21 9E4 N5 C11 SING N N 22 9E4 C7 C8 DOUB Y N 23 9E4 C10 C9 DOUB Y N 24 9E4 C11 O1 DOUB N N 25 9E4 N6 C20 SING N N 26 9E4 N6 C19 SING N N 27 9E4 C14 C13 SING Y N 28 9E4 C14 C19 SING N N 29 9E4 C8 C9 SING Y N 30 9E4 C19 O3 DOUB N N 31 9E4 C4 H8 SING N N 32 9E4 C7 H9 SING N N 33 9E4 C9 H11 SING N N 34 9E4 C13 H13 SING N N 35 9E4 C20 H22 SING N N 36 9E4 C20 H21 SING N N 37 9E4 C20 H20 SING N N 38 9E4 C8 H10 SING N N 39 9E4 N5 H12 SING N N 40 9E4 C18 H18 SING N N 41 9E4 C18 H16 SING N N 42 9E4 C18 H17 SING N N 43 9E4 C16 H15 SING N N 44 9E4 C1 H2 SING N N 45 9E4 C1 H1 SING N N 46 9E4 C1 H3 SING N N 47 9E4 C2 H4 SING N N 48 9E4 C3 H6 SING N N 49 9E4 C3 H5 SING N N 50 9E4 C3 H7 SING N N 51 9E4 C15 H14 SING N N 52 9E4 N6 H19 SING N N 53 # 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 9E4 SMILES ACDLabs 12.01 "n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(C(=O)NC)ccc2OC)n3" 9E4 InChI InChI 1.03 "InChI=1S/C20H22N6O3/c1-12(2)26-11-22-25-18(26)15-6-5-7-17(23-15)24-20(28)14-10-13(19(27)21-3)8-9-16(14)29-4/h5-12H,1-4H3,(H,21,27)(H,23,24,28)" 9E4 InChIKey InChI 1.03 WOQOZRHVLYUXPM-UHFFFAOYSA-N 9E4 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3nncn3C(C)C" 9E4 SMILES CACTVS 3.385 "CNC(=O)c1ccc(OC)c(c1)C(=O)Nc2cccc(n2)c3nncn3C(C)C" 9E4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)C(=O)NC" 9E4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)C(=O)NC" # 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 9E4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide" 9E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-~{N}1-methyl-~{N}3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9E4 "Create component" 2017-04-21 RCSB 9E4 "Initial release" 2018-01-17 RCSB #