data_EP7 # _chem_comp.id EP7 _chem_comp.name "1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-24 _chem_comp.pdbx_modified_date 2018-08-10 _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 423.895 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EP7 _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 6C7I _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 EP7 C4 C1 C 0 1 Y N N 8.583 5.868 4.936 -0.181 0.662 0.170 C4 EP7 1 EP7 C5 C2 C 0 1 Y N N 9.634 6.740 5.075 -1.466 1.202 0.207 C5 EP7 2 EP7 C6 C3 C 0 1 Y N N 10.056 7.157 6.316 -1.643 2.584 0.357 C6 EP7 3 EP7 C8 C4 C 0 1 Y N N 6.717 4.549 8.398 3.022 3.238 0.515 C8 EP7 4 EP7 N12 N1 N 0 1 Y N N 5.269 3.308 6.807 4.366 1.124 0.302 N12 EP7 5 EP7 C15 C5 C 0 1 Y N N 6.598 3.836 3.542 1.995 -1.519 -0.034 C15 EP7 6 EP7 C17 C6 C 0 1 Y N N 6.177 4.218 1.240 0.924 -3.440 0.939 C17 EP7 7 EP7 C20 C7 C 0 1 Y N N 7.782 3.213 3.183 1.663 -1.987 -1.309 C20 EP7 8 EP7 C24 C8 C 0 1 N N N 11.396 9.161 2.891 -5.050 -0.041 0.005 C24 EP7 9 EP7 C26 C9 C 0 1 N N N 4.148 5.003 0.753 -0.158 -5.372 1.804 C26 EP7 10 EP7 C28 C10 C 0 1 N N N 10.588 10.340 2.408 -6.329 0.797 0.075 C28 EP7 11 EP7 C1 C11 C 0 1 Y N N 9.405 6.685 7.433 -0.567 3.411 0.468 C1 EP7 12 EP7 C18 C12 C 0 1 Y N N 7.358 3.610 0.893 0.595 -3.895 -0.330 C18 EP7 13 EP7 C19 C13 C 0 1 Y N N 8.174 3.105 1.870 0.966 -3.170 -1.448 C19 EP7 14 EP7 C16 C14 C 0 1 Y N N 5.773 4.342 2.553 1.623 -2.254 1.092 C16 EP7 15 EP7 C2 C15 C 0 1 Y N N 8.349 5.808 7.335 0.733 2.885 0.433 C2 EP7 16 EP7 C3 C16 C 0 1 Y N N 7.956 5.416 6.069 0.918 1.497 0.282 C3 EP7 17 EP7 C14 C17 C 0 1 Y N N 6.245 3.896 4.948 2.741 -0.253 0.120 C14 EP7 18 EP7 C9 C18 C 0 1 Y N N 6.265 4.109 7.116 3.268 1.856 0.363 C9 EP7 19 EP7 C11 C19 C 0 1 N N N 10.297 7.231 3.864 -2.642 0.317 0.088 C11 EP7 20 EP7 C27 C20 C 0 1 N N N 5.988 4.018 9.592 4.183 4.191 0.641 C27 EP7 21 EP7 C29 C21 C 0 1 N N N 9.493 10.641 3.401 -6.397 1.726 -1.138 C29 EP7 22 EP7 C30 C22 C 0 1 N N N 11.489 11.545 2.279 -7.546 -0.130 0.077 C30 EP7 23 EP7 N13 N2 N 0 1 Y N N 5.269 3.170 5.445 4.055 -0.116 0.158 N13 EP7 24 EP7 N7 N3 N 0 1 Y N N 7.719 5.361 8.507 1.801 3.702 0.544 N7 EP7 25 EP7 N10 N4 N 0 1 Y N N 6.891 4.524 5.985 2.204 0.990 0.249 N10 EP7 26 EP7 N23 N5 N 0 1 N N N 10.726 8.528 3.995 -3.884 0.838 0.123 N23 EP7 27 EP7 O22 O1 O 0 1 N N N 10.388 6.541 2.858 -2.489 -0.882 -0.043 O22 EP7 28 EP7 O25 O2 O 0 1 N N N 5.418 4.695 0.196 0.561 -4.159 2.034 O25 EP7 29 EP7 CL1 CL1 CL 0 0 N N N 8.878 2.541 4.352 2.127 -1.081 -2.715 CL1 EP7 30 EP7 H1 H1 H 0 1 N N N 8.258 5.546 3.958 -0.044 -0.404 0.058 H1 EP7 31 EP7 H2 H2 H 0 1 N N N 10.884 7.843 6.412 -2.641 2.996 0.384 H2 EP7 32 EP7 H3 H3 H 0 1 N N N 11.511 8.437 2.071 -5.045 -0.764 0.820 H3 EP7 33 EP7 H4 H4 H 0 1 N N N 12.388 9.507 3.216 -5.013 -0.567 -0.949 H4 EP7 34 EP7 H5 H5 H 0 1 N N N 3.486 5.393 -0.035 -1.087 -5.150 1.277 H5 EP7 35 EP7 H6 H6 H 0 1 N N N 3.707 4.093 1.185 0.450 -6.046 1.200 H6 EP7 36 EP7 H7 H7 H 0 1 N N N 4.267 5.762 1.540 -0.386 -5.846 2.758 H7 EP7 37 EP7 H8 H8 H 0 1 N N N 10.144 10.106 1.429 -6.324 1.392 0.989 H8 EP7 38 EP7 H9 H9 H 0 1 N N N 9.731 7.011 8.410 -0.715 4.474 0.583 H9 EP7 39 EP7 H10 H10 H 0 1 N N N 7.642 3.530 -0.146 0.050 -4.820 -0.445 H10 EP7 40 EP7 H11 H11 H 0 1 N N N 9.109 2.630 1.613 0.710 -3.532 -2.433 H11 EP7 41 EP7 H12 H12 H 0 1 N N N 4.838 4.821 2.802 1.880 -1.900 2.079 H12 EP7 42 EP7 H13 H13 H 0 1 N N N 6.440 4.425 10.509 3.808 5.209 0.747 H13 EP7 43 EP7 H14 H14 H 0 1 N N N 4.931 4.318 9.540 4.774 3.928 1.519 H14 EP7 44 EP7 H15 H15 H 0 1 N N N 6.057 2.920 9.605 4.807 4.124 -0.250 H15 EP7 45 EP7 H16 H16 H 0 1 N N N 8.834 9.765 3.498 -7.308 2.323 -1.088 H16 EP7 46 EP7 H17 H17 H 0 1 N N N 9.939 10.874 4.379 -5.530 2.386 -1.140 H17 EP7 47 EP7 H18 H18 H 0 1 N N N 8.907 11.503 3.050 -6.402 1.131 -2.052 H18 EP7 48 EP7 H19 H19 H 0 1 N N N 10.902 12.406 1.927 -7.498 -0.792 0.942 H19 EP7 49 EP7 H20 H20 H 0 1 N N N 11.931 11.779 3.259 -8.457 0.467 0.127 H20 EP7 50 EP7 H21 H21 H 0 1 N N N 12.290 11.328 1.557 -7.551 -0.725 -0.836 H21 EP7 51 EP7 H22 H22 H 0 1 N N N 10.574 9.027 4.848 -4.006 1.794 0.228 H22 EP7 52 # 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 EP7 O25 C26 SING N N 1 EP7 O25 C17 SING N N 2 EP7 C18 C17 DOUB Y N 3 EP7 C18 C19 SING Y N 4 EP7 C17 C16 SING Y N 5 EP7 C19 C20 DOUB Y N 6 EP7 C30 C28 SING N N 7 EP7 C28 C24 SING N N 8 EP7 C28 C29 SING N N 9 EP7 C16 C15 DOUB Y N 10 EP7 O22 C11 DOUB N N 11 EP7 C24 N23 SING N N 12 EP7 C20 C15 SING Y N 13 EP7 C20 CL1 SING N N 14 EP7 C15 C14 SING N N 15 EP7 C11 N23 SING N N 16 EP7 C11 C5 SING N N 17 EP7 C4 C5 DOUB Y N 18 EP7 C4 C3 SING Y N 19 EP7 C14 N13 DOUB Y N 20 EP7 C14 N10 SING Y N 21 EP7 C5 C6 SING Y N 22 EP7 N13 N12 SING Y N 23 EP7 N10 C3 SING Y N 24 EP7 N10 C9 SING Y N 25 EP7 C3 C2 DOUB Y N 26 EP7 C6 C1 DOUB Y N 27 EP7 N12 C9 DOUB Y N 28 EP7 C9 C8 SING Y N 29 EP7 C2 C1 SING Y N 30 EP7 C2 N7 SING Y N 31 EP7 C8 N7 DOUB Y N 32 EP7 C8 C27 SING N N 33 EP7 C4 H1 SING N N 34 EP7 C6 H2 SING N N 35 EP7 C24 H3 SING N N 36 EP7 C24 H4 SING N N 37 EP7 C26 H5 SING N N 38 EP7 C26 H6 SING N N 39 EP7 C26 H7 SING N N 40 EP7 C28 H8 SING N N 41 EP7 C1 H9 SING N N 42 EP7 C18 H10 SING N N 43 EP7 C19 H11 SING N N 44 EP7 C16 H12 SING N N 45 EP7 C27 H13 SING N N 46 EP7 C27 H14 SING N N 47 EP7 C27 H15 SING N N 48 EP7 C29 H16 SING N N 49 EP7 C29 H17 SING N N 50 EP7 C29 H18 SING N N 51 EP7 C30 H19 SING N N 52 EP7 C30 H20 SING N N 53 EP7 C30 H21 SING N N 54 EP7 N23 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 EP7 SMILES ACDLabs 12.01 "c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O" EP7 InChI InChI 1.03 "InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)" EP7 InChIKey InChI 1.03 FAIPSSKYXVXTPM-UHFFFAOYSA-N EP7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C" EP7 SMILES CACTVS 3.385 "COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C" EP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC" EP7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC" # 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 EP7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" EP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-chloranyl-5-methoxy-phenyl)-4-methyl-~{N}-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EP7 "Create component" 2018-01-24 RCSB EP7 "Initial release" 2018-08-15 RCSB #