data_EOS # _chem_comp.id EOS _chem_comp.name "1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[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 EOS _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 6C7F _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 EOS C4 C1 C 0 1 Y N N 55.997 3.972 23.514 1.153 -1.161 -0.051 C4 EOS 1 EOS C5 C2 C 0 1 Y N N 57.097 4.754 23.768 1.325 -2.543 -0.113 C5 EOS 2 EOS C6 C3 C 0 1 Y N N 57.578 4.969 25.042 2.545 -3.081 -0.543 C6 EOS 3 EOS C8 C4 C 0 1 Y N N 54.148 2.263 26.816 4.315 1.245 -1.161 C8 EOS 4 EOS C17 C5 C 0 1 Y N N 53.848 2.325 21.937 -0.298 1.515 0.463 C17 EOS 5 EOS C20 C6 C 0 1 Y N N 54.524 2.578 19.268 -2.822 0.795 1.357 C20 EOS 6 EOS C21 C7 C 0 1 Y N N 55.335 1.854 20.098 -1.795 0.975 2.266 C21 EOS 7 EOS C22 C8 C 0 1 Y N N 54.991 1.731 21.419 -0.536 1.334 1.827 C22 EOS 8 EOS C26 C9 C 0 1 N N N 50.755 5.259 18.943 -5.888 0.270 -1.495 C26 EOS 9 EOS C28 C10 C 0 1 N N N 49.424 5.442 19.631 -7.214 -0.253 -0.938 C28 EOS 10 EOS C1 C11 C 0 1 Y N N 56.925 4.373 26.097 3.572 -2.262 -0.904 C1 EOS 11 EOS C18 C12 C 0 1 Y N N 53.023 3.047 21.091 -1.337 1.339 -0.451 C18 EOS 12 EOS C2 C13 C 0 1 Y N N 55.819 3.581 25.884 3.417 -0.869 -0.847 C2 EOS 13 EOS C3 C14 C 0 1 Y N N 55.375 3.391 24.591 2.193 -0.322 -0.417 C3 EOS 14 EOS C19 C15 C 0 1 Y N N 53.387 3.163 19.763 -2.596 0.979 0.000 C19 EOS 15 EOS C16 C16 C 0 1 Y N N 53.537 2.147 23.334 1.048 1.899 -0.011 C16 EOS 16 EOS C9 C17 C 0 1 Y N N 53.631 2.033 25.504 3.111 1.848 -0.737 C9 EOS 17 EOS C11 C18 C 0 1 N N N 57.756 5.390 22.628 0.220 -3.442 0.275 C11 EOS 18 EOS C12 C19 C 0 1 N N N 53.457 1.630 27.982 5.478 2.111 -1.569 C12 EOS 19 EOS C27 C20 C 0 1 N N N 51.715 6.331 19.392 -6.115 1.629 -2.161 C27 EOS 20 EOS C30 C21 C 0 1 N N N 58.950 7.397 21.958 -0.712 -5.670 0.600 C30 EOS 21 EOS C25 C22 C 0 1 N N N 51.310 3.905 19.295 -4.881 0.424 -0.354 C25 EOS 22 EOS N15 N1 N 0 1 Y N N 52.536 1.403 23.750 1.503 3.130 -0.169 N15 EOS 23 EOS N14 N2 N 0 1 Y N N 52.586 1.335 25.113 2.716 3.101 -0.597 N14 EOS 24 EOS N7 N3 N 0 1 Y N N 55.190 3.005 26.994 4.434 -0.056 -1.204 N7 EOS 25 EOS N10 N4 N 0 1 Y N N 54.252 2.579 24.426 2.051 1.052 -0.365 N10 EOS 26 EOS N29 N5 N 0 1 N N N 58.326 6.584 22.973 0.385 -4.778 0.215 N29 EOS 27 EOS O13 O1 O 0 1 N N N 57.697 4.919 21.503 -0.840 -2.977 0.648 O13 EOS 28 EOS O24 O2 O 0 1 N N N 52.644 3.873 18.834 -3.610 0.800 -0.887 O24 EOS 29 EOS CL3 CL1 CL 0 0 N N N 56.069 0.793 22.370 0.751 1.558 2.971 CL3 EOS 30 EOS H1 H1 H 0 1 N N N 55.636 3.820 22.508 0.211 -0.746 0.276 H1 EOS 31 EOS H2 H2 H 0 1 N N N 58.446 5.590 25.208 2.672 -4.152 -0.589 H2 EOS 32 EOS H3 H3 H 0 1 N N N 54.779 2.689 18.224 -3.805 0.514 1.706 H3 EOS 33 EOS H4 H4 H 0 1 N N N 56.232 1.387 19.719 -1.977 0.831 3.320 H4 EOS 34 EOS H5 H5 H 0 1 N N N 50.615 5.326 17.854 -5.500 -0.434 -2.230 H5 EOS 35 EOS H6 H6 H 0 1 N N N 49.013 6.430 19.378 -7.602 0.452 -0.203 H6 EOS 36 EOS H7 H7 H 0 1 N N N 48.728 4.659 19.297 -7.932 -0.362 -1.751 H7 EOS 37 EOS H8 H8 H 0 1 N N N 49.561 5.370 20.720 -7.052 -1.221 -0.464 H8 EOS 38 EOS H9 H9 H 0 1 N N N 57.284 4.528 27.104 4.509 -2.687 -1.233 H9 EOS 39 EOS H10 H10 H 0 1 N N N 52.118 3.508 21.460 -1.161 1.482 -1.507 H10 EOS 40 EOS H11 H11 H 0 1 N N N 53.976 1.907 28.911 6.316 1.480 -1.863 H11 EOS 41 EOS H12 H12 H 0 1 N N N 52.415 1.981 28.025 5.185 2.741 -2.409 H12 EOS 42 EOS H13 H13 H 0 1 N N N 53.471 0.536 27.867 5.775 2.740 -0.729 H13 EOS 43 EOS H14 H14 H 0 1 N N N 51.308 7.320 19.134 -6.504 2.334 -1.425 H14 EOS 44 EOS H15 H15 H 0 1 N N N 51.855 6.265 20.481 -5.171 2.002 -2.557 H15 EOS 45 EOS H16 H16 H 0 1 N N N 52.683 6.190 18.889 -6.833 1.520 -2.974 H16 EOS 46 EOS H17 H17 H 0 1 N N N 59.351 8.313 22.416 -0.394 -6.707 0.487 H17 EOS 47 EOS H18 H18 H 0 1 N N N 59.770 6.833 21.489 -0.983 -5.484 1.640 H18 EOS 48 EOS H19 H19 H 0 1 N N N 58.205 7.665 21.194 -1.574 -5.483 -0.039 H19 EOS 49 EOS H20 H20 H 0 1 N N N 50.722 3.116 18.804 -5.227 1.193 0.336 H20 EOS 50 EOS H21 H21 H 0 1 N N N 51.283 3.757 20.385 -4.786 -0.524 0.177 H21 EOS 51 EOS H22 H22 H 0 1 N N N 58.310 6.892 23.924 1.230 -5.149 -0.083 H22 EOS 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 EOS O24 C25 SING N N 1 EOS O24 C19 SING N N 2 EOS C26 C25 SING N N 3 EOS C26 C27 SING N N 4 EOS C26 C28 SING N N 5 EOS C20 C19 DOUB Y N 6 EOS C20 C21 SING Y N 7 EOS C19 C18 SING Y N 8 EOS C21 C22 DOUB Y N 9 EOS C18 C17 DOUB Y N 10 EOS C22 C17 SING Y N 11 EOS C22 CL3 SING N N 12 EOS O13 C11 DOUB N N 13 EOS C17 C16 SING N N 14 EOS C30 N29 SING N N 15 EOS C11 N29 SING N N 16 EOS C11 C5 SING N N 17 EOS C16 N15 DOUB Y N 18 EOS C16 N10 SING Y N 19 EOS C4 C5 DOUB Y N 20 EOS C4 C3 SING Y N 21 EOS N15 N14 SING Y N 22 EOS C5 C6 SING Y N 23 EOS N10 C3 SING Y N 24 EOS N10 C9 SING Y N 25 EOS C3 C2 DOUB Y N 26 EOS C6 C1 DOUB Y N 27 EOS N14 C9 DOUB Y N 28 EOS C9 C8 SING Y N 29 EOS C2 C1 SING Y N 30 EOS C2 N7 SING Y N 31 EOS C8 N7 DOUB Y N 32 EOS C8 C12 SING N N 33 EOS C4 H1 SING N N 34 EOS C6 H2 SING N N 35 EOS C20 H3 SING N N 36 EOS C21 H4 SING N N 37 EOS C26 H5 SING N N 38 EOS C28 H6 SING N N 39 EOS C28 H7 SING N N 40 EOS C28 H8 SING N N 41 EOS C1 H9 SING N N 42 EOS C18 H10 SING N N 43 EOS C12 H11 SING N N 44 EOS C12 H12 SING N N 45 EOS C12 H13 SING N N 46 EOS C27 H14 SING N N 47 EOS C27 H15 SING N N 48 EOS C27 H16 SING N N 49 EOS C30 H17 SING N N 50 EOS C30 H18 SING N N 51 EOS C30 H19 SING N N 52 EOS C25 H20 SING N N 53 EOS C25 H21 SING N N 54 EOS N29 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 EOS SMILES ACDLabs 12.01 "c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC)=O" EOS InChI InChI 1.03 "InChI=1S/C22H22ClN5O2/c1-12(2)11-30-15-6-7-17(23)16(10-15)21-27-26-20-13(3)25-18-8-5-14(22(29)24-4)9-19(18)28(20)21/h5-10,12H,11H2,1-4H3,(H,24,29)" EOS InChIKey InChI 1.03 NUXSVUZDEZKZLN-UHFFFAOYSA-N EOS SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl" EOS SMILES CACTVS 3.385 "CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl" EOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C" EOS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C" # 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 EOS "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" EOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-chloranyl-5-(2-methylpropoxy)phenyl]-~{N},4-dimethyl-[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 EOS "Create component" 2018-01-24 RCSB EOS "Initial release" 2018-08-15 RCSB #