data_7XV # _chem_comp.id 7XV _chem_comp.name "5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-23 _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 326.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XV _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 5U7J _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 7XV N3 N1 N 0 1 Y N N 7.525 4.378 6.321 2.735 0.644 -0.099 N3 7XV 1 7XV C4 C1 C 0 1 N N N 7.789 4.356 3.798 2.829 -1.711 -1.085 C4 7XV 2 7XV N2 N2 N 0 1 Y N N 5.622 3.240 6.509 4.841 1.133 -0.222 N2 7XV 3 7XV C7 C2 C 0 1 Y N N 8.622 5.047 6.848 1.424 0.884 0.205 C7 7XV 4 7XV C6 C3 C 0 1 Y N N 6.587 3.815 7.197 3.673 1.617 0.162 C6 7XV 5 7XV C9 C4 C 0 1 Y N N 6.803 3.892 8.610 3.253 2.831 0.735 C9 7XV 6 7XV C13 C5 C 0 1 Y N N 10.053 7.749 3.064 -3.715 -0.961 1.537 C13 7XV 7 7XV C8 C6 C 0 1 Y N N 8.749 5.078 8.249 1.072 2.075 0.758 C8 7XV 8 7XV C18 C7 C 0 1 N N N 10.809 11.073 6.422 -4.368 1.242 -2.647 C18 7XV 9 7XV C16 C8 C 0 1 Y N N 9.692 10.350 3.935 -5.306 0.442 -0.241 C16 7XV 10 7XV C1 C9 C 0 1 N N N 8.519 1.998 3.349 1.903 -2.195 1.185 C1 7XV 11 7XV C2 C10 C 0 1 N N N 8.972 3.429 3.529 2.836 -2.700 0.083 C2 7XV 12 7XV C3 C11 C 0 1 N N N 9.735 3.890 2.310 2.356 -4.068 -0.405 C3 7XV 13 7XV C5 C12 C 0 1 Y N N 7.044 4.067 5.065 3.417 -0.398 -0.635 C5 7XV 14 7XV N1 N3 N 0 1 Y N N 5.917 3.408 5.158 4.680 -0.056 -0.691 N1 7XV 15 7XV N4 N4 N 0 1 Y N N 7.851 4.494 9.105 1.983 3.016 1.010 N4 7XV 16 7XV O1 O1 O 0 1 N N N 9.418 5.611 5.913 0.483 -0.058 -0.043 O1 7XV 17 7XV C10 C13 C 0 1 N N N 10.461 6.510 6.381 -0.866 0.266 0.303 C10 7XV 18 7XV C11 C14 C 0 1 N N N 11.207 7.062 5.187 -1.778 -0.911 -0.048 C11 7XV 19 7XV C12 C15 C 0 1 Y N N 10.453 8.084 4.355 -3.200 -0.569 0.316 C12 7XV 20 7XV C14 C16 C 0 1 Y N N 9.519 8.700 2.211 -5.021 -0.653 1.869 C14 7XV 21 7XV C15 C17 C 0 1 Y N N 9.332 9.993 2.647 -5.816 0.048 0.981 C15 7XV 22 7XV C17 C18 C 0 1 Y N N 10.275 9.406 4.778 -3.994 0.139 -0.575 C17 7XV 23 7XV O2 O2 O 0 1 N N N 10.775 9.700 6.019 -3.491 0.526 -1.776 O2 7XV 24 7XV H9 H1 H 0 1 N N N 8.167 5.388 3.850 3.423 -2.113 -1.905 H9 7XV 25 7XV H8 H2 H 0 1 N N N 7.085 4.266 2.958 1.804 -1.554 -1.422 H8 7XV 26 7XV H11 H3 H 0 1 N N N 6.085 3.443 9.280 3.972 3.608 0.948 H11 7XV 27 7XV H16 H4 H 0 1 N N N 10.161 6.730 2.722 -3.097 -1.513 2.230 H16 7XV 28 7XV H10 H5 H 0 1 N N N 9.600 5.590 8.673 0.036 2.263 0.998 H10 7XV 29 7XV H21 H6 H 0 1 N N N 11.233 11.148 7.434 -5.235 0.623 -2.878 H21 7XV 30 7XV H20 H7 H 0 1 N N N 11.432 11.646 5.720 -4.697 2.159 -2.158 H20 7XV 31 7XV H22 H8 H 0 1 N N N 9.787 11.481 6.422 -3.843 1.490 -3.569 H22 7XV 32 7XV H19 H9 H 0 1 N N N 9.522 11.357 4.286 -5.926 0.993 -0.933 H19 7XV 33 7XV H1 H10 H 0 1 N N N 7.965 1.673 4.242 1.908 -2.899 2.016 H1 7XV 34 7XV H3 H11 H 0 1 N N N 7.866 1.929 2.467 2.245 -1.220 1.532 H3 7XV 35 7XV H2 H12 H 0 1 N N N 9.397 1.351 3.207 0.890 -2.105 0.790 H2 7XV 36 7XV H4 H13 H 0 1 N N N 9.646 3.472 4.397 3.848 -2.789 0.477 H4 7XV 37 7XV H6 H14 H 0 1 N N N 10.059 4.931 2.452 1.344 -3.979 -0.799 H6 7XV 38 7XV H5 H15 H 0 1 N N N 10.616 3.248 2.165 3.021 -4.428 -1.190 H5 7XV 39 7XV H7 H16 H 0 1 N N N 9.085 3.826 1.425 2.361 -4.773 0.427 H7 7XV 40 7XV H12 H17 H 0 1 N N N 11.159 5.960 7.030 -0.928 0.468 1.372 H12 7XV 41 7XV H13 H18 H 0 1 N N N 10.008 7.337 6.948 -1.181 1.149 -0.253 H13 7XV 42 7XV H14 H19 H 0 1 N N N 11.467 6.218 4.531 -1.716 -1.113 -1.117 H14 7XV 43 7XV H15 H20 H 0 1 N N N 12.128 7.538 5.554 -1.463 -1.793 0.508 H15 7XV 44 7XV H17 H21 H 0 1 N N N 9.249 8.427 1.202 -5.421 -0.960 2.824 H17 7XV 45 7XV H18 H22 H 0 1 N N N 8.904 10.729 1.983 -6.836 0.287 1.243 H18 7XV 46 # 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 7XV C14 C15 DOUB Y N 1 7XV C14 C13 SING Y N 2 7XV C3 C2 SING N N 3 7XV C15 C16 SING Y N 4 7XV C13 C12 DOUB Y N 5 7XV C1 C2 SING N N 6 7XV C2 C4 SING N N 7 7XV C4 C5 SING N N 8 7XV C16 C17 DOUB Y N 9 7XV C12 C17 SING Y N 10 7XV C12 C11 SING N N 11 7XV C17 O2 SING N N 12 7XV C5 N1 DOUB Y N 13 7XV C5 N3 SING Y N 14 7XV N1 N2 SING Y N 15 7XV C11 C10 SING N N 16 7XV O1 C10 SING N N 17 7XV O1 C7 SING N N 18 7XV O2 C18 SING N N 19 7XV N3 C7 SING Y N 20 7XV N3 C6 SING Y N 21 7XV N2 C6 DOUB Y N 22 7XV C7 C8 DOUB Y N 23 7XV C6 C9 SING Y N 24 7XV C8 N4 SING Y N 25 7XV C9 N4 DOUB Y N 26 7XV C4 H9 SING N N 27 7XV C4 H8 SING N N 28 7XV C9 H11 SING N N 29 7XV C13 H16 SING N N 30 7XV C8 H10 SING N N 31 7XV C18 H21 SING N N 32 7XV C18 H20 SING N N 33 7XV C18 H22 SING N N 34 7XV C16 H19 SING N N 35 7XV C1 H1 SING N N 36 7XV C1 H3 SING N N 37 7XV C1 H2 SING N N 38 7XV C2 H4 SING N N 39 7XV C3 H6 SING N N 40 7XV C3 H5 SING N N 41 7XV C3 H7 SING N N 42 7XV C10 H12 SING N N 43 7XV C10 H13 SING N N 44 7XV C11 H14 SING N N 45 7XV C11 H15 SING N N 46 7XV C14 H17 SING N N 47 7XV C15 H18 SING N N 48 # 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 7XV SMILES ACDLabs 12.01 "n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC" 7XV InChI InChI 1.03 "InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3" 7XV InChIKey InChI 1.03 VHLGQXDYVLGVOI-UHFFFAOYSA-N 7XV SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23" 7XV SMILES CACTVS 3.385 "COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23" 7XV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC" 7XV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC" # 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 7XV "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine" 7XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7XV "Create component" 2016-12-13 RCSB 7XV "Initial release" 2017-06-28 RCSB #