data_74K # _chem_comp.id 74K _chem_comp.name "4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-24 _chem_comp.pdbx_modified_date 2017-04-14 _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 401.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74K _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 5T2G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 74K C1 C1 C 0 1 N N N 15.942 -3.391 23.456 -4.879 1.549 -1.594 C1 74K 1 74K C2 C2 C 0 1 N N N 14.562 -3.589 22.806 -4.380 0.272 -0.917 C2 74K 2 74K C3 C3 C 0 1 N N N 15.482 -4.795 23.060 -5.017 0.202 -2.307 C3 74K 3 74K N6 N1 N 0 1 Y N N 8.389 -5.293 26.287 1.526 3.124 0.620 N6 74K 4 74K C7 C4 C 0 1 Y N N 8.392 -6.571 25.931 2.696 2.506 0.539 C7 74K 5 74K C8 C5 C 0 1 Y N N 9.478 -7.105 25.181 2.753 1.168 0.114 C8 74K 6 74K C11 C6 C 0 1 Y N N 9.538 -8.493 24.621 4.059 0.472 0.023 C11 74K 7 74K C12 C7 C 0 1 Y N N 11.548 -4.081 24.741 -0.785 0.446 -0.479 C12 74K 8 74K C14 C8 C 0 1 Y N N 13.355 -3.476 23.711 -2.889 0.071 -0.823 C14 74K 9 74K C19 C9 C 0 1 Y N N 13.052 -2.669 21.016 -4.712 -0.109 1.535 C19 74K 10 74K C20 C10 C 0 1 Y N N 12.796 -2.244 19.716 -5.450 -0.592 2.599 C20 74K 11 74K C21 C11 C 0 1 Y N N 13.792 -2.324 18.745 -6.657 -1.226 2.372 C21 74K 12 74K C22 C12 C 0 1 Y N N 15.061 -2.794 19.087 -7.127 -1.376 1.081 C22 74K 13 74K C24 C13 C 0 1 Y N N 10.235 -8.868 23.498 4.289 -0.846 0.282 C24 74K 14 74K N25 N2 N 0 1 Y N N 10.031 -10.202 23.268 5.613 -1.078 0.075 N25 74K 15 74K N26 N3 N 0 1 Y N N 9.154 -10.645 24.270 6.208 0.127 -0.321 N26 74K 16 74K C27 C14 C 0 1 Y N N 8.860 -9.648 25.064 5.290 1.053 -0.354 C27 74K 17 74K N29 N4 N 0 1 N N N 10.235 -12.292 22.206 7.566 -2.353 -0.015 N29 74K 18 74K C4 C15 C 0 1 Y N N 10.424 -4.964 25.173 0.466 1.158 -0.122 C4 74K 19 74K C5 C16 C 0 1 Y N N 9.367 -4.470 25.938 0.415 2.485 0.300 C5 74K 20 74K N9 N5 N 0 1 Y N N 10.438 -6.256 24.814 1.636 0.530 -0.206 N9 74K 21 74K N10 N6 N 0 1 N N N 7.317 -7.317 26.342 3.863 3.179 0.875 N10 74K 22 74K N13 N7 N 0 1 Y N N 12.523 -4.456 23.904 -2.019 0.967 -0.442 N13 74K 23 74K N15 N8 N 0 1 Y N N 12.933 -2.413 24.441 -2.227 -1.064 -1.113 N15 74K 24 74K N16 N9 N 0 1 Y N N 11.760 -2.830 25.088 -0.866 -0.801 -0.890 N16 74K 25 74K C17 C17 C 0 1 N N N 13.518 -1.071 24.557 -2.812 -2.326 -1.574 C17 74K 26 74K C18 C18 C 0 1 Y N N 14.316 -3.150 21.372 -5.181 -0.260 0.243 C18 74K 27 74K C23 C19 C 0 1 Y N N 15.322 -3.208 20.392 -6.389 -0.893 0.016 C23 74K 28 74K C28 C20 C 0 1 N N N 10.559 -10.985 22.269 6.243 -2.260 0.224 C28 74K 29 74K O30 O1 O 0 1 N N N 11.347 -10.579 21.430 5.619 -3.241 0.575 O30 74K 30 74K H1 H1 H 0 1 N N N 16.749 -2.898 22.894 -5.788 2.005 -1.201 H1 74K 31 74K H2 H2 H 0 1 N N N 16.015 -3.116 24.519 -4.130 2.244 -1.972 H2 74K 32 74K H3 H3 H 0 1 N N N 15.224 -5.529 23.838 -6.015 -0.228 -2.382 H3 74K 33 74K H4 H4 H 0 1 N N N 15.958 -5.311 22.213 -4.357 0.011 -3.154 H4 74K 34 74K H5 H5 H 0 1 N N N 12.267 -2.627 21.757 -3.771 0.389 1.712 H5 74K 35 74K H6 H6 H 0 1 N N N 11.823 -1.851 19.459 -5.083 -0.475 3.608 H6 74K 36 74K H7 H7 H 0 1 N N N 13.582 -2.023 17.729 -7.234 -1.603 3.204 H7 74K 37 74K H8 H8 H 0 1 N N N 15.840 -2.837 18.341 -8.070 -1.872 0.903 H8 74K 38 74K H9 H9 H 0 1 N N N 10.846 -8.215 22.893 3.555 -1.574 0.596 H9 74K 39 74K H10 H10 H 0 1 N N N 8.204 -9.701 25.920 5.444 2.087 -0.627 H10 74K 40 74K H11 H11 H 0 1 N N N 10.636 -12.873 21.498 8.065 -1.570 -0.295 H11 74K 41 74K H12 H12 H 0 1 N N N 9.594 -12.681 22.868 8.020 -3.204 0.093 H12 74K 42 74K H13 H13 H 0 1 N N N 9.346 -3.434 26.241 -0.536 2.992 0.367 H13 74K 43 74K H14 H14 H 0 1 N N N 6.689 -6.739 26.863 3.822 4.103 1.168 H14 74K 44 74K H15 H15 H 0 1 N N N 6.843 -7.687 25.543 4.718 2.726 0.816 H15 74K 45 74K H16 H16 H 0 1 N N N 12.896 -0.456 25.224 -2.775 -2.368 -2.662 H16 74K 46 74K H17 H17 H 0 1 N N N 14.534 -1.149 24.972 -2.247 -3.161 -1.158 H17 74K 47 74K H18 H18 H 0 1 N N N 13.563 -0.603 23.562 -3.849 -2.389 -1.243 H18 74K 48 74K H19 H19 H 0 1 N N N 16.304 -3.576 20.652 -6.756 -1.011 -0.993 H19 74K 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 74K C21 C22 DOUB Y N 1 74K C21 C20 SING Y N 2 74K C22 C23 SING Y N 3 74K C20 C19 DOUB Y N 4 74K C23 C18 DOUB Y N 5 74K C19 C18 SING Y N 6 74K C18 C2 SING N N 7 74K O30 C28 DOUB N N 8 74K N29 C28 SING N N 9 74K C28 N25 SING N N 10 74K C2 C3 SING N N 11 74K C2 C1 SING N N 12 74K C2 C14 SING N N 13 74K C3 C1 SING N N 14 74K N25 C24 SING Y N 15 74K N25 N26 SING Y N 16 74K C24 C11 DOUB Y N 17 74K C14 N13 DOUB Y N 18 74K C14 N15 SING Y N 19 74K N13 C12 SING Y N 20 74K N26 C27 DOUB Y N 21 74K N15 C17 SING N N 22 74K N15 N16 SING Y N 23 74K C11 C27 SING Y N 24 74K C11 C8 SING N N 25 74K C12 N16 DOUB Y N 26 74K C12 C4 SING N N 27 74K N9 C4 DOUB Y N 28 74K N9 C8 SING Y N 29 74K C4 C5 SING Y N 30 74K C8 C7 DOUB Y N 31 74K C7 N6 SING Y N 32 74K C7 N10 SING N N 33 74K C5 N6 DOUB Y N 34 74K C1 H1 SING N N 35 74K C1 H2 SING N N 36 74K C3 H3 SING N N 37 74K C3 H4 SING N N 38 74K C19 H5 SING N N 39 74K C20 H6 SING N N 40 74K C21 H7 SING N N 41 74K C22 H8 SING N N 42 74K C24 H9 SING N N 43 74K C27 H10 SING N N 44 74K N29 H11 SING N N 45 74K N29 H12 SING N N 46 74K C5 H13 SING N N 47 74K N10 H14 SING N N 48 74K N10 H15 SING N N 49 74K C17 H16 SING N N 50 74K C17 H17 SING N N 51 74K C17 H18 SING N N 52 74K C23 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 74K InChI InChI 1.03 "InChI=1S/C20H19N9O/c1-28-18(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-16(21)15(25-14)12-9-24-29(11-12)19(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)" 74K InChIKey InChI 1.03 FIICMSQLNYXQBM-UHFFFAOYSA-N 74K SMILES_CANONICAL CACTVS 3.385 "Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O" 74K SMILES CACTVS 3.385 "Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O" 74K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)C(=O)N)N)C4(CC4)c5ccccc5" 74K SMILES "OpenEye OEToolkits" 2.0.5 "Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)C(=O)N)N)C4(CC4)c5ccccc5" # 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 74K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-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 74K "Create component" 2016-08-24 EBI 74K "Initial release" 2017-04-19 RCSB #