data_74O # _chem_comp.id 74O _chem_comp.name "5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N8" _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 358.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74O _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 5T2B _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 74O C1 C1 C 0 1 Y N N -2.190 -51.417 18.688 -6.217 1.256 -1.915 C1 74O 1 74O C2 C2 C 0 1 Y N N -2.313 -50.390 19.598 -4.884 1.120 -2.255 C2 74O 2 74O C3 C3 C 0 1 Y N N -2.557 -52.692 19.067 -6.680 0.747 -0.717 C3 74O 3 74O C7 C4 C 0 1 Y N N -4.338 -47.040 25.820 1.600 -1.987 -0.488 C7 74O 4 74O C8 C5 C 0 1 Y N N -8.812 -48.015 23.898 4.809 1.981 -0.220 C8 74O 5 74O C9 C6 C 0 1 Y N N -8.287 -47.035 24.713 4.819 0.628 -0.033 C9 74O 6 74O C10 C7 C 0 1 Y N N -3.197 -51.908 21.269 -4.477 -0.034 -0.198 C10 74O 7 74O C11 C8 C 0 1 Y N N -4.903 -48.081 25.124 1.407 -0.698 0.003 C11 74O 8 74O C12 C9 C 0 1 Y N N -6.908 -47.019 25.156 3.661 -0.286 -0.183 C12 74O 9 74O C13 C10 C 0 1 Y N N -6.341 -45.959 25.839 3.850 -1.585 -0.683 C13 74O 10 74O C14 C11 C 0 1 Y N N -4.108 -49.196 24.682 0.044 -0.241 0.370 C14 74O 11 74O C15 C12 C 0 1 Y N N -3.628 -50.926 23.579 -2.097 -0.269 0.688 C15 74O 12 74O C16 C13 C 0 1 N N N -4.910 -53.056 22.799 -4.077 -1.186 2.095 C16 74O 13 74O C19 C14 C 0 1 N N N -1.170 -50.995 24.242 -2.461 2.057 1.568 C19 74O 14 74O N23 N1 N 0 1 Y N N -4.647 -50.141 23.853 -1.075 -0.972 0.279 N23 74O 15 74O N25 N2 N 0 1 Y N N -10.119 -47.673 23.691 6.058 2.433 0.008 N25 74O 16 74O N26 N3 N 0 1 Y N N -2.529 -50.478 24.253 -1.654 0.949 1.050 N26 74O 17 74O C4 C15 C 0 1 Y N N -2.808 -50.640 20.861 -4.014 0.475 -1.396 C4 74O 18 74O C5 C16 C 0 1 Y N N -3.050 -52.926 20.337 -5.810 0.101 0.142 C5 74O 19 74O C6 C17 C 0 1 Y N N -9.365 -46.140 24.914 6.130 0.260 0.329 C6 74O 20 74O C17 C18 C 0 1 N N N -3.578 -53.459 23.357 -3.776 -2.223 1.010 C17 74O 21 74O C18 C19 C 0 1 N N N -3.724 -52.141 22.646 -3.529 -0.738 0.739 C18 74O 22 74O N20 N4 N 0 1 Y N N -5.044 -45.972 26.193 2.812 -2.399 -0.815 N20 74O 23 74O N21 N5 N 0 1 Y N N -10.481 -46.529 24.287 6.865 1.340 0.346 N21 74O 24 74O N22 N6 N 0 1 Y N N -6.198 -48.087 24.781 2.443 0.124 0.145 N22 74O 25 74O N24 N7 N 0 1 Y N N -2.807 -49.371 24.956 -0.265 0.947 0.842 N24 74O 26 74O N27 N8 N 0 1 N N N -7.103 -44.849 26.209 5.121 -2.015 -1.038 N27 74O 27 74O H1 H1 H 0 1 N N N -1.812 -51.227 17.694 -6.896 1.765 -2.584 H1 74O 28 74O H2 H2 H 0 1 N N N -2.021 -49.387 19.322 -4.522 1.518 -3.192 H2 74O 29 74O H3 H3 H 0 1 N N N -2.459 -53.510 18.369 -7.721 0.853 -0.451 H3 74O 30 74O H4 H4 H 0 1 N N N -3.289 -47.088 26.073 0.757 -2.653 -0.597 H4 74O 31 74O H5 H5 H 0 1 N N N -8.296 -48.878 23.503 3.957 2.579 -0.505 H5 74O 32 74O H6 H6 H 0 1 N N N -5.731 -52.783 23.478 -5.124 -0.972 2.310 H6 74O 33 74O H7 H7 H 0 1 N N N -5.319 -53.578 21.921 -3.403 -1.142 2.950 H7 74O 34 74O H8 H8 H 0 1 N N N -0.527 -50.350 24.859 -2.439 2.043 2.658 H8 74O 35 74O H9 H9 H 0 1 N N N -1.163 -52.017 24.649 -2.053 3.002 1.209 H9 74O 36 74O H10 H10 H 0 1 N N N -0.792 -51.009 23.209 -3.489 1.950 1.224 H10 74O 37 74O H11 H11 H 0 1 N N N -10.748 -48.226 23.145 6.348 3.357 -0.051 H11 74O 38 74O H12 H12 H 0 1 N N N -2.896 -49.819 21.557 -2.973 0.368 -1.662 H12 74O 39 74O H13 H13 H 0 1 N N N -3.329 -53.932 20.613 -6.172 -0.296 1.079 H13 74O 40 74O H14 H14 H 0 1 N N N -9.294 -45.241 25.509 6.470 -0.742 0.547 H14 74O 41 74O H15 H15 H 0 1 N N N -3.010 -54.276 22.888 -2.904 -2.861 1.153 H15 74O 42 74O H16 H16 H 0 1 N N N -3.422 -53.482 24.446 -4.625 -2.691 0.512 H16 74O 43 74O H17 H17 H 0 1 N N N -6.528 -44.201 26.709 5.880 -1.419 -0.941 H17 74O 44 74O H18 H18 H 0 1 N N N -7.468 -44.407 25.389 5.251 -2.912 -1.383 H18 74O 45 # 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 74O C1 C3 DOUB Y N 1 74O C1 C2 SING Y N 2 74O C3 C5 SING Y N 3 74O C2 C4 DOUB Y N 4 74O C5 C10 DOUB Y N 5 74O C4 C10 SING Y N 6 74O C10 C18 SING N N 7 74O C18 C16 SING N N 8 74O C18 C17 SING N N 9 74O C18 C15 SING N N 10 74O C16 C17 SING N N 11 74O C15 N23 DOUB Y N 12 74O C15 N26 SING Y N 13 74O N25 C8 SING Y N 14 74O N25 N21 SING Y N 15 74O N23 C14 SING Y N 16 74O C8 C9 DOUB Y N 17 74O C19 N26 SING N N 18 74O N26 N24 SING Y N 19 74O N21 C6 DOUB Y N 20 74O C14 N24 DOUB Y N 21 74O C14 C11 SING N N 22 74O C9 C6 SING Y N 23 74O C9 C12 SING N N 24 74O N22 C11 DOUB Y N 25 74O N22 C12 SING Y N 26 74O C11 C7 SING Y N 27 74O C12 C13 DOUB Y N 28 74O C7 N20 DOUB Y N 29 74O C13 N20 SING Y N 30 74O C13 N27 SING N N 31 74O C1 H1 SING N N 32 74O C2 H2 SING N N 33 74O C3 H3 SING N N 34 74O C7 H4 SING N N 35 74O C8 H5 SING N N 36 74O C16 H6 SING N N 37 74O C16 H7 SING N N 38 74O C19 H8 SING N N 39 74O C19 H9 SING N N 40 74O C19 H10 SING N N 41 74O N25 H11 SING N N 42 74O C4 H12 SING N N 43 74O C5 H13 SING N N 44 74O C6 H14 SING N N 45 74O C17 H15 SING N N 46 74O C17 H16 SING N N 47 74O N27 H17 SING N N 48 74O N27 H18 SING N N 49 # 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 74O InChI InChI 1.03 "InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)" 74O InChIKey InChI 1.03 RJOTUMAUCUPABW-UHFFFAOYSA-N 74O SMILES_CANONICAL CACTVS 3.385 "Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5" 74O SMILES CACTVS 3.385 "Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5" 74O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5" 74O SMILES "OpenEye OEToolkits" 2.0.5 "Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)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 74O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 74O "Create component" 2016-08-24 EBI 74O "Initial release" 2017-04-19 RCSB #