data_G4E # _chem_comp.id G4E _chem_comp.name "~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-24 _chem_comp.pdbx_modified_date 2019-09-13 _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 357.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4E _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 6HH1 _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 G4E C1 C1 C 0 1 Y N N 56.052 31.391 14.243 7.198 0.163 -0.263 C1 G4E 1 G4E C2 C2 C 0 1 Y N N 57.391 32.047 16.113 5.861 2.039 0.398 C2 G4E 2 G4E C3 C3 C 0 1 Y N N 54.995 31.089 15.103 6.055 -0.589 -0.453 C3 G4E 3 G4E C4 C4 C 0 1 Y N N 56.353 31.747 16.969 4.714 1.293 0.210 C4 G4E 4 G4E C5 C5 C 0 1 Y N N 55.144 31.261 16.484 4.807 -0.026 -0.216 C5 G4E 5 G4E C6 C6 C 0 1 Y N N 56.817 35.083 25.155 -7.441 -0.345 0.307 C6 G4E 6 G4E C7 C7 C 0 1 Y N N 55.883 36.108 25.291 -6.061 -0.262 0.138 C7 G4E 7 G4E C8 C8 C 0 1 Y N N 58.015 35.179 25.828 -8.265 0.361 -0.545 C8 G4E 8 G4E C9 C9 C 0 1 Y N N 56.140 37.208 26.070 -5.569 0.536 -0.892 C9 G4E 9 G4E N2 N1 N 0 1 Y N N 54.374 32.506 19.316 1.222 -0.934 -0.064 N2 G4E 10 G4E C20 C10 C 0 1 N N N 55.933 31.209 12.746 8.551 -0.446 -0.526 C20 G4E 11 G4E C19 C11 C 0 1 N N N 53.704 30.566 14.498 6.161 -2.019 -0.916 C19 G4E 12 G4E C C12 C 0 1 Y N N 57.247 31.867 14.751 7.101 1.475 0.161 C G4E 13 G4E N4 N2 N 0 1 N N N 54.035 31.052 17.346 3.649 -0.784 -0.407 N4 G4E 14 G4E C18 C13 C 0 1 Y N N 53.717 31.588 18.597 2.417 -0.273 -0.032 C18 G4E 15 G4E N3 N3 N 0 1 Y N N 52.656 31.167 19.273 2.181 0.937 0.421 N3 G4E 16 G4E N1 N4 N 0 1 Y N N 52.637 31.757 20.393 0.929 1.078 0.672 N1 G4E 17 G4E C17 C14 C 0 1 Y N N 53.697 32.567 20.459 0.289 -0.035 0.395 C17 G4E 18 G4E C11 C15 C 0 1 Y N N 53.989 33.442 21.594 -1.163 -0.273 0.543 C11 G4E 19 G4E C13 C16 C 0 1 Y N N 54.347 34.720 21.330 -1.706 -1.515 0.205 C13 G4E 20 G4E C15 C17 C 0 1 Y N N 54.579 35.618 22.341 -3.059 -1.734 0.345 C15 G4E 21 G4E C16 C18 C 0 1 Y N N 54.409 35.210 23.647 -3.883 -0.721 0.820 C16 G4E 22 G4E C14 C19 C 0 1 Y N N 54.069 33.930 23.929 -3.347 0.515 1.157 C14 G4E 23 G4E C12 C20 C 0 1 Y N N 53.827 33.032 22.910 -1.993 0.740 1.025 C12 G4E 24 G4E O O1 O 0 1 N N N 54.685 36.047 24.677 -5.217 -0.941 0.956 O G4E 25 G4E C10 C21 C 0 1 Y N N 57.347 37.291 26.750 -6.459 1.211 -1.702 C10 G4E 26 G4E N N5 N 0 1 Y N N 58.274 36.281 26.610 -7.761 1.106 -1.510 N G4E 27 G4E H1 H1 H 0 1 N N N 58.322 32.425 16.509 5.789 3.065 0.729 H1 G4E 28 G4E H2 H2 H 0 1 N N N 56.481 31.892 18.032 3.746 1.734 0.396 H2 G4E 29 G4E H3 H3 H 0 1 N N N 56.605 34.227 24.532 -7.860 -0.957 1.092 H3 G4E 30 G4E H4 H4 H 0 1 N N N 58.749 34.391 25.742 -9.336 0.302 -0.421 H4 G4E 31 G4E H5 H5 H 0 1 N N N 55.411 38.001 26.153 -4.505 0.626 -1.055 H5 G4E 32 G4E H6 H6 H 0 1 N N N 55.187 33.026 19.054 1.065 -1.846 -0.354 H6 G4E 33 G4E H7 H7 H 0 1 N N N 56.254 30.193 12.473 8.927 -0.905 0.389 H7 G4E 34 G4E H8 H8 H 0 1 N N N 54.887 31.357 12.441 8.464 -1.204 -1.304 H8 G4E 35 G4E H9 H9 H 0 1 N N N 56.572 31.945 12.235 9.242 0.332 -0.852 H9 G4E 36 G4E H10 H10 H 0 1 N N N 53.745 29.468 14.439 6.231 -2.678 -0.050 H10 G4E 37 G4E H11 H11 H 0 1 N N N 52.855 30.868 15.129 5.278 -2.279 -1.500 H11 G4E 38 G4E H12 H12 H 0 1 N N N 53.577 30.983 13.488 7.051 -2.136 -1.534 H12 G4E 39 G4E H13 H13 H 0 1 N N N 58.065 32.097 14.085 7.997 2.061 0.309 H13 G4E 40 G4E H14 H14 H 0 1 N N N 53.359 30.404 16.994 3.707 -1.668 -0.803 H14 G4E 41 G4E H15 H15 H 0 1 N N N 54.452 35.039 20.304 -1.066 -2.302 -0.165 H15 G4E 42 G4E H16 H16 H 0 1 N N N 54.890 36.628 22.118 -3.480 -2.693 0.084 H16 G4E 43 G4E H17 H17 H 0 1 N N N 53.987 33.610 24.957 -3.990 1.299 1.526 H17 G4E 44 G4E H18 H18 H 0 1 N N N 53.515 32.022 23.134 -1.576 1.700 1.291 H18 G4E 45 G4E H19 H19 H 0 1 N N N 57.558 38.140 27.383 -6.087 1.832 -2.503 H19 G4E 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 G4E C20 C1 SING N N 1 G4E C1 C DOUB Y N 2 G4E C1 C3 SING Y N 3 G4E C19 C3 SING N N 4 G4E C C2 SING Y N 5 G4E C3 C5 DOUB Y N 6 G4E C2 C4 DOUB Y N 7 G4E C5 C4 SING Y N 8 G4E C5 N4 SING N N 9 G4E N4 C18 SING N N 10 G4E C18 N3 DOUB Y N 11 G4E C18 N2 SING Y N 12 G4E N3 N1 SING Y N 13 G4E N2 C17 SING Y N 14 G4E N1 C17 DOUB Y N 15 G4E C17 C11 SING N N 16 G4E C13 C11 DOUB Y N 17 G4E C13 C15 SING Y N 18 G4E C11 C12 SING Y N 19 G4E C15 C16 DOUB Y N 20 G4E C12 C14 DOUB Y N 21 G4E C16 C14 SING Y N 22 G4E C16 O SING N N 23 G4E O C7 SING N N 24 G4E C6 C7 DOUB Y N 25 G4E C6 C8 SING Y N 26 G4E C7 C9 SING Y N 27 G4E C8 N DOUB Y N 28 G4E C9 C10 DOUB Y N 29 G4E N C10 SING Y N 30 G4E C2 H1 SING N N 31 G4E C4 H2 SING N N 32 G4E C6 H3 SING N N 33 G4E C8 H4 SING N N 34 G4E C9 H5 SING N N 35 G4E N2 H6 SING N N 36 G4E C20 H7 SING N N 37 G4E C20 H8 SING N N 38 G4E C20 H9 SING N N 39 G4E C19 H10 SING N N 40 G4E C19 H11 SING N N 41 G4E C19 H12 SING N N 42 G4E C H13 SING N N 43 G4E N4 H14 SING N N 44 G4E C13 H15 SING N N 45 G4E C15 H16 SING N N 46 G4E C14 H17 SING N N 47 G4E C12 H18 SING N N 48 G4E C10 H19 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 G4E InChI InChI 1.03 "InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)" G4E InChIKey InChI 1.03 FRUZWHLTFSTCFH-UHFFFAOYSA-N G4E SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C" G4E SMILES CACTVS 3.385 "Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C" G4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4" G4E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4" # _pdbx_chem_comp_identifier.comp_id G4E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-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 G4E "Create component" 2018-08-24 EBI G4E "Initial release" 2019-09-18 RCSB ##