data_N61 # _chem_comp.id N61 _chem_comp.name "1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-10 _chem_comp.pdbx_modified_date 2012-12-14 _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 365.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N61 _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 4EYJ _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 N61 O1 O1 O 0 1 N N N -12.923 12.282 -26.466 1.171 -0.001 -0.167 O1 N61 1 N61 C9 C9 C 0 1 N N N -13.896 11.529 -26.550 1.210 1.197 0.036 C9 N61 2 N61 N3 N3 N 0 1 N N N -14.922 11.517 -25.502 2.394 1.806 0.250 N3 N61 3 N61 C8 C8 C 0 1 Y N N -14.839 12.420 -24.336 3.573 1.061 0.239 C8 N61 4 N61 C7 C7 C 0 1 Y N N -14.426 13.738 -24.355 3.676 -0.278 0.019 C7 N61 5 N61 C2 C2 C 0 1 Y N N -14.528 14.217 -23.014 5.029 -0.621 0.092 C2 N61 6 N61 C3 C3 C 0 1 N N N -14.172 15.635 -22.533 5.600 -2.004 -0.090 C3 N61 7 N61 C6 C6 C 0 1 N N N -12.749 15.967 -22.943 4.757 -3.011 0.694 C6 N61 8 N61 C5 C5 C 0 1 N N N -14.321 15.703 -21.062 5.583 -2.371 -1.575 C5 N61 9 N61 C4 C4 C 0 1 N N N -15.115 16.608 -23.173 7.040 -2.033 0.426 C4 N61 10 N61 N2 N2 N 0 1 Y N N -14.983 13.216 -22.259 5.715 0.464 0.345 N2 N61 11 N61 N1 N1 N 0 1 Y N N -15.192 12.099 -23.059 4.822 1.539 0.437 N1 N61 12 N61 C1 C1 C 0 1 N N N -15.687 10.786 -22.626 5.179 2.935 0.704 C1 N61 13 N61 N4 N4 N 0 1 N N N -14.102 10.616 -27.659 0.071 1.918 0.042 N4 N61 14 N61 C10 C10 C 0 1 Y N N -13.228 10.438 -28.806 -1.143 1.311 -0.303 C10 N61 15 N61 C20 C20 C 0 1 Y N N -11.899 10.761 -28.819 -1.386 -0.009 0.052 C20 N61 16 N61 C19 C19 C 0 1 Y N N -11.132 10.551 -29.995 -2.583 -0.607 -0.289 C19 N61 17 N61 C13 C13 C 0 1 Y N N -11.739 10.021 -31.139 -3.544 0.112 -0.986 C13 N61 18 N61 C12 C12 C 0 1 Y N N -13.066 9.691 -31.117 -3.302 1.431 -1.341 C12 N61 19 N61 C11 C11 C 0 1 Y N N -13.826 9.902 -29.953 -2.108 2.032 -0.995 C11 N61 20 N61 O2 O2 O 0 1 N N N -11.029 9.782 -32.291 -4.720 -0.479 -1.327 O2 N61 21 N61 C14 C14 C 0 1 Y N N -10.700 10.922 -33.025 -5.673 -0.600 -0.368 C14 N61 22 N61 C18 C18 C 0 1 Y N N -9.604 10.861 -33.904 -5.405 -0.251 0.953 C18 N61 23 N61 C17 C17 C 0 1 Y N N -9.275 11.960 -34.629 -6.403 -0.383 1.898 C17 N61 24 N61 N5 N5 N 0 1 Y N N -9.999 13.113 -34.509 -7.597 -0.833 1.561 N5 N61 25 N61 C16 C16 C 0 1 Y N N -11.068 13.203 -33.663 -7.889 -1.174 0.320 C16 N61 26 N61 C15 C15 C 0 1 Y N N -11.434 12.134 -32.924 -6.946 -1.071 -0.682 C15 N61 27 N61 H1 H1 H 0 1 N N N -15.693 10.885 -25.578 2.425 2.761 0.413 H1 N61 28 N61 H2 H2 H 0 1 N N N -14.091 14.297 -25.216 2.858 -0.956 -0.176 H2 N61 29 N61 H3 H3 H 0 1 N N N -12.056 15.253 -22.474 3.731 -2.991 0.326 H3 N61 30 N61 H4 H4 H 0 1 N N N -12.658 15.901 -24.037 5.170 -4.011 0.562 H4 N61 31 N61 H5 H5 H 0 1 N N N -12.502 16.988 -22.615 4.769 -2.750 1.752 H5 N61 32 N61 H6 H6 H 0 1 N N N -13.630 14.990 -20.590 6.184 -1.653 -2.134 H6 N61 33 N61 H7 H7 H 0 1 N N N -14.089 16.721 -20.717 5.996 -3.371 -1.707 H7 N61 34 N61 H8 H8 H 0 1 N N N -15.355 15.449 -20.786 4.557 -2.350 -1.943 H8 N61 35 N61 H9 H9 H 0 1 N N N -14.873 17.628 -22.839 7.052 -1.771 1.485 H9 N61 36 N61 H10 H10 H 0 1 N N N -15.017 16.548 -24.267 7.453 -3.033 0.295 H10 N61 37 N61 H11 H11 H 0 1 N N N -16.147 16.362 -22.883 7.641 -1.315 -0.132 H11 N61 38 N61 H12 H12 H 0 1 N N N -15.878 10.804 -21.543 5.171 3.113 1.779 H12 N61 39 N61 H13 H13 H 0 1 N N N -16.621 10.552 -23.159 6.174 3.138 0.309 H13 N61 40 N61 H14 H14 H 0 1 N N N -14.933 10.017 -22.852 4.456 3.593 0.222 H14 N61 41 N61 H15 H15 H 0 1 N N N -14.928 10.053 -27.631 0.093 2.857 0.286 H15 N61 42 N61 H16 H16 H 0 1 N N N -11.434 11.175 -27.936 -0.638 -0.569 0.594 H16 N61 43 N61 H17 H17 H 0 1 N N N -10.081 10.800 -30.007 -2.772 -1.634 -0.013 H17 N61 44 N61 H18 H18 H 0 1 N N N -13.531 9.268 -31.995 -4.050 1.990 -1.883 H18 N61 45 N61 H19 H19 H 0 1 N N N -14.876 9.649 -29.944 -1.920 3.059 -1.271 H19 N61 46 N61 H20 H20 H 0 1 N N N -9.031 9.951 -34.001 -4.430 0.118 1.236 H20 N61 47 N61 H21 H21 H 0 1 N N N -8.434 11.923 -35.306 -6.204 -0.115 2.924 H21 N61 48 N61 H22 H22 H 0 1 N N N -11.620 14.128 -33.585 -8.878 -1.539 0.086 H22 N61 49 N61 H23 H23 H 0 1 N N N -12.282 12.200 -32.258 -7.193 -1.347 -1.696 H23 N61 50 # 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 N61 C17 N5 DOUB Y N 1 N61 C17 C18 SING Y N 2 N61 N5 C16 SING Y N 3 N61 C18 C14 DOUB Y N 4 N61 C16 C15 DOUB Y N 5 N61 C14 C15 SING Y N 6 N61 C14 O2 SING N N 7 N61 O2 C13 SING N N 8 N61 C13 C12 DOUB Y N 9 N61 C13 C19 SING Y N 10 N61 C12 C11 SING Y N 11 N61 C19 C20 DOUB Y N 12 N61 C11 C10 DOUB Y N 13 N61 C20 C10 SING Y N 14 N61 C10 N4 SING N N 15 N61 N4 C9 SING N N 16 N61 C9 O1 DOUB N N 17 N61 C9 N3 SING N N 18 N61 N3 C8 SING N N 19 N61 C7 C8 DOUB Y N 20 N61 C7 C2 SING Y N 21 N61 C8 N1 SING Y N 22 N61 C4 C3 SING N N 23 N61 N1 C1 SING N N 24 N61 N1 N2 SING Y N 25 N61 C2 C3 SING N N 26 N61 C2 N2 DOUB Y N 27 N61 C6 C3 SING N N 28 N61 C3 C5 SING N N 29 N61 N3 H1 SING N N 30 N61 C7 H2 SING N N 31 N61 C6 H3 SING N N 32 N61 C6 H4 SING N N 33 N61 C6 H5 SING N N 34 N61 C5 H6 SING N N 35 N61 C5 H7 SING N N 36 N61 C5 H8 SING N N 37 N61 C4 H9 SING N N 38 N61 C4 H10 SING N N 39 N61 C4 H11 SING N N 40 N61 C1 H12 SING N N 41 N61 C1 H13 SING N N 42 N61 C1 H14 SING N N 43 N61 N4 H15 SING N N 44 N61 C20 H16 SING N N 45 N61 C19 H17 SING N N 46 N61 C12 H18 SING N N 47 N61 C11 H19 SING N N 48 N61 C18 H20 SING N N 49 N61 C17 H21 SING N N 50 N61 C16 H22 SING N N 51 N61 C15 H23 SING N N 52 # 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 N61 SMILES ACDLabs 12.01 "O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Oc2ccncc2)cc3" N61 InChI InChI 1.03 "InChI=1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)" N61 InChIKey InChI 1.03 MHSLDASSAFCCDO-UHFFFAOYSA-N N61 SMILES_CANONICAL CACTVS 3.370 "Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C" N61 SMILES CACTVS 3.370 "Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C" N61 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Oc3ccncc3" N61 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Oc3ccncc3" # 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 N61 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea" N61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N61 "Create component" 2012-05-10 RCSB N61 "Initial release" 2012-12-14 RCSB #