data_N58 # _chem_comp.id N58 _chem_comp.name "1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-13 _chem_comp.pdbx_modified_date 2016-07-01 _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 381.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N58 _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 4MOX _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 N58 O1 O1 O 0 1 N N N -13.086 12.102 -26.395 1.463 -0.090 -0.177 O1 N58 1 N58 C9 C9 C 0 1 N N N -14.140 11.478 -26.480 1.451 1.125 -0.145 C9 N58 2 N58 N3 N3 N 0 1 N N N -15.119 11.694 -25.408 2.606 1.807 -0.004 N3 N58 3 N58 C8 C8 C 0 1 Y N N -14.985 12.528 -24.266 3.813 1.118 0.105 C8 N58 4 N58 C7 C7 C 0 1 Y N N -14.504 13.827 -24.118 3.973 -0.234 0.084 C7 N58 5 N58 C2 C2 C 0 1 Y N N -14.571 14.218 -22.744 5.337 -0.506 0.220 C2 N58 6 N58 C3 C3 C 0 1 N N N -14.162 15.564 -22.151 5.965 -1.875 0.247 C3 N58 7 N58 C6 C6 C 0 1 N N N -12.819 16.055 -22.694 5.150 -2.793 1.161 C6 N58 8 N58 C5 C5 C 0 1 N N N -14.033 15.532 -20.636 5.987 -2.454 -1.169 C5 N58 9 N58 C4 C4 C 0 1 N N N -15.157 16.655 -22.505 7.397 -1.769 0.777 C4 N58 10 N58 N2 N2 N 0 1 Y N N -15.101 13.172 -22.048 5.976 0.632 0.320 N2 N58 11 N58 N1 N1 N 0 1 Y N N -15.338 12.158 -22.961 5.040 1.671 0.245 N1 N58 12 N58 C1 C1 C 0 1 N N N -15.921 10.843 -22.579 5.336 3.105 0.310 C1 N58 13 N58 N4 N4 N 0 1 N N N -14.357 10.594 -27.588 0.285 1.791 -0.255 N4 N58 14 N58 C10 C10 C 0 1 Y N N -13.502 10.281 -28.704 -0.901 1.090 -0.512 C10 N58 15 N58 C20 C20 C 0 1 Y N N -12.103 10.285 -28.657 -1.092 -0.173 0.032 C20 N58 16 N58 C19 C19 C 0 1 Y N N -11.273 9.966 -29.753 -2.260 -0.865 -0.221 C19 N58 17 N58 C13 C13 C 0 1 Y N N -11.791 9.589 -30.979 -3.244 -0.296 -1.019 C13 N58 18 N58 C12 C12 C 0 1 Y N N -13.170 9.576 -31.064 -3.053 0.968 -1.563 C12 N58 19 N58 C11 C11 C 0 1 Y N N -13.988 9.889 -29.972 -1.887 1.661 -1.306 C11 N58 20 N58 S S S 0 1 N N N -10.777 9.191 -32.373 -4.735 -1.179 -1.343 S N58 21 N58 C14 C14 C 0 1 Y N N -10.565 10.703 -33.297 -5.804 -0.637 -0.051 C14 N58 22 N58 C18 C18 C 0 1 Y N N -9.702 10.798 -34.388 -5.335 0.198 0.963 C18 N58 23 N58 C17 C17 C 0 1 Y N N -9.598 12.032 -35.037 -6.206 0.604 1.953 C17 N58 24 N58 N5 N5 N 0 1 Y N N -10.282 13.139 -34.654 -7.466 0.212 1.948 N5 N58 25 N58 C16 C16 C 0 1 Y N N -11.100 13.019 -33.590 -7.948 -0.578 1.006 C16 N58 26 N58 C15 C15 C 0 1 Y N N -11.272 11.831 -32.896 -7.143 -1.028 -0.019 C15 N58 27 N58 H1 H1 H 0 1 N N N -15.982 11.195 -25.491 2.596 2.776 0.023 H1 N58 28 N58 H2 H2 H 0 1 N N N -14.135 14.447 -24.922 3.186 -0.966 -0.019 H2 N58 29 N58 H3 H3 H 0 1 N N N -12.571 17.024 -22.237 4.130 -2.868 0.783 H3 N58 30 N58 H4 H4 H 0 1 N N N -12.035 15.323 -22.449 5.605 -3.783 1.180 H4 N58 31 N58 H5 H5 H 0 1 N N N -12.885 16.170 -23.786 5.135 -2.380 2.170 H5 N58 32 N58 H6 H6 H 0 1 N N N -13.737 16.527 -20.272 6.568 -1.801 -1.820 H6 N58 33 N58 H7 H7 H 0 1 N N N -14.999 15.251 -20.192 6.442 -3.445 -1.149 H7 N58 34 N58 H8 H8 H 0 1 N N N -13.269 14.795 -20.349 4.968 -2.530 -1.546 H8 N58 35 N58 H9 H9 H 0 1 N N N -14.831 17.607 -22.062 7.381 -1.357 1.786 H9 N58 36 N58 H10 H10 H 0 1 N N N -15.213 16.759 -23.599 7.851 -2.760 0.797 H10 N58 37 N58 H11 H11 H 0 1 N N N -16.149 16.388 -22.111 7.978 -1.116 0.126 H11 N58 38 N58 H12 H12 H 0 1 N N N -16.117 10.829 -21.497 5.304 3.436 1.347 H12 N58 39 N58 H13 H13 H 0 1 N N N -16.864 10.688 -23.124 6.329 3.289 -0.100 H13 N58 40 N58 H14 H14 H 0 1 N N N -15.213 10.040 -22.834 4.595 3.655 -0.271 H14 N58 41 N58 H15 H15 H 0 1 N N N -15.238 10.122 -27.585 0.266 2.756 -0.157 H15 N58 42 N58 H16 H16 H 0 1 N N N -11.629 10.549 -27.723 -0.326 -0.615 0.653 H16 N58 43 N58 H17 H17 H 0 1 N N N -10.201 10.018 -29.631 -2.408 -1.847 0.202 H17 N58 44 N58 H18 H18 H 0 1 N N N -13.632 9.316 -32.005 -3.818 1.410 -2.184 H18 N58 45 N58 H19 H19 H 0 1 N N N -15.058 9.827 -30.107 -1.738 2.643 -1.729 H19 N58 46 N58 H20 H20 H 0 1 N N N -9.131 9.944 -34.722 -4.305 0.522 0.974 H20 N58 47 N58 H21 H21 H 0 1 N N N -8.938 12.108 -35.889 -5.852 1.251 2.742 H21 N58 48 N58 H22 H22 H 0 1 N N N -11.648 13.890 -33.262 -8.985 -0.876 1.039 H22 N58 49 N58 H23 H23 H 0 1 N N N -11.947 11.782 -32.054 -7.545 -1.670 -0.789 H23 N58 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 N58 C17 N5 DOUB Y N 1 N58 C17 C18 SING Y N 2 N58 N5 C16 SING Y N 3 N58 C18 C14 DOUB Y N 4 N58 C16 C15 DOUB Y N 5 N58 C14 C15 SING Y N 6 N58 C14 S SING N N 7 N58 S C13 SING N N 8 N58 C12 C13 DOUB Y N 9 N58 C12 C11 SING Y N 10 N58 C13 C19 SING Y N 11 N58 C11 C10 DOUB Y N 12 N58 C19 C20 DOUB Y N 13 N58 C10 C20 SING Y N 14 N58 C10 N4 SING N N 15 N58 N4 C9 SING N N 16 N58 C9 O1 DOUB N N 17 N58 C9 N3 SING N N 18 N58 N3 C8 SING N N 19 N58 C8 C7 DOUB Y N 20 N58 C8 N1 SING Y N 21 N58 C7 C2 SING Y N 22 N58 N1 C1 SING N N 23 N58 N1 N2 SING Y N 24 N58 C2 C3 SING N N 25 N58 C2 N2 DOUB Y N 26 N58 C6 C3 SING N N 27 N58 C4 C3 SING N N 28 N58 C3 C5 SING N N 29 N58 N3 H1 SING N N 30 N58 C7 H2 SING N N 31 N58 C6 H3 SING N N 32 N58 C6 H4 SING N N 33 N58 C6 H5 SING N N 34 N58 C5 H6 SING N N 35 N58 C5 H7 SING N N 36 N58 C5 H8 SING N N 37 N58 C4 H9 SING N N 38 N58 C4 H10 SING N N 39 N58 C4 H11 SING N N 40 N58 C1 H12 SING N N 41 N58 C1 H13 SING N N 42 N58 C1 H14 SING N N 43 N58 N4 H15 SING N N 44 N58 C20 H16 SING N N 45 N58 C19 H17 SING N N 46 N58 C12 H18 SING N N 47 N58 C11 H19 SING N N 48 N58 C18 H20 SING N N 49 N58 C17 H21 SING N N 50 N58 C16 H22 SING N N 51 N58 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 N58 SMILES ACDLabs 12.01 "O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Sc2ccncc2)cc3" N58 InChI InChI 1.03 "InChI=1S/C20H23N5OS/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)" N58 InChIKey InChI 1.03 FDHKHZIFBOZGKU-UHFFFAOYSA-N N58 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(cc1NC(=O)Nc2ccc(Sc3ccncc3)cc2)C(C)(C)C" N58 SMILES CACTVS 3.385 "Cn1nc(cc1NC(=O)Nc2ccc(Sc3ccncc3)cc2)C(C)(C)C" N58 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Sc3ccncc3" N58 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Sc3ccncc3" # 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 N58 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea" N58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-tert-butyl-2-methyl-pyrazol-3-yl)-3-(4-pyridin-4-ylsulfanylphenyl)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 N58 "Create component" 2013-09-13 RCSB N58 "Initial release" 2016-07-06 RCSB #