data_0SQ # _chem_comp.id 0SQ _chem_comp.name "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2013-04-26 _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 272.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SQ _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 4F6S _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 0SQ O14 O14 O 0 1 N N N 41.013 57.922 59.665 -1.932 -3.053 -0.118 O14 0SQ 1 0SQ C12 C12 C 0 1 N N N 39.891 58.339 59.814 -0.723 -3.176 -0.130 C12 0SQ 2 0SQ N13 N13 N 0 1 N N N 39.382 59.194 58.852 -0.171 -4.404 -0.187 N13 0SQ 3 0SQ N11 N11 N 0 1 N N N 39.118 58.018 60.920 0.066 -2.084 -0.090 N11 0SQ 4 0SQ C1 C1 C 0 1 Y N N 39.470 57.109 61.980 -0.506 -0.812 -0.037 C1 0SQ 5 0SQ C3 C3 C 0 1 Y N N 40.719 56.586 62.301 -1.837 -0.528 -0.018 C3 0SQ 6 0SQ C5 C5 C 0 1 Y N N 40.532 55.713 63.348 -1.978 0.862 0.038 C5 0SQ 7 0SQ C6 C6 C 0 1 N N N 41.593 54.886 64.081 -3.283 1.613 0.076 C6 0SQ 8 0SQ C9 C9 C 0 1 N N N 42.365 55.792 65.046 -4.240 1.026 -0.963 C9 0SQ 9 0SQ C8 C8 C 0 1 N N N 40.962 53.771 64.906 -3.903 1.489 1.469 C8 0SQ 10 0SQ C7 C7 C 0 1 N N N 42.551 54.226 63.091 -3.031 3.089 -0.240 C7 0SQ 11 0SQ N4 N4 N 0 1 Y N N 39.219 55.725 63.636 -0.785 1.399 0.054 N4 0SQ 12 0SQ N2 N2 N 0 1 Y N N 38.616 56.526 62.866 0.165 0.371 0.012 N2 0SQ 13 0SQ C10 C10 C 0 1 Y N N 37.148 56.662 63.014 1.558 0.531 0.018 C10 0SQ 14 0SQ C19 C19 C 0 1 Y N N 36.350 56.684 61.861 2.362 -0.398 0.663 C19 0SQ 15 0SQ C18 C18 C 0 1 Y N N 34.966 56.773 61.967 3.734 -0.238 0.666 C18 0SQ 16 0SQ C17 C17 C 0 1 Y N N 34.359 56.819 63.215 4.306 0.848 0.028 C17 0SQ 17 0SQ C20 C20 C 0 1 N N N 32.858 56.924 63.293 5.803 1.020 0.034 C20 0SQ 18 0SQ C15 C15 C 0 1 Y N N 35.142 56.784 64.368 3.507 1.775 -0.616 C15 0SQ 19 0SQ C16 C16 C 0 1 Y N N 36.530 56.704 64.274 2.135 1.617 -0.627 C16 0SQ 20 0SQ H1 H1 H 0 1 N N N 39.941 59.448 58.063 -0.738 -5.190 -0.219 H1 0SQ 21 0SQ H2 H2 H 0 1 N N N 38.455 59.557 58.946 0.794 -4.502 -0.196 H2 0SQ 22 0SQ H3 H3 H 0 1 N N N 38.225 58.463 60.988 1.031 -2.181 -0.099 H3 0SQ 23 0SQ H4 H4 H 0 1 N N N 41.657 56.821 61.820 -2.641 -1.248 -0.043 H4 0SQ 24 0SQ H5 H5 H 0 1 N N N 41.663 56.260 65.752 -4.420 -0.025 -0.738 H5 0SQ 25 0SQ H6 H6 H 0 1 N N N 43.100 55.192 65.603 -5.185 1.570 -0.935 H6 0SQ 26 0SQ H7 H7 H 0 1 N N N 42.887 56.575 64.476 -3.798 1.115 -1.955 H7 0SQ 27 0SQ H8 H8 H 0 1 N N N 40.262 54.205 65.635 -3.221 1.908 2.210 H8 0SQ 28 0SQ H9 H9 H 0 1 N N N 40.419 53.085 64.240 -4.848 2.033 1.497 H9 0SQ 29 0SQ H10 H10 H 0 1 N N N 41.750 53.218 65.439 -4.083 0.438 1.694 H10 0SQ 30 0SQ H11 H11 H 0 1 N N N 43.301 53.639 63.641 -2.589 3.178 -1.232 H11 0SQ 31 0SQ H12 H12 H 0 1 N N N 41.986 53.561 62.421 -3.975 3.633 -0.212 H12 0SQ 32 0SQ H13 H13 H 0 1 N N N 43.056 55.002 62.497 -2.349 3.508 0.501 H13 0SQ 33 0SQ H14 H14 H 0 1 N N N 36.812 56.632 60.886 1.916 -1.246 1.162 H14 0SQ 34 0SQ H15 H15 H 0 1 N N N 34.360 56.807 61.074 4.360 -0.960 1.168 H15 0SQ 35 0SQ H16 H16 H 0 1 N N N 32.420 55.915 63.322 6.230 0.516 -0.833 H16 0SQ 36 0SQ H17 H17 H 0 1 N N N 32.576 57.472 64.204 6.047 2.082 -0.006 H17 0SQ 37 0SQ H18 H18 H 0 1 N N N 32.482 57.462 62.410 6.215 0.587 0.946 H18 0SQ 38 0SQ H19 H19 H 0 1 N N N 34.670 56.819 65.339 3.957 2.621 -1.113 H19 0SQ 39 0SQ H20 H20 H 0 1 N N N 37.131 56.674 65.171 1.512 2.339 -1.133 H20 0SQ 40 # 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 0SQ N13 C12 SING N N 1 0SQ O14 C12 DOUB N N 2 0SQ C12 N11 SING N N 3 0SQ N11 C1 SING N N 4 0SQ C19 C18 DOUB Y N 5 0SQ C19 C10 SING Y N 6 0SQ C18 C17 SING Y N 7 0SQ C1 C3 DOUB Y N 8 0SQ C1 N2 SING Y N 9 0SQ C3 C5 SING Y N 10 0SQ N2 C10 SING N N 11 0SQ N2 N4 SING Y N 12 0SQ C10 C16 DOUB Y N 13 0SQ C7 C6 SING N N 14 0SQ C17 C20 SING N N 15 0SQ C17 C15 DOUB Y N 16 0SQ C5 N4 DOUB Y N 17 0SQ C5 C6 SING N N 18 0SQ C6 C8 SING N N 19 0SQ C6 C9 SING N N 20 0SQ C16 C15 SING Y N 21 0SQ N13 H1 SING N N 22 0SQ N13 H2 SING N N 23 0SQ N11 H3 SING N N 24 0SQ C3 H4 SING N N 25 0SQ C9 H5 SING N N 26 0SQ C9 H6 SING N N 27 0SQ C9 H7 SING N N 28 0SQ C8 H8 SING N N 29 0SQ C8 H9 SING N N 30 0SQ C8 H10 SING N N 31 0SQ C7 H11 SING N N 32 0SQ C7 H12 SING N N 33 0SQ C7 H13 SING N N 34 0SQ C19 H14 SING N N 35 0SQ C18 H15 SING N N 36 0SQ C20 H16 SING N N 37 0SQ C20 H17 SING N N 38 0SQ C20 H18 SING N N 39 0SQ C15 H19 SING N N 40 0SQ C16 H20 SING N N 41 # 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 0SQ SMILES ACDLabs 12.01 "O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C" 0SQ InChI InChI 1.03 "InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)" 0SQ InChIKey InChI 1.03 PXDGOKVFTJDAPC-UHFFFAOYSA-N 0SQ SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C" 0SQ SMILES CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C" 0SQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N" 0SQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N" # 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 0SQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea" 0SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]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 0SQ "Create component" 2012-05-24 RCSB 0SQ "Initial release" 2013-05-01 RCSB #