data_1PP # _chem_comp.id 1PP _chem_comp.name "1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-19 _chem_comp.pdbx_modified_date 2012-11-27 _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 403.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PP _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 2BAJ _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 1PP O27 O27 O 0 1 N N N 13.816 -0.500 29.214 0.454 -1.396 -0.266 O27 1PP 1 1PP C17 C17 C 0 1 N N N 13.286 -1.299 29.974 0.493 -0.184 -0.364 C17 1PP 2 1PP N18 N18 N 0 1 N N N 13.873 -2.458 30.284 1.673 0.438 -0.558 N18 1PP 3 1PP C19 C19 C 0 1 Y N N 15.072 -2.853 29.787 2.862 -0.299 -0.553 C19 1PP 4 1PP C20 C20 C 0 1 Y N N 15.219 -4.180 29.492 4.025 0.259 -0.037 C20 1PP 5 1PP CL1 CL1 CL 0 0 N N N 13.877 -5.305 29.743 4.005 1.873 0.603 CL1 1PP 6 1PP C21 C21 C 0 1 Y N N 16.486 -4.709 28.928 5.199 -0.473 -0.033 C21 1PP 7 1PP CL2 CL2 CL 0 0 N N N 16.583 -6.468 28.608 6.653 0.222 0.612 CL2 1PP 8 1PP C22 C22 C 0 1 Y N N 17.551 -3.832 28.716 5.214 -1.760 -0.542 C22 1PP 9 1PP C23 C23 C 0 1 Y N N 17.360 -2.473 29.037 4.058 -2.317 -1.056 C23 1PP 10 1PP C24 C24 C 0 1 Y N N 16.147 -1.988 29.549 2.882 -1.593 -1.058 C24 1PP 11 1PP N16 N16 N 0 1 N N N 12.100 -1.055 30.537 -0.644 0.535 -0.284 N16 1PP 12 1PP C11 C11 C 0 1 Y N N 11.377 0.056 30.312 -1.865 -0.109 -0.089 C11 1PP 13 1PP C10 C10 C 0 1 Y N N 11.157 0.774 29.130 -2.056 -1.451 0.038 C10 1PP 14 1PP C9 C9 C 0 1 Y N N 10.272 1.772 29.565 -3.424 -1.674 0.218 C9 1PP 15 1PP C12 C12 C 0 1 N N N 9.691 2.845 28.666 -4.081 -3.018 0.401 C12 1PP 16 1PP C15 C15 C 0 1 N N N 8.620 2.156 27.820 -3.805 -3.532 1.816 C15 1PP 17 1PP C14 C14 C 0 1 N N N 10.808 3.461 27.824 -5.590 -2.881 0.193 C14 1PP 18 1PP C13 C13 C 0 1 N N N 9.055 3.933 29.531 -3.513 -4.006 -0.620 C13 1PP 19 1PP N8 N8 N 0 1 Y N N 9.910 1.704 30.855 -4.039 -0.519 0.202 N8 1PP 20 1PP N7 N7 N 0 1 Y N N 10.626 0.580 31.308 -3.083 0.488 0.015 N7 1PP 21 1PP C5 C5 C 0 1 Y N N 10.551 0.234 32.644 -3.337 1.865 -0.055 C5 1PP 22 1PP C6 C6 C 0 1 Y N N 11.652 -0.118 33.426 -4.506 2.327 -0.643 C6 1PP 23 1PP C4 C4 C 0 1 Y N N 9.347 0.221 33.377 -2.421 2.768 0.468 C4 1PP 24 1PP C3 C3 C 0 1 Y N N 9.229 -0.101 34.770 -2.674 4.124 0.397 C3 1PP 25 1PP C2 C2 C 0 1 Y N N 10.376 -0.419 35.521 -3.838 4.582 -0.194 C2 1PP 26 1PP C1 C1 C 0 1 Y N N 11.606 -0.387 34.828 -4.753 3.685 -0.711 C1 1PP 27 1PP H18 H18 H 0 1 N N N 13.402 -3.070 30.919 1.697 1.397 -0.701 H18 1PP 28 1PP H22 H22 H 0 1 N N N 18.492 -4.184 28.319 6.132 -2.330 -0.538 H22 1PP 29 1PP H23 H23 H 0 1 N N N 18.175 -1.781 28.884 4.074 -3.321 -1.453 H23 1PP 30 1PP H24 H24 H 0 1 N N N 16.041 -0.935 29.762 1.978 -2.031 -1.456 H24 1PP 31 1PP H16 H16 H 0 1 N N N 11.727 -1.740 31.163 -0.612 1.502 -0.363 H16 1PP 32 1PP H10 H10 H 0 1 N N N 11.562 0.604 28.143 -1.287 -2.209 0.005 H10 1PP 33 1PP H151 H151 H 0 0 N N N 8.159 2.890 27.142 -4.209 -2.828 2.543 H151 1PP 34 1PP H152 H152 H 0 0 N N N 9.081 1.351 27.229 -4.280 -4.504 1.948 H152 1PP 35 1PP H153 H153 H 0 0 N N N 7.849 1.731 28.480 -2.729 -3.630 1.964 H153 1PP 36 1PP H141 H141 H 0 0 N N N 10.388 4.240 27.171 -5.786 -2.515 -0.814 H141 1PP 37 1PP H142 H142 H 0 0 N N N 11.564 3.907 28.487 -6.065 -3.854 0.326 H142 1PP 38 1PP H143 H143 H 0 0 N N N 11.276 2.679 27.208 -5.995 -2.178 0.921 H143 1PP 39 1PP H131 H131 H 0 0 N N N 8.631 4.715 28.884 -2.437 -4.104 -0.472 H131 1PP 40 1PP H132 H132 H 0 0 N N N 8.256 3.492 30.145 -3.987 -4.979 -0.487 H132 1PP 41 1PP H133 H133 H 0 0 N N N 9.820 4.374 30.187 -3.709 -3.641 -1.628 H133 1PP 42 1PP H6 H6 H 0 1 N N N 12.611 -0.193 32.934 -5.222 1.627 -1.048 H6 1PP 43 1PP H4 H4 H 0 1 N N N 8.440 0.474 32.847 -1.513 2.411 0.930 H4 1PP 44 1PP H3 H3 H 0 1 N N N 8.258 -0.099 35.243 -1.963 4.827 0.804 H3 1PP 45 1PP H2 H2 H 0 1 N N N 10.319 -0.673 36.569 -4.033 5.643 -0.248 H2 1PP 46 1PP H1 H1 H 0 1 N N N 12.525 -0.568 35.366 -5.663 4.045 -1.168 H1 1PP 47 # 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 1PP O27 C17 DOUB N N 1 1PP C17 N18 SING N N 2 1PP C17 N16 SING N N 3 1PP N18 C19 SING N N 4 1PP N18 H18 SING N N 5 1PP C19 C20 DOUB Y N 6 1PP C19 C24 SING Y N 7 1PP C20 CL1 SING N N 8 1PP C20 C21 SING Y N 9 1PP C21 CL2 SING N N 10 1PP C21 C22 DOUB Y N 11 1PP C22 C23 SING Y N 12 1PP C22 H22 SING N N 13 1PP C23 C24 DOUB Y N 14 1PP C23 H23 SING N N 15 1PP C24 H24 SING N N 16 1PP N16 C11 SING N N 17 1PP N16 H16 SING N N 18 1PP C11 C10 DOUB Y N 19 1PP C11 N7 SING Y N 20 1PP C10 C9 SING Y N 21 1PP C10 H10 SING N N 22 1PP C9 C12 SING N N 23 1PP C9 N8 DOUB Y N 24 1PP C12 C15 SING N N 25 1PP C12 C14 SING N N 26 1PP C12 C13 SING N N 27 1PP C15 H151 SING N N 28 1PP C15 H152 SING N N 29 1PP C15 H153 SING N N 30 1PP C14 H141 SING N N 31 1PP C14 H142 SING N N 32 1PP C14 H143 SING N N 33 1PP C13 H131 SING N N 34 1PP C13 H132 SING N N 35 1PP C13 H133 SING N N 36 1PP N8 N7 SING Y N 37 1PP N7 C5 SING N N 38 1PP C5 C6 SING Y N 39 1PP C5 C4 DOUB Y N 40 1PP C6 C1 DOUB Y N 41 1PP C6 H6 SING N N 42 1PP C4 C3 SING Y N 43 1PP C4 H4 SING N N 44 1PP C3 C2 DOUB Y N 45 1PP C3 H3 SING N N 46 1PP C2 C1 SING Y N 47 1PP C2 H2 SING N N 48 1PP C1 H1 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 1PP SMILES ACDLabs 12.01 "Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(C)(C)C" 1PP InChI InChI 1.03 "InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)" 1PP InChIKey InChI 1.03 ZFJZXGAFKPFNSG-UHFFFAOYSA-N 1PP SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3" 1PP SMILES CACTVS 3.370 "CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3" 1PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl" 1PP SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl" # 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 1PP "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea" 1PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2,3-bis(chloranyl)phenyl]-3-(5-tert-butyl-2-phenyl-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 1PP "Create component" 2005-10-19 RCSB 1PP "Modify descriptor" 2011-06-04 RCSB 1PP "Other modification" 2012-11-27 RCSB #