data_4DE
# 
_chem_comp.id                                    4DE 
_chem_comp.name                                  "1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        274.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4DE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y2D 
_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 
4DE O3   O3   O 0 1 N N N 15.772 46.214 9.315  0.182  1.651  3.657  O3   4DE 1  
4DE C2   C2   C 0 1 N N N 14.848 45.695 9.932  -0.029 0.552  3.184  C2   4DE 2  
4DE O4   O4   O 0 1 N N N 13.757 45.100 9.340  -0.746 -0.353 3.877  O4   4DE 3  
4DE C5   C5   C 0 1 N N N 12.674 45.841 8.761  -1.267 -0.016 5.190  C5   4DE 4  
4DE C6   C6   C 0 1 N N N 12.887 46.013 7.271  -2.038 -1.210 5.755  C6   4DE 5  
4DE C1   C1   C 0 1 Y N N 14.835 45.564 11.392 0.498  0.209  1.852  C1   4DE 6  
4DE C7   C7   C 0 1 Y N N 13.749 45.542 12.318 1.754  -0.375 1.572  C7   4DE 7  
4DE C8   C8   C 0 1 N N N 12.281 45.669 12.122 2.797  -0.762 2.589  C8   4DE 8  
4DE N9   N9   N 0 1 Y N N 14.213 45.397 13.557 1.852  -0.522 0.280  N9   4DE 9  
4DE N10  N10  N 0 1 Y N N 15.566 45.309 13.520 0.683  -0.045 -0.321 N10  4DE 10 
4DE C12  C12  C 0 1 Y N N 15.980 45.402 12.191 -0.143 0.395  0.643  C12  4DE 11 
4DE C13  C13  C 0 1 N N N 17.400 45.352 11.748 -1.512 0.991  0.441  C13  4DE 12 
4DE C11  C11  C 0 1 Y N N 16.287 45.137 14.754 0.415  -0.034 -1.698 C11  4DE 13 
4DE C14  C14  C 0 1 Y N N 16.353 43.837 15.294 -0.853 -0.356 -2.161 C14  4DE 14 
4DE C15  C15  C 0 1 Y N N 17.031 43.588 16.490 -1.117 -0.339 -3.516 C15  4DE 15 
4DE C16  C16  C 0 1 Y N N 17.657 44.633 17.177 -0.112 -0.011 -4.415 C16  4DE 16 
4DE C19  C19  C 0 1 Y N N 17.600 45.928 16.652 1.156  0.304  -3.953 C19  4DE 17 
4DE C20  C20  C 0 1 Y N N 16.921 46.181 15.448 1.420  0.293  -2.598 C20  4DE 18 
4DE O17  O17  O 0 1 N N N 18.346 44.499 18.374 -0.372 -0.000 -5.750 O17  4DE 19 
4DE C18  C18  C 0 1 N N N 17.575 44.645 19.574 -1.745 -0.363 -5.907 C18  4DE 20 
4DE H51  1H5  H 0 1 N N N 12.520 46.819 9.274  -1.935 0.840  5.107  H51  4DE 21 
4DE H52  2H5  H 0 1 N N N 11.686 45.377 8.988  -0.440 0.230  5.856  H52  4DE 22 
4DE H61  1H6  H 0 1 N N N 13.041 45.035 6.758  -2.429 -0.957 6.741  H61  4DE 23 
4DE H62  2H6  H 0 1 N N N 12.045 46.589 6.821  -2.865 -1.457 5.089  H62  4DE 24 
4DE H63  3H6  H 0 1 N N N 13.875 46.477 7.044  -1.370 -2.068 5.838  H63  4DE 25 
4DE H81  1H8  H 0 1 N N N 12.029 44.879 11.376 2.628  -1.791 2.908  H81  4DE 26 
4DE H82  2H8  H 0 1 N N N 11.433 45.652 12.845 3.788  -0.678 2.144  H82  4DE 27 
4DE H83  3H8  H 0 1 N N N 12.155 46.627 11.566 2.728  -0.099 3.451  H83  4DE 28 
4DE H131 1H13 H 0 0 N N N 17.568 46.285 11.161 -2.260 0.198  0.463  H131 4DE 29 
4DE H132 2H13 H 0 0 N N N 18.308 45.224 12.382 -1.718 1.706  1.238  H132 4DE 30 
4DE H133 3H13 H 0 0 N N N 17.450 44.547 10.978 -1.549 1.499  -0.521 H133 4DE 31 
4DE H14  H14  H 0 1 N N N 15.865 42.998 14.770 -1.635 -0.611 -1.462 H14  4DE 32 
4DE H15  H15  H 0 1 N N N 17.072 42.562 16.894 -2.105 -0.585 -3.877 H15  4DE 33 
4DE H19  H19  H 0 1 N N N 18.093 46.755 17.191 1.938  0.559  -4.653 H19  4DE 34 
4DE H20  H20  H 0 1 N N N 16.885 47.207 15.045 2.408  0.539  -2.238 H20  4DE 35 
4DE H181 1H18 H 0 0 N N N 16.714 43.937 19.555 -2.001 -0.368 -6.966 H181 4DE 36 
4DE H182 2H18 H 0 0 N N N 18.129 44.537 20.536 -1.908 -1.357 -5.489 H182 4DE 37 
4DE H183 3H18 H 0 0 N N N 17.036 45.621 19.558 -2.373 0.357  -5.384 H183 4DE 38 
# 
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 
4DE O3  C2   DOUB N N 1  
4DE C2  O4   SING N N 2  
4DE C2  C1   SING N N 3  
4DE O4  C5   SING N N 4  
4DE C5  C6   SING N N 5  
4DE C5  H51  SING N N 6  
4DE C5  H52  SING N N 7  
4DE C6  H61  SING N N 8  
4DE C6  H62  SING N N 9  
4DE C6  H63  SING N N 10 
4DE C1  C7   SING Y N 11 
4DE C1  C12  DOUB Y N 12 
4DE C7  C8   SING N N 13 
4DE C7  N9   DOUB Y N 14 
4DE C8  H81  SING N N 15 
4DE C8  H82  SING N N 16 
4DE C8  H83  SING N N 17 
4DE N9  N10  SING Y N 18 
4DE N10 C12  SING Y N 19 
4DE N10 C11  SING Y N 20 
4DE C12 C13  SING N N 21 
4DE C13 H131 SING N N 22 
4DE C13 H132 SING N N 23 
4DE C13 H133 SING N N 24 
4DE C11 C14  DOUB Y N 25 
4DE C11 C20  SING Y N 26 
4DE C14 C15  SING Y N 27 
4DE C14 H14  SING N N 28 
4DE C15 C16  DOUB Y N 29 
4DE C15 H15  SING N N 30 
4DE C16 C19  SING Y N 31 
4DE C16 O17  SING N N 32 
4DE C19 C20  DOUB Y N 33 
4DE C19 H19  SING N N 34 
4DE C20 H20  SING N N 35 
4DE O17 C18  SING N N 36 
4DE C18 H181 SING N N 37 
4DE C18 H182 SING N N 38 
4DE C18 H183 SING N N 39 
# 
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 
4DE SMILES           ACDLabs              10.04 "O=C(OCC)c2c(nn(c1ccc(OC)cc1)c2C)C"                                                             
4DE SMILES_CANONICAL CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2"                                                             
4DE SMILES           CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2"                                                             
4DE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C"                                                             
4DE SMILES           "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C"                                                             
4DE InChI            InChI                1.03  "InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3" 
4DE InChIKey         InChI                1.03  ZDSXCFSUGVAQSB-UHFFFAOYSA-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 
4DE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate" 
4DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-pyrazole-4-carboxylate"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4DE "Create component"     2004-11-23 RCSB 
4DE "Modify aromatic_flag" 2011-06-04 RCSB 
4DE "Modify descriptor"    2011-06-04 RCSB 
# 
