data_3DE
# 
_chem_comp.id                                    3DE 
_chem_comp.name                                  "3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-11-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        245.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3DE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y2C 
_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 
3DE C14  C14  C 0 1 N N N 5.389 -3.466 58.599 1.764  0.387  7.377  C14  3DE 1  
3DE O15  O15  O 0 1 N N N 6.229 -2.794 59.398 1.674  -0.336 8.544  O15  3DE 2  
3DE C16  C16  C 0 1 N N N 6.250 -3.043 60.810 1.688  0.390  9.777  C16  3DE 3  
3DE C17  C17  C 0 1 N N N 6.988 -1.890 61.478 1.580  -0.589 10.927 C17  3DE 4  
3DE C10  C10  C 0 1 Y N N 5.478 -3.240 57.145 1.738  -0.452 6.213  C10  3DE 5  
3DE C11  C11  C 0 1 Y N N 4.743 -4.028 56.133 1.635  -1.890 6.164  C11  3DE 6  
3DE N13  N13  N 1 1 Y N N 5.131 -3.546 54.981 1.644  -2.317 4.853  N13  3DE 7  
3DE C12  C12  C 0 1 N N N 3.930 -5.288 56.319 1.530  -2.905 7.213  C12  3DE 8  
3DE C8   C8   C 0 1 Y N N 6.156 -2.249 56.503 1.812  0.011  4.891  C8   3DE 9  
3DE C9   C9   C 0 1 N N N 6.992 -1.155 57.130 1.928  1.389  4.368  C9   3DE 10 
3DE N1   N1   N 0 1 Y N N 5.951 -2.383 55.159 1.757  -1.100 4.058  N1   3DE 11 
3DE C2   C2   C 0 1 Y N N 6.468 -1.640 54.075 1.800  -1.079 2.676  C2   3DE 12 
3DE C3   C3   C 0 1 Y N N 5.630 -0.874 53.259 3.026  -1.155 2.015  C3   3DE 13 
3DE C4   C4   C 0 1 Y N N 6.182 -0.177 52.173 3.070  -1.133 0.621  C4   3DE 14 
3DE C5   C5   C 0 1 Y N N 7.560 -0.257 51.898 1.887  -1.035 -0.112 C5   3DE 15 
3DE C6   C6   C 0 1 Y N N 8.391 -1.033 52.711 0.661  -0.959 0.548  C6   3DE 16 
3DE C7   C7   C 0 1 Y N N 7.840 -1.732 53.797 0.617  -0.981 1.942  C7   3DE 17 
3DE O1   O1   O 0 1 N N N ?     ?      ?      1.855  1.633  7.365  O1   3DE 18 
3DE H161 1H16 H 0 0 N N N 6.682 -4.038 61.067 2.622  0.957  9.842  H161 3DE 19 
3DE H162 2H16 H 0 0 N N N 5.232 -3.208 61.235 0.845  1.087  9.786  H162 3DE 20 
3DE H171 1H17 H 0 0 N N N 6.556 -0.894 61.221 1.589  -0.065 11.887 H171 3DE 21 
3DE H172 2H17 H 0 0 N N N 7.004 -2.084 62.576 0.658  -1.173 10.851 H172 3DE 22 
3DE H173 3H17 H 0 0 N N N 8.006 -1.725 61.053 2.411  -1.302 10.906 H173 3DE 23 
3DE H13  H13  H 0 1 N N N 4.848 -3.993 54.109 1.591  -3.234 4.420  H13  3DE 24 
3DE H121 1H12 H 0 0 N N N 3.180 -5.044 57.107 2.255  -2.726 8.031  H121 3DE 25 
3DE H122 2H12 H 0 0 N N N 3.376 -5.882 55.556 0.523  -2.939 7.675  H122 3DE 26 
3DE H123 3H12 H 0 0 N N N 4.615 -6.012 56.819 1.715  -3.930 6.835  H123 3DE 27 
3DE H91  1H9  H 0 1 N N N 7.742 -1.672 57.773 1.168  1.583  3.594  H91  3DE 28 
3DE H92  2H9  H 0 1 N N N 7.547 -0.343 56.604 1.801  2.143  5.162  H92  3DE 29 
3DE H93  3H9  H 0 1 N N N 6.327 -0.645 57.866 2.919  1.578  3.922  H93  3DE 30 
3DE H3   H3   H 0 1 N N N 4.549 -0.820 53.469 3.955  -1.232 2.575  H3   3DE 31 
3DE H4   H4   H 0 1 N N N 5.529 0.438  51.531 4.024  -1.192 0.107  H4   3DE 32 
3DE H5   H5   H 0 1 N N N 7.990 0.290  51.042 1.920  -1.018 -1.198 H5   3DE 33 
3DE H6   H6   H 0 1 N N N 9.472 -1.093 52.498 -0.259 -0.883 -0.023 H6   3DE 34 
3DE H7   H7   H 0 1 N N N 8.488 -2.356 54.435 -0.345 -0.920 2.445  H7   3DE 35 
# 
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 
3DE C14 O15  SING N N 1  
3DE C14 C10  SING N N 2  
3DE C14 O1   DOUB N N 3  
3DE O15 C16  SING N N 4  
3DE C16 C17  SING N N 5  
3DE C16 H161 SING N N 6  
3DE C16 H162 SING N N 7  
3DE C17 H171 SING N N 8  
3DE C17 H172 SING N N 9  
3DE C17 H173 SING N N 10 
3DE C10 C11  SING Y N 11 
3DE C10 C8   DOUB Y N 12 
3DE C11 N13  DOUB Y N 13 
3DE C11 C12  SING N N 14 
3DE N13 N1   SING Y N 15 
3DE N13 H13  SING N N 16 
3DE C12 H121 SING N N 17 
3DE C12 H122 SING N N 18 
3DE C12 H123 SING N N 19 
3DE C8  C9   SING N N 20 
3DE C8  N1   SING Y N 21 
3DE C9  H91  SING N N 22 
3DE C9  H92  SING N N 23 
3DE C9  H93  SING N N 24 
3DE N1  C2   SING N N 25 
3DE C2  C3   DOUB Y N 26 
3DE C2  C7   SING Y N 27 
3DE C3  C4   SING Y N 28 
3DE C3  H3   SING N N 29 
3DE C4  C5   DOUB Y N 30 
3DE C4  H4   SING N N 31 
3DE C5  C6   SING Y N 32 
3DE C5  H5   SING N N 33 
3DE C6  C7   DOUB Y N 34 
3DE C6  H6   SING N N 35 
3DE C7  H7   SING N N 36 
# 
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 
3DE SMILES           ACDLabs              10.04 O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C                                                                               
3DE InChI            InChI                1.02b InChI=1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1/fC14H17N2O2/h15H/q+1 
3DE InChIKey         InChI                1.02b BUIZDUYEIRRDAV-SJYGYBFTCA                                                                                       
3DE SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2                                                                               
3DE SMILES           CACTVS               3.341 CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2                                                                               
3DE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C                                                                               
3DE SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C                                                                               
# 
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 
3DE "SYSTEMATIC NAME" ACDLabs              10.04 4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium 
3DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 3,5-dimethyl-1-phenyl-pyrazol-2-ium-4-carboxylate" 
# 
