data_7DE
# 
_chem_comp.id                                    7DE 
_chem_comp.name                                  "3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-30 
_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                        289.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7DE 
_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        1Y2J 
_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 
7DE O21  O21  O 0  1 N N N 40.510 1.573  58.017 6.109  -0.110 0.176  O21  7DE 1  
7DE N19  N19  N 1  1 N N N 39.469 1.435  58.687 5.000  -0.610 0.211  N19  7DE 2  
7DE O20  O20  O -1 1 N N N 38.331 1.529  58.213 4.875  -1.798 0.454  O20  7DE 3  
7DE C12  C12  C 0  1 Y N N 39.581 1.941  59.960 3.803  0.224  -0.040 C12  7DE 4  
7DE C13  C13  C 0  1 Y N N 38.771 3.040  60.314 3.945  1.571  -0.315 C13  7DE 5  
7DE C11  C11  C 0  1 Y N N 40.523 1.415  60.871 2.544  -0.344 0.007  C11  7DE 6  
7DE C3   C3   C 0  1 Y N N 40.619 2.007  62.112 1.423  0.438  -0.235 C3   7DE 7  
7DE C2   C2   C 0  1 Y N N 39.807 3.093  62.433 1.569  1.791  -0.511 C2   7DE 8  
7DE C1   C1   C 0  1 Y N N 38.903 3.628  61.547 2.830  2.353  -0.550 C1   7DE 9  
7DE N4   N4   N 0  1 Y N N 41.421 1.608  63.129 0.145  -0.136 -0.194 N4   7DE 10 
7DE C5   C5   C 0  1 Y N N 42.715 1.797  63.296 -0.957 0.434  0.327  C5   7DE 11 
7DE C6   C6   C 0  1 N N N 43.657 2.476  62.290 -1.038 1.793  0.972  C6   7DE 12 
7DE C7   C7   C 0  1 Y N N 43.061 1.283  64.492 -1.998 -0.461 0.169  C7   7DE 13 
7DE C8   C8   C 0  1 Y N N 41.813 0.751  65.061 -1.473 -1.600 -0.482 C8   7DE 14 
7DE N10  N10  N 0  1 Y N N 40.901 0.990  64.209 -0.202 -1.397 -0.692 N10  7DE 15 
7DE C9   C9   C 0  1 N N N 41.533 0.057  66.361 -2.248 -2.835 -0.867 C9   7DE 16 
7DE C14  C14  C 0  1 N N N 44.398 1.246  65.092 -3.393 -0.261 0.595  C14  7DE 17 
7DE O18  O18  O 0  1 N N N 44.490 0.822  66.233 -3.746 -0.610 1.704  O18  7DE 18 
7DE O15  O15  O 0  1 N N N 45.447 1.268  64.247 -4.279 0.307  -0.246 O15  7DE 19 
7DE C16  C16  C 0  1 N N N 46.772 1.296  64.809 -5.656 0.504  0.173  C16  7DE 20 
7DE C17  C17  C 0  1 N N N 47.782 1.795  63.744 -6.445 1.163  -0.960 C17  7DE 21 
7DE H13  H13  H 0  1 N N N 38.021 3.447  59.615 4.930  2.013  -0.346 H13  7DE 22 
7DE H11  H11  H 0  1 N N N 41.171 0.559  60.618 2.434  -1.397 0.222  H11  7DE 23 
7DE H2   H2   H 0  1 N N N 39.883 3.550  63.434 0.698  2.402  -0.695 H2   7DE 24 
7DE H1   H1   H 0  1 N N N 38.298 4.509  61.819 2.944  3.406  -0.765 H1   7DE 25 
7DE H61  1H6  H 0  1 N N N 43.217 3.476  62.068 -1.272 2.541  0.214  H61  7DE 26 
7DE H62  2H6  H 0  1 N N N 44.751 2.636  62.431 -1.820 1.789  1.732  H62  7DE 27 
7DE H63  3H6  H 0  1 N N N 43.538 1.929  61.326 -0.081 2.033  1.436  H63  7DE 28 
7DE H91  1H9  H 0  1 N N N 41.924 0.751  67.141 -2.652 -2.711 -1.872 H91  7DE 29 
7DE H92  2H9  H 0  1 N N N 40.587 -0.346 66.792 -1.586 -3.700 -0.846 H92  7DE 30 
7DE H93  3H9  H 0  1 N N N 42.240 -0.805 66.378 -3.065 -2.985 -0.162 H93  7DE 31 
7DE H161 1H16 H 0  0 N N N 47.067 0.310  65.238 -5.679 1.146  1.053  H161 7DE 32 
7DE H162 2H16 H 0  0 N N N 46.818 1.899  65.746 -6.103 -0.460 0.414  H162 7DE 33 
7DE H171 1H17 H 0  0 N N N 47.487 2.781  63.316 -5.997 2.128  -1.201 H171 7DE 34 
7DE H172 2H17 H 0  0 N N N 48.808 1.817  64.179 -6.421 0.522  -1.841 H172 7DE 35 
7DE H173 3H17 H 0  0 N N N 47.736 1.192  62.807 -7.478 1.311  -0.645 H173 7DE 36 
# 
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 
7DE O21 N19  DOUB N N 1  
7DE N19 O20  SING N N 2  
7DE N19 C12  SING N N 3  
7DE C12 C13  DOUB Y N 4  
7DE C12 C11  SING Y N 5  
7DE C13 C1   SING Y N 6  
7DE C13 H13  SING N N 7  
7DE C11 C3   DOUB Y N 8  
7DE C11 H11  SING N N 9  
7DE C3  C2   SING Y N 10 
7DE C3  N4   SING Y N 11 
7DE C2  C1   DOUB Y N 12 
7DE C2  H2   SING N N 13 
7DE C1  H1   SING N N 14 
7DE N4  C5   SING Y N 15 
7DE N4  N10  SING Y N 16 
7DE C5  C6   SING N N 17 
7DE C5  C7   DOUB Y N 18 
7DE C6  H61  SING N N 19 
7DE C6  H62  SING N N 20 
7DE C6  H63  SING N N 21 
7DE C7  C8   SING Y N 22 
7DE C7  C14  SING N N 23 
7DE C8  N10  DOUB Y N 24 
7DE C8  C9   SING N N 25 
7DE C9  H91  SING N N 26 
7DE C9  H92  SING N N 27 
7DE C9  H93  SING N N 28 
7DE C14 O18  DOUB N N 29 
7DE C14 O15  SING N N 30 
7DE O15 C16  SING N N 31 
7DE C16 C17  SING N N 32 
7DE C16 H161 SING N N 33 
7DE C16 H162 SING N N 34 
7DE C17 H171 SING N N 35 
7DE C17 H172 SING N N 36 
7DE C17 H173 SING N N 37 
# 
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 
7DE SMILES           ACDLabs              10.04 "[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C"                                                      
7DE SMILES_CANONICAL CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O"                                                      
7DE SMILES           CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O"                                                      
7DE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C"                                                      
7DE SMILES           "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C"                                                      
7DE InChI            InChI                1.03  "InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3" 
7DE InChIKey         InChI                1.03  MSYGAHOHLUJIKV-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 
7DE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate" 
7DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 3,5-dimethyl-1-(3-nitrophenyl)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 
7DE "Create component"     2004-11-30 RCSB 
7DE "Modify aromatic_flag" 2011-06-04 RCSB 
7DE "Modify descriptor"    2011-06-04 RCSB 
# 
