data_6DE
# 
_chem_comp.id                                    6DE 
_chem_comp.name                                  "1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Cl N2 O2" 
_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                    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                        278.734 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6DE 
_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        1Y2H 
_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 
6DE O14  O14  O  0 1 N N N -0.281 48.013 -12.747 -0.639 -1.608 3.171  O14  6DE 1  
6DE C13  C13  C  0 1 N N N -0.031 48.220 -11.567 -0.185 -0.538 2.817  C13  6DE 2  
6DE O15  O15  O  0 1 N N N -0.972 48.291 -10.604 0.473  0.239  3.699  O15  6DE 3  
6DE C16  C16  C  0 1 N N N -2.347 48.544 -10.971 0.640  -0.200 5.072  C16  6DE 4  
6DE C17  C17  C  0 1 N N N -2.993 49.419 -9.873  1.416  0.859  5.856  C17  6DE 5  
6DE C12  C12  C  0 1 Y N N 1.410  48.399 -11.148 -0.354 -0.091 1.424  C12  6DE 6  
6DE C18  C18  C  0 1 Y N N 1.840  49.019 -9.970  0.509  -0.334 0.374  C18  6DE 7  
6DE C19  C19  C  0 1 N N N 0.991  49.649 -8.862  1.799  -1.111 0.441  C19  6DE 8  
6DE C10  C10  C  0 1 Y N N 2.547  47.978 -11.856 -1.429 0.671  0.912  C10  6DE 9  
6DE C11  C11  C  0 1 N N N 2.535  47.253 -13.201 -2.611 1.175  1.699  C11  6DE 10 
6DE N9   N9   N  0 1 Y N N 3.717  48.269 -11.245 -1.218 0.863  -0.360 N9   6DE 11 
6DE N1   N1   N  0 1 Y N N 3.312  48.969 -9.996  -0.017 0.241  -0.720 N1   6DE 12 
6DE C2   C2   C  0 1 Y N N 4.189  49.437 -9.074  0.544  0.227  -2.004 C2   6DE 13 
6DE C3   C3   C  0 1 Y N N 4.558  48.619 -8.020  -0.238 -0.101 -3.104 C3   6DE 14 
6DE CL4  CL4  CL 0 0 N N N 3.845  47.038 -7.954  -1.916 -0.489 -2.890 CL4  6DE 15 
6DE C5   C5   C  0 1 Y N N 5.464  49.040 -7.046  0.318  -0.108 -4.369 C5   6DE 16 
6DE C6   C6   C  0 1 Y N N 6.015  50.314 -7.138  1.655  0.200  -4.539 C6   6DE 17 
6DE C7   C7   C  0 1 Y N N 5.656  51.156 -8.197  2.438  0.522  -3.446 C7   6DE 18 
6DE C8   C8   C  0 1 Y N N 4.745  50.718 -9.166  1.886  0.537  -2.180 C8   6DE 19 
6DE H161 1H16 H  0 0 N N N -2.919 47.606 -11.163 1.191  -1.140 5.088  H161 6DE 20 
6DE H162 2H16 H  0 0 N N N -2.444 48.992 -11.988 -0.338 -0.345 5.529  H162 6DE 21 
6DE H171 1H17 H  0 0 N N N -2.421 50.357 -9.681  1.542  0.528  6.887  H171 6DE 22 
6DE H172 2H17 H  0 0 N N N -4.054 49.614 -10.156 2.395  1.004  5.400  H172 6DE 23 
6DE H173 3H17 H  0 0 N N N -2.896 48.971 -8.856  0.865  1.799  5.841  H173 6DE 24 
6DE H191 1H19 H  0 0 N N N 0.280  48.853 -8.539  2.631  -0.421 0.578  H191 6DE 25 
6DE H192 2H19 H  0 0 N N N 1.334  50.143 -7.923  1.761  -1.807 1.279  H192 6DE 26 
6DE H193 3H19 H  0 0 N N N 0.338  50.395 -9.372  1.937  -1.667 -0.486 H193 6DE 27 
6DE H111 1H11 H  0 0 N N N 1.942  47.888 -13.900 -2.383 2.162  2.103  H111 6DE 28 
6DE H112 2H11 H  0 0 N N N 3.438  46.919 -13.763 -3.481 1.242  1.046  H112 6DE 29 
6DE H113 3H11 H  0 0 N N N 1.889  46.353 -13.072 -2.822 0.487  2.518  H113 6DE 30 
6DE H5   H5   H  0 1 N N N 5.742  48.373 -6.212  -0.290 -0.359 -5.225 H5   6DE 31 
6DE H6   H6   H  0 1 N N N 6.734  50.655 -6.374  2.088  0.190  -5.529 H6   6DE 32 
6DE H7   H7   H  0 1 N N N 6.092  52.167 -8.268  3.482  0.763  -3.582 H7   6DE 33 
6DE H8   H8   H  0 1 N N N 4.466  51.382 -10.001 2.499  0.789  -1.327 H8   6DE 34 
# 
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 
6DE O14 C13  DOUB N N 1  
6DE C13 O15  SING N N 2  
6DE C13 C12  SING N N 3  
6DE O15 C16  SING N N 4  
6DE C16 C17  SING N N 5  
6DE C16 H161 SING N N 6  
6DE C16 H162 SING N N 7  
6DE C17 H171 SING N N 8  
6DE C17 H172 SING N N 9  
6DE C17 H173 SING N N 10 
6DE C12 C18  DOUB Y N 11 
6DE C12 C10  SING Y N 12 
6DE C18 C19  SING N N 13 
6DE C18 N1   SING Y N 14 
6DE C19 H191 SING N N 15 
6DE C19 H192 SING N N 16 
6DE C19 H193 SING N N 17 
6DE C10 C11  SING N N 18 
6DE C10 N9   DOUB Y N 19 
6DE C11 H111 SING N N 20 
6DE C11 H112 SING N N 21 
6DE C11 H113 SING N N 22 
6DE N9  N1   SING Y N 23 
6DE N1  C2   SING N N 24 
6DE C2  C3   DOUB Y N 25 
6DE C2  C8   SING Y N 26 
6DE C3  CL4  SING N N 27 
6DE C3  C5   SING Y N 28 
6DE C5  C6   DOUB Y N 29 
6DE C5  H5   SING N N 30 
6DE C6  C7   SING Y N 31 
6DE C6  H6   SING N N 32 
6DE C7  C8   DOUB Y N 33 
6DE C7  H7   SING N N 34 
6DE C8  H8   SING N N 35 
# 
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 
6DE SMILES           ACDLabs              10.04 Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C                                                             
6DE InChI            InChI                1.02b InChI=1/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3 
6DE InChIKey         InChI                1.02b XQCKNCFQOJFQFK-UHFFFAOYAT                                                                   
6DE SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl                                                             
6DE SMILES           CACTVS               3.341 CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl                                                             
6DE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C                                                             
6DE SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)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 
6DE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate" 
6DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate"    
# 
