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 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 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 Y 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 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" 6DE InChI InChI 1.03 "InChI=1S/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 1.03 XQCKNCFQOJFQFK-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6DE "Create component" 2004-11-30 RCSB 6DE "Modify aromatic_flag" 2011-06-04 RCSB 6DE "Modify descriptor" 2011-06-04 RCSB #