data_DEE # _chem_comp.id DEE _chem_comp.name "3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-23 _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 168.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEE _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 1Y2B _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 DEE O7 O7 O 0 1 N N N 4.697 35.109 59.205 0.003 1.761 0.966 O7 DEE 1 DEE C6 C6 C 0 1 N N N 5.473 35.956 58.786 0.002 0.576 0.698 C6 DEE 2 DEE O8 O8 O 0 1 N N N 6.201 36.778 59.597 0.004 -0.337 1.688 O8 DEE 3 DEE C11 C11 C 0 1 N N N 6.271 36.421 60.990 0.007 0.093 3.075 C11 DEE 4 DEE C12 C12 C 0 1 N N N 7.038 37.501 61.721 0.009 -1.132 3.990 C12 DEE 5 DEE C1 C1 C 0 1 Y N N 5.456 36.403 57.401 -0.000 0.138 -0.707 C1 DEE 6 DEE C4 C4 C 0 1 Y N N 6.019 37.545 56.832 -1.139 -0.116 -1.504 C4 DEE 7 DEE C9 C9 C 0 1 N N N 6.798 38.676 57.392 -2.575 0.017 -1.066 C9 DEE 8 DEE C5 C5 C 0 1 Y N N 4.839 35.731 56.308 1.108 -0.105 -1.493 C5 DEE 9 DEE C10 C10 C 0 1 N N N 4.085 34.451 56.325 2.548 0.027 -1.069 C10 DEE 10 DEE N2 N2 N 0 1 Y N N 5.003 36.398 55.159 0.668 -0.482 -2.704 N2 DEE 11 DEE N3 N3 N 0 1 Y N N 5.710 37.485 55.504 -0.730 -0.478 -2.689 N3 DEE 12 DEE H111 1H11 H 0 0 N N N 6.702 35.405 61.151 -0.881 0.692 3.271 H111 DEE 13 DEE H112 2H11 H 0 0 N N N 5.266 36.232 61.435 0.898 0.691 3.267 H112 DEE 14 DEE H121 1H12 H 0 0 N N N 6.607 38.517 61.560 0.011 -0.808 5.031 H121 DEE 15 DEE H122 2H12 H 0 0 N N N 7.092 37.225 62.800 -0.881 -1.730 3.798 H122 DEE 16 DEE H123 3H12 H 0 0 N N N 8.043 37.690 61.276 0.898 -1.731 3.794 H123 DEE 17 DEE H91 1H9 H 0 1 N N N 7.651 38.185 57.915 -2.921 -0.932 -0.660 H91 DEE 18 DEE H92 2H9 H 0 1 N N N 7.248 39.589 56.937 -2.651 0.789 -0.300 H92 DEE 19 DEE H93 3H9 H 0 1 N N N 6.152 39.071 58.211 -3.192 0.293 -1.921 H93 DEE 20 DEE H101 1H10 H 0 0 N N N 3.283 34.584 57.088 2.896 -0.921 -0.661 H101 DEE 21 DEE H102 2H10 H 0 0 N N N 3.602 33.925 55.469 3.158 0.297 -1.931 H102 DEE 22 DEE H103 3H10 H 0 0 N N N 4.770 33.704 56.790 2.633 0.802 -0.308 H103 DEE 23 DEE HN2 HN2 H 0 1 N N N 4.666 36.137 54.232 1.226 -0.718 -3.461 HN2 DEE 24 # 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 DEE O7 C6 DOUB N N 1 DEE C6 O8 SING N N 2 DEE C6 C1 SING N N 3 DEE O8 C11 SING N N 4 DEE C11 C12 SING N N 5 DEE C11 H111 SING N N 6 DEE C11 H112 SING N N 7 DEE C12 H121 SING N N 8 DEE C12 H122 SING N N 9 DEE C12 H123 SING N N 10 DEE C1 C4 SING Y N 11 DEE C1 C5 DOUB Y N 12 DEE C4 C9 SING N N 13 DEE C4 N3 DOUB Y N 14 DEE C9 H91 SING N N 15 DEE C9 H92 SING N N 16 DEE C9 H93 SING N N 17 DEE C5 C10 SING N N 18 DEE C5 N2 SING Y N 19 DEE C10 H101 SING N N 20 DEE C10 H102 SING N N 21 DEE C10 H103 SING N N 22 DEE N2 N3 SING Y N 23 DEE N2 HN2 SING N N 24 # 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 DEE SMILES ACDLabs 10.04 "O=C(OCC)c1c(nnc1C)C" DEE SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)c1c(C)[nH]nc1C" DEE SMILES CACTVS 3.341 "CCOC(=O)c1c(C)[nH]nc1C" DEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c([nH]nc1C)C" DEE SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c([nH]nc1C)C" DEE InChI InChI 1.03 "InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)" DEE InChIKey InChI 1.03 BCKARVLFIJPHQU-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 DEE "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate" DEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 3,5-dimethyl-1H-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 DEE "Create component" 2004-11-23 RCSB DEE "Modify descriptor" 2011-06-04 RCSB #