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 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 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 Y 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 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" 3DE InChI InChI 1.03 "InChI=1S/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" 3DE InChIKey InChI 1.03 BUIZDUYEIRRDAV-UHFFFAOYSA-O # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3DE "Create component" 2004-11-23 RCSB 3DE "Modify aromatic_flag" 2011-06-04 RCSB 3DE "Modify descriptor" 2011-06-04 RCSB #