data_PZX # _chem_comp.id PZX _chem_comp.name "pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-20 _chem_comp.pdbx_modified_date 2013-04-26 _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 217.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4IE9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PZX C7 C7 C 0 1 N N N 25.055 -8.145 1.925 5.796 0.539 -0.002 C7 PZX 1 PZX C16 C16 C 0 1 Y N N 26.020 -8.919 1.012 4.289 0.499 -0.004 C16 PZX 2 PZX C6 C6 C 0 1 Y N N 27.263 -9.234 1.356 3.515 -0.611 0.002 C6 PZX 3 PZX N8 N8 N 0 1 Y N N 25.764 -9.364 -0.225 3.460 1.565 -0.004 N8 PZX 4 PZX N12 N12 N 0 1 Y N N 26.796 -9.890 -0.680 2.236 1.176 0.001 N12 PZX 5 PZX C9 C9 C 0 1 Y N N 27.729 -9.862 0.285 2.180 -0.142 -0.001 C9 PZX 6 PZX C10 C10 C 0 1 N N N 29.148 -10.416 0.211 0.958 -0.969 0.002 C10 PZX 7 PZX O14 O14 O 0 1 N N N 29.510 -11.163 -0.696 1.045 -2.181 -0.001 O14 PZX 8 PZX O13 O13 O 0 1 N N N 30.014 -9.896 1.120 -0.254 -0.381 0.008 O13 PZX 9 PZX C5 C5 C 0 1 N N N 31.307 -10.453 1.421 -1.412 -1.257 0.011 C5 PZX 10 PZX C11 C11 C 0 1 Y N N 31.756 -10.333 2.732 -2.670 -0.426 0.017 C11 PZX 11 PZX C3 C3 C 0 1 Y N N 30.864 -10.464 3.808 -3.248 -0.037 1.216 C3 PZX 12 PZX C2 C2 C 0 1 Y N N 31.357 -10.311 5.115 -4.404 0.726 1.174 C2 PZX 13 PZX C1 C1 C 0 1 Y N N 32.738 -10.084 5.288 -4.939 1.071 -0.053 C1 PZX 14 PZX N15 N15 N 0 1 Y N N 33.549 -9.987 4.233 -4.362 0.683 -1.173 N15 PZX 15 PZX C4 C4 C 0 1 Y N N 33.117 -10.073 2.980 -3.258 -0.039 -1.171 C4 PZX 16 PZX H1 H1 H 0 1 N N N 24.483 -8.855 2.541 6.160 0.543 -1.030 H1 PZX 17 PZX H2 H2 H 0 1 N N N 25.629 -7.472 2.579 6.135 1.441 0.507 H2 PZX 18 PZX H3 H3 H 0 1 N N N 24.362 -7.554 1.308 6.182 -0.339 0.516 H3 PZX 19 PZX H4 H4 H 0 1 N N N 27.773 -9.028 2.286 3.847 -1.639 0.007 H4 PZX 20 PZX H5 H5 H 0 1 N N N 24.889 -9.287 -0.703 3.748 2.491 -0.007 H5 PZX 21 PZX H6 H6 H 0 1 N N N 31.271 -11.526 1.179 -1.395 -1.884 -0.881 H6 PZX 22 PZX H7 H7 H 0 1 N N N 32.042 -9.955 0.771 -1.388 -1.887 0.899 H7 PZX 23 PZX H8 H8 H 0 1 N N N 29.820 -10.678 3.635 -2.808 -0.322 2.160 H8 PZX 24 PZX H9 H9 H 0 1 N N N 30.694 -10.366 5.966 -4.882 1.046 2.088 H9 PZX 25 PZX H10 H10 H 0 1 N N N 33.143 -9.988 6.284 -5.840 1.665 -0.095 H10 PZX 26 PZX H11 H11 H 0 1 N N N 33.805 -9.944 2.157 -2.812 -0.334 -2.109 H11 PZX 27 # 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 PZX O14 C10 DOUB N N 1 PZX N12 N8 SING Y N 2 PZX N12 C9 DOUB Y N 3 PZX N8 C16 SING Y N 4 PZX C10 C9 SING N N 5 PZX C10 O13 SING N N 6 PZX C9 C6 SING Y N 7 PZX C16 C6 DOUB Y N 8 PZX C16 C7 SING N N 9 PZX O13 C5 SING N N 10 PZX C5 C11 SING N N 11 PZX C11 C4 DOUB Y N 12 PZX C11 C3 SING Y N 13 PZX C4 N15 SING Y N 14 PZX C3 C2 DOUB Y N 15 PZX N15 C1 DOUB Y N 16 PZX C2 C1 SING Y N 17 PZX C7 H1 SING N N 18 PZX C7 H2 SING N N 19 PZX C7 H3 SING N N 20 PZX C6 H4 SING N N 21 PZX N8 H5 SING N N 22 PZX C5 H6 SING N N 23 PZX C5 H7 SING N N 24 PZX C3 H8 SING N N 25 PZX C2 H9 SING N N 26 PZX C1 H10 SING N N 27 PZX C4 H11 SING N N 28 # 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 PZX SMILES ACDLabs 12.01 "O=C(OCc1cccnc1)c2nnc(c2)C" PZX InChI InChI 1.03 "InChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14)" PZX InChIKey InChI 1.03 VPQUTEUTVVBFOS-UHFFFAOYSA-N PZX SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc(c1)C(=O)OCc2cccnc2" PZX SMILES CACTVS 3.370 "Cc1[nH]nc(c1)C(=O)OCc2cccnc2" PZX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n[nH]1)C(=O)OCc2cccnc2" PZX SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n[nH]1)C(=O)OCc2cccnc2" # 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 PZX "SYSTEMATIC NAME" ACDLabs 12.01 "pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate" PZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-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 PZX "Create component" 2012-12-20 PDBJ PZX "Initial release" 2013-05-01 RCSB #