data_1QP # _chem_comp.id 1QP _chem_comp.name "ethyl pyrazolo[1,5-a]pyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-29 _chem_comp.pdbx_modified_date 2013-05-17 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QP _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 4KFB _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 1QP O1 O1 O 0 1 N N N 52.846 -20.491 42.885 1.386 -1.600 0.002 O1 1QP 1 1QP C1 C1 C 0 1 N N N 53.950 -20.078 43.155 1.417 -0.384 0.005 C1 1QP 2 1QP O2 O2 O 0 1 N N N 54.275 -19.623 44.445 2.602 0.261 0.003 O2 1QP 3 1QP C9 C9 C 0 1 N N N 53.190 -19.222 45.245 3.799 -0.561 -0.004 C9 1QP 4 1QP C10 C10 C 0 1 N N N 53.708 -18.919 46.629 5.036 0.339 -0.006 C10 1QP 5 1QP C2 C2 C 0 1 Y N N 55.012 -20.044 42.082 0.169 0.380 0.006 C2 1QP 6 1QP C8 C8 C 0 1 Y N N 54.878 -20.509 40.771 0.043 1.781 0.004 C8 1QP 7 1QP N2 N2 N 0 1 Y N N 56.069 -20.283 40.150 -1.227 2.089 -0.001 N2 1QP 8 1QP N1 N1 N 0 1 Y N N 56.917 -19.686 41.065 -1.995 0.918 -0.001 N1 1QP 9 1QP C3 C3 C 0 1 Y N N 56.312 -19.534 42.221 -1.139 -0.146 0.003 C3 1QP 10 1QP C7 C7 C 0 1 Y N N 58.225 -19.285 40.867 -3.341 0.711 -0.004 C7 1QP 11 1QP C6 C6 C 0 1 Y N N 58.924 -18.703 41.907 -3.847 -0.543 -0.003 C6 1QP 12 1QP C5 C5 C 0 1 Y N N 58.311 -18.530 43.129 -2.989 -1.652 0.001 C5 1QP 13 1QP C4 C4 C 0 1 Y N N 57.007 -18.941 43.303 -1.639 -1.454 -0.002 C4 1QP 14 1QP H1 H1 H 0 1 N N N 52.725 -18.322 44.817 3.811 -1.193 0.884 H1 1QP 15 1QP H2 H2 H 0 1 N N N 52.446 -20.031 45.295 3.805 -1.188 -0.896 H2 1QP 16 1QP H3 H3 H 0 1 N N N 52.874 -18.603 47.272 5.935 -0.278 -0.011 H3 1QP 17 1QP H4 H4 H 0 1 N N N 54.175 -19.821 47.051 5.024 0.971 -0.894 H4 1QP 18 1QP H5 H5 H 0 1 N N N 54.454 -18.112 46.573 5.030 0.966 0.886 H5 1QP 19 1QP H6 H6 H 0 1 N N N 53.999 -20.961 40.334 0.861 2.486 0.005 H6 1QP 20 1QP H7 H7 H 0 1 N N N 58.697 -19.426 39.906 -4.012 1.557 -0.007 H7 1QP 21 1QP H8 H8 H 0 1 N N N 59.946 -18.385 41.763 -4.917 -0.692 -0.006 H8 1QP 22 1QP H9 H9 H 0 1 N N N 58.850 -18.074 43.947 -3.394 -2.653 0.003 H9 1QP 23 1QP H10 H10 H 0 1 N N N 56.519 -18.812 44.258 -0.964 -2.297 -0.003 H10 1QP 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 1QP N2 C8 DOUB Y N 1 1QP N2 N1 SING Y N 2 1QP C8 C2 SING Y N 3 1QP C7 N1 SING Y N 4 1QP C7 C6 DOUB Y N 5 1QP N1 C3 SING Y N 6 1QP C6 C5 SING Y N 7 1QP C2 C3 DOUB Y N 8 1QP C2 C1 SING N N 9 1QP C3 C4 SING Y N 10 1QP O1 C1 DOUB N N 11 1QP C5 C4 DOUB Y N 12 1QP C1 O2 SING N N 13 1QP O2 C9 SING N N 14 1QP C9 C10 SING N N 15 1QP C9 H1 SING N N 16 1QP C9 H2 SING N N 17 1QP C10 H3 SING N N 18 1QP C10 H4 SING N N 19 1QP C10 H5 SING N N 20 1QP C8 H6 SING N N 21 1QP C7 H7 SING N N 22 1QP C6 H8 SING N N 23 1QP C5 H9 SING N N 24 1QP C4 H10 SING N N 25 # 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 1QP SMILES ACDLabs 12.01 "O=C(OCC)c1c2ccccn2nc1" 1QP InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3" 1QP InChIKey InChI 1.03 IDHMFSBXNNIWCT-UHFFFAOYSA-N 1QP SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)c1cnn2ccccc12" 1QP SMILES CACTVS 3.370 "CCOC(=O)c1cnn2ccccc12" 1QP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cnn2c1cccc2" 1QP SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cnn2c1cccc2" # 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 1QP "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl pyrazolo[1,5-a]pyridine-3-carboxylate" 1QP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl pyrazolo[1,5-a]pyridine-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 1QP "Create component" 2013-04-29 RCSB 1QP "Initial release" 2013-05-15 RCSB 1QP "Other modification" 2013-05-17 RCSB #