data_K3A # _chem_comp.id K3A _chem_comp.name "N-(5-methyl-1H-pyrazol-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 139.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3A _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 5QK3 _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 K3A N1 N1 N 0 1 Y N N -4.277 -0.256 3.324 2.223 0.991 -0.000 N1 K3A 1 K3A C4 C1 C 0 1 Y N N -4.726 0.708 2.543 2.046 -0.347 -0.000 C4 K3A 2 K3A C5 C2 C 0 1 N N N -5.789 0.409 1.590 3.137 -1.386 -0.000 C5 K3A 3 K3A N N2 N 0 1 N N N -2.108 2.218 4.605 -1.336 0.838 0.000 N K3A 4 K3A C C3 C 0 1 N N N -0.705 4.020 5.511 -3.655 -0.024 -0.000 C K3A 5 K3A O O1 O 0 1 N N N -2.625 4.357 3.991 -1.703 -1.350 0.000 O K3A 6 K3A C1 C4 C 0 1 N N N -1.894 3.587 4.622 -2.162 -0.228 -0.000 C1 K3A 7 K3A C2 C5 C 0 1 Y N N -3.138 1.595 3.853 0.052 0.648 0.000 C2 K3A 8 K3A C3 C6 C 0 1 Y N N -4.038 1.949 2.821 0.716 -0.590 0.000 C3 K3A 9 K3A N2 N3 N 0 1 Y N N -3.353 0.287 4.091 0.960 1.596 -0.000 N2 K3A 10 K3A H1 H1 H 0 1 N N N -4.578 -1.210 3.332 3.076 1.453 0.003 H1 K3A 11 K3A H2 H2 H 0 1 N N N -5.347 0.092 0.634 3.400 -1.637 -1.028 H2 K3A 12 K3A H3 H3 H 0 1 N N N -6.421 -0.399 1.987 4.014 -0.992 0.513 H3 K3A 13 K3A H4 H4 H 0 1 N N N -6.401 1.309 1.430 2.787 -2.281 0.514 H4 K3A 14 K3A H5 H5 H 0 1 N N N -1.504 1.638 5.152 -1.703 1.736 0.000 H5 K3A 15 K3A H6 H6 H 0 1 N N N -0.613 5.116 5.493 -3.876 1.044 -0.000 H6 K3A 16 K3A H7 H7 H 0 1 N N N -0.878 3.684 6.544 -4.085 -0.484 -0.890 H7 K3A 17 K3A H8 H8 H 0 1 N N N 0.222 3.568 5.129 -4.085 -0.484 0.890 H8 K3A 18 K3A H9 H9 H 0 1 N N N -4.178 2.913 2.354 0.247 -1.562 0.000 H9 K3A 19 # 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 K3A C5 C4 SING N N 1 K3A C4 C3 DOUB Y N 2 K3A C4 N1 SING Y N 3 K3A C3 C2 SING Y N 4 K3A N1 N2 SING Y N 5 K3A C2 N2 DOUB Y N 6 K3A C2 N SING N N 7 K3A O C1 DOUB N N 8 K3A N C1 SING N N 9 K3A C1 C SING N N 10 K3A N1 H1 SING N N 11 K3A C5 H2 SING N N 12 K3A C5 H3 SING N N 13 K3A C5 H4 SING N N 14 K3A N H5 SING N N 15 K3A C H6 SING N N 16 K3A C H7 SING N N 17 K3A C H8 SING N N 18 K3A C3 H9 SING N N 19 # 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 K3A SMILES ACDLabs 12.01 "n1nc(NC(C)=O)cc1C" K3A InChI InChI 1.03 "InChI=1S/C6H9N3O/c1-4-3-6(9-8-4)7-5(2)10/h3H,1-2H3,(H2,7,8,9,10)" K3A InChIKey InChI 1.03 LUFRABHJXNJTNZ-UHFFFAOYSA-N K3A SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(C)[nH]n1" K3A SMILES CACTVS 3.385 "CC(=O)Nc1cc(C)[nH]n1" K3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)NC(=O)C" K3A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)NC(=O)C" # 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 K3A "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-methyl-1H-pyrazol-3-yl)acetamide" K3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-methyl-1~{H}-pyrazol-3-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K3A "Create component" 2018-10-25 RCSB K3A "Initial release" 2018-12-19 RCSB #