data_UUM # _chem_comp.id UUM _chem_comp.name "5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 206.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UUM _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 5RJT _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 UUM N1 N1 N 0 1 N N N -17.095 17.178 25.916 -0.530 -0.559 0.001 N1 UUM 1 UUM N3 N2 N 0 1 Y N N -18.924 14.311 26.952 -4.074 -0.255 0.002 N3 UUM 2 UUM C4 C1 C 0 1 N N N -16.154 17.797 26.729 0.435 0.382 0.002 C4 UUM 3 UUM C5 C2 C 0 1 Y N N -17.741 15.960 26.084 -1.884 -0.178 0.002 C5 UUM 4 UUM C6 C3 C 0 1 Y N N -18.038 14.969 25.088 -2.373 1.136 -0.006 C6 UUM 5 UUM C7 C4 C 0 1 N N N -19.676 13.489 27.905 -5.453 -0.749 0.001 C7 UUM 6 UUM C8 C5 C 0 1 Y N N -18.315 15.515 27.258 -2.951 -1.018 0.001 C8 UUM 7 UUM N N3 N 0 1 Y N N -16.533 20.210 26.150 2.337 -1.240 -0.001 N UUM 8 UUM C C6 C 0 1 N N N -13.964 21.589 24.078 5.507 0.379 0.000 C UUM 9 UUM O O1 O 0 1 Y N N -15.938 21.150 25.421 3.546 -1.244 -0.002 O UUM 10 UUM C1 C7 C 0 1 Y N N -14.743 20.670 24.929 4.049 -0.002 -0.000 C1 UUM 11 UUM C2 C8 C 0 1 Y N N -14.561 19.367 25.369 2.993 0.845 0.001 C2 UUM 12 UUM C3 C9 C 0 1 Y N N -15.750 19.104 26.148 1.862 -0.019 0.001 C3 UUM 13 UUM N2 N4 N 0 1 Y N N -18.768 13.964 25.647 -3.680 1.089 -0.003 N2 UUM 14 UUM O1 O2 O 0 1 N N N -15.726 17.375 27.808 0.134 1.560 0.003 O1 UUM 15 UUM H1 H1 H 0 1 N N N -17.343 17.683 25.089 -0.290 -1.499 -0.005 H1 UUM 16 UUM H2 H2 H 0 1 N N N -17.730 15.014 24.054 -1.772 2.034 -0.009 H2 UUM 17 UUM H3 H3 H 0 1 N N N -20.064 12.596 27.393 -5.795 -0.873 1.028 H3 UUM 18 UUM H4 H4 H 0 1 N N N -19.013 13.181 28.727 -6.095 -0.033 -0.512 H4 UUM 19 UUM H5 H5 H 0 1 N N N -20.515 14.073 28.310 -5.495 -1.709 -0.514 H5 UUM 20 UUM H6 H6 H 0 1 N N N -18.293 16.007 28.219 -2.913 -2.098 0.000 H6 UUM 21 UUM H7 H7 H 0 1 N N N -14.501 22.544 23.981 5.859 0.469 1.028 H7 UUM 22 UUM H8 H8 H 0 1 N N N -12.980 21.767 24.536 6.083 -0.390 -0.515 H8 UUM 23 UUM H9 H9 H 0 1 N N N -13.830 21.141 23.082 5.634 1.332 -0.512 H9 UUM 24 UUM H10 H10 H 0 1 N N N -13.729 18.706 25.176 3.006 1.924 0.003 H10 UUM 25 # # 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 UUM C C1 SING N N 1 UUM C1 C2 DOUB Y N 2 UUM C1 O SING Y N 3 UUM C6 N2 DOUB Y N 4 UUM C6 C5 SING Y N 5 UUM C2 C3 SING Y N 6 UUM O N SING Y N 7 UUM N2 N3 SING Y N 8 UUM N1 C5 SING N N 9 UUM N1 C4 SING N N 10 UUM C5 C8 DOUB Y N 11 UUM C3 N DOUB Y N 12 UUM C3 C4 SING N N 13 UUM C4 O1 DOUB N N 14 UUM N3 C8 SING Y N 15 UUM N3 C7 SING N N 16 UUM N1 H1 SING N N 17 UUM C6 H2 SING N N 18 UUM C7 H3 SING N N 19 UUM C7 H4 SING N N 20 UUM C7 H5 SING N N 21 UUM C8 H6 SING N N 22 UUM C H7 SING N N 23 UUM C H8 SING N N 24 UUM C H9 SING N N 25 UUM C2 H10 SING N N 26 # # 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 UUM SMILES ACDLabs 12.01 "N(c1cn(C)nc1)C(=O)c2noc(C)c2" UUM InChI InChI 1.03 "InChI=1S/C9H10N4O2/c1-6-3-8(12-15-6)9(14)11-7-4-10-13(2)5-7/h3-5H,1-2H3,(H,11,14)" UUM InChIKey InChI 1.03 NZGVYOGTUDYUSZ-UHFFFAOYSA-N UUM SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)c2cc(C)on2)cn1" UUM SMILES CACTVS 3.385 "Cn1cc(NC(=O)c2cc(C)on2)cn1" UUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)Nc2cnn(c2)C" UUM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)Nc2cnn(c2)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 UUM "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide" UUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-methyl-~{N}-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UUM "Create component" 2020-06-02 RCSB UUM "Initial release" 2020-06-17 RCSB ##