data_OUW # _chem_comp.id OUW _chem_comp.name "~{N}-methyl-4-(methylamino)pyridine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 165.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUW _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 6YKJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OUW CAA C1 C 0 1 N N N 22.079 -29.605 25.920 4.325 -0.076 -0.004 CAA OUW 1 OUW CAB C2 C 0 1 N N N 25.986 -23.144 26.450 -4.302 -0.535 -0.005 CAB OUW 2 OUW CAD C3 C 0 1 Y N N 21.192 -24.083 26.652 -0.889 1.951 0.005 CAD OUW 3 OUW CAE C4 C 0 1 Y N N 22.238 -23.194 26.820 -2.007 1.138 0.002 CAE OUW 4 OUW CAF C5 C 0 1 Y N N 23.760 -24.949 26.319 -0.547 -0.759 0.004 CAF OUW 5 OUW CAJ C6 C 0 1 N N N 22.873 -27.230 25.796 1.911 -0.405 -0.000 CAJ OUW 6 OUW CAK C7 C 0 1 Y N N 23.541 -23.619 26.656 -1.844 -0.246 0.001 CAK OUW 7 OUW CAL C8 C 0 1 Y N N 22.660 -25.772 26.163 0.526 0.123 -0.003 CAL OUW 8 OUW NAG N1 N 0 1 Y N N 21.430 -25.337 26.330 0.323 1.436 0.003 NAG OUW 9 OUW NAH N2 N 0 1 N N N 21.912 -28.207 26.253 2.956 0.446 -0.007 NAH OUW 10 OUW NAI N3 N 0 1 N N N 24.654 -22.705 26.830 -2.947 -1.094 -0.002 NAI OUW 11 OUW OAC O1 O 0 1 N N N 23.809 -27.538 25.134 2.104 -1.604 0.008 OAC OUW 12 OUW H1 H1 H 0 1 N N N 21.253 -30.187 26.354 5.031 0.755 -0.010 H1 OUW 13 OUW H2 H2 H 0 1 N N N 22.076 -29.724 24.826 4.482 -0.679 0.890 H2 OUW 14 OUW H3 H3 H 0 1 N N N 23.035 -29.967 26.326 4.481 -0.692 -0.890 H3 OUW 15 OUW H4 H4 H 0 1 N N N 26.708 -22.337 26.645 -5.030 -1.346 -0.007 H4 OUW 16 OUW H5 H5 H 0 1 N N N 26.261 -24.032 27.038 -4.443 0.078 0.885 H5 OUW 17 OUW H6 H6 H 0 1 N N N 25.998 -23.395 25.379 -4.439 0.079 -0.895 H6 OUW 18 OUW H7 H7 H 0 1 N N N 20.174 -23.747 26.786 -1.011 3.024 0.005 H7 OUW 19 OUW H8 H8 H 0 1 N N N 22.035 -22.166 27.080 -2.997 1.571 -0.000 H8 OUW 20 OUW H9 H9 H 0 1 N N N 24.762 -25.329 26.183 -0.380 -1.826 0.003 H9 OUW 21 OUW H10 H10 H 0 1 N N N 21.128 -27.916 26.802 2.803 1.404 -0.013 H10 OUW 22 OUW H11 H11 H 0 1 N N N 24.689 -22.466 27.800 -2.820 -2.056 -0.002 H11 OUW 23 # # 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 OUW OAC CAJ DOUB N N 1 OUW CAJ CAL SING N N 2 OUW CAJ NAH SING N N 3 OUW CAA NAH SING N N 4 OUW CAL CAF DOUB Y N 5 OUW CAL NAG SING Y N 6 OUW CAF CAK SING Y N 7 OUW NAG CAD DOUB Y N 8 OUW CAB NAI SING N N 9 OUW CAD CAE SING Y N 10 OUW CAK CAE DOUB Y N 11 OUW CAK NAI SING N N 12 OUW CAA H1 SING N N 13 OUW CAA H2 SING N N 14 OUW CAA H3 SING N N 15 OUW CAB H4 SING N N 16 OUW CAB H5 SING N N 17 OUW CAB H6 SING N N 18 OUW CAD H7 SING N N 19 OUW CAE H8 SING N N 20 OUW CAF H9 SING N N 21 OUW NAH H10 SING N N 22 OUW NAI H11 SING N N 23 # # 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 OUW InChI InChI 1.03 "InChI=1S/C8H11N3O/c1-9-6-3-4-11-7(5-6)8(12)10-2/h3-5H,1-2H3,(H,9,11)(H,10,12)" OUW InChIKey InChI 1.03 YKMVOSKHDGRIPD-UHFFFAOYSA-N OUW SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cc(NC)ccn1" OUW SMILES CACTVS 3.385 "CNC(=O)c1cc(NC)ccn1" OUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccnc(c1)C(=O)NC" OUW SMILES "OpenEye OEToolkits" 2.0.7 "CNc1ccnc(c1)C(=O)NC" # _pdbx_chem_comp_identifier.comp_id OUW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-methyl-4-(methylamino)pyridine-2-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 OUW "Create component" 2020-04-06 PDBE OUW "Initial release" 2020-07-15 RCSB ##