data_WM1 # _chem_comp.id WM1 _chem_comp.name pyridine-2-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Picolinamide; 2-Pyridinecarboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-16 _chem_comp.pdbx_modified_date 2020-05-26 _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 122.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WM1 _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 4N1P _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 WM1 CAD CAD C 0 1 Y N N 0.663 -13.402 -5.166 -0.547 -1.217 -0.000 CAD WM1 1 WM1 CAG CAG C 0 1 Y N N 0.061 -12.149 -5.085 -1.932 -1.162 -0.000 CAG WM1 2 WM1 CAH CAH C 0 1 Y N N -0.457 -11.722 -3.865 -2.544 0.082 0.000 CAH WM1 3 WM1 CAI CAI C 0 1 Y N N -0.419 -12.525 -2.719 -1.760 1.225 0.000 CAI WM1 4 WM1 NAF NAF N 0 1 Y N N 0.159 -13.688 -2.806 -0.448 1.143 -0.000 NAF WM1 5 WM1 CAE CAE C 0 1 Y N N 0.682 -14.159 -3.986 0.177 -0.027 0.000 CAE WM1 6 WM1 CAB CAB C 0 1 N N N 1.335 -15.519 -4.088 1.658 -0.069 -0.000 CAB WM1 7 WM1 OAC OAC O 0 1 N N N 2.254 -15.604 -4.913 2.236 -1.138 -0.000 OAC WM1 8 WM1 NAA NAA N 0 1 N N N 0.913 -16.479 -3.184 2.365 1.079 0.000 NAA WM1 9 WM1 H1 H1 H 0 1 N N N 1.091 -13.770 -6.086 -0.037 -2.169 0.004 H1 WM1 10 WM1 H2 H2 H 0 1 N N N -0.003 -11.516 -5.958 -2.521 -2.067 -0.001 H2 WM1 11 WM1 H3 H3 H 0 1 N N N -0.902 -10.740 -3.801 -3.622 0.160 -0.000 H3 WM1 12 WM1 H4 H4 H 0 1 N N N -0.856 -12.190 -1.790 -2.234 2.195 0.000 H4 WM1 13 WM1 H5 H5 H 0 1 N N N 1.370 -17.368 -3.149 1.904 1.932 0.000 H5 WM1 14 WM1 H6 H6 H 0 1 N N N 0.151 -16.283 -2.566 3.335 1.051 0.000 H6 WM1 15 # 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 WM1 CAD CAG DOUB Y N 1 WM1 CAD CAE SING Y N 2 WM1 CAG CAH SING Y N 3 WM1 OAC CAB DOUB N N 4 WM1 CAB CAE SING N N 5 WM1 CAB NAA SING N N 6 WM1 CAE NAF DOUB Y N 7 WM1 CAH CAI DOUB Y N 8 WM1 NAF CAI SING Y N 9 WM1 CAD H1 SING N N 10 WM1 CAG H2 SING N N 11 WM1 CAH H3 SING N N 12 WM1 CAI H4 SING N N 13 WM1 NAA H5 SING N N 14 WM1 NAA H6 SING N N 15 # 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 WM1 SMILES ACDLabs 12.01 "O=C(N)c1ncccc1" WM1 InChI InChI 1.03 "InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)" WM1 InChIKey InChI 1.03 IBBMAWULFFBRKK-UHFFFAOYSA-N WM1 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccccn1" WM1 SMILES CACTVS 3.385 "NC(=O)c1ccccn1" WM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(=O)N" WM1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(=O)N" # 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 WM1 "SYSTEMATIC NAME" ACDLabs 12.01 pyridine-2-carboxamide WM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 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 WM1 "Create component" 2013-10-16 RCSB WM1 "Initial release" 2015-08-12 RCSB WM1 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 WM1 Picolinamide ? ? 2 WM1 2-Pyridinecarboxamide ? ? #