data_8UD # _chem_comp.id 8UD _chem_comp.name 2-amino-N-methylpyridine-3-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 151.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UD _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 5PP0 _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 8UD N1 N1 N 0 1 N N N -29.431 2.708 7.737 -2.181 0.889 -0.060 N1 8UD 1 8UD N3 N2 N 0 1 N N N -28.489 4.062 3.864 0.657 -2.190 -0.045 N3 8UD 2 8UD C4 C1 C 0 1 Y N N -31.336 2.713 5.708 0.618 1.489 0.037 C4 8UD 3 8UD C5 C2 C 0 1 Y N N -32.292 2.822 4.717 1.984 1.706 0.029 C5 8UD 4 8UD C6 C3 C 0 1 Y N N -31.946 3.340 3.492 2.846 0.624 -0.006 C6 8UD 5 8UD C7 C4 C 0 1 Y N N -29.729 3.646 4.156 1.092 -0.878 -0.022 C7 8UD 6 8UD C1 C5 C 0 1 N N N -28.557 2.695 8.896 -3.618 0.603 -0.047 C1 8UD 7 8UD C2 C6 C 0 1 N N N -28.998 3.018 6.514 -1.292 -0.120 0.026 C2 8UD 8 8UD C3 C7 C 0 1 Y N N -30.030 3.124 5.435 0.154 0.168 0.013 C3 8UD 9 8UD N2 N3 N 0 1 Y N N -30.693 3.737 3.229 2.389 -0.613 -0.033 N2 8UD 10 8UD O1 O1 O 0 1 N N N -27.812 3.243 6.290 -1.682 -1.268 0.114 O1 8UD 11 8UD H1 H1 H 0 1 N N N -30.396 2.475 7.860 -1.870 1.805 -0.134 H1 8UD 12 8UD H2 H2 H 0 1 N N N -28.465 4.405 2.925 -0.288 -2.390 0.044 H2 8UD 13 8UD H3 H3 H 0 1 N N N -28.226 4.793 4.493 1.298 -2.911 -0.150 H3 8UD 14 8UD H4 H4 H 0 1 N N N -31.595 2.316 6.679 -0.074 2.318 0.064 H4 8UD 15 8UD H5 H5 H 0 1 N N N -33.306 2.502 4.904 2.375 2.712 0.050 H5 8UD 16 8UD H6 H6 H 0 1 N N N -32.700 3.429 2.724 3.912 0.795 -0.012 H6 8UD 17 8UD H7 H7 H 0 1 N N N -29.135 2.412 9.788 -3.881 0.104 0.886 H7 8UD 18 8UD H8 H8 H 0 1 N N N -27.748 1.967 8.737 -4.175 1.536 -0.129 H8 8UD 19 8UD H9 H9 H 0 1 N N N -28.126 3.697 9.041 -3.867 -0.044 -0.888 H9 8UD 20 # 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 8UD N2 C6 DOUB Y N 1 8UD N2 C7 SING Y N 2 8UD C6 C5 SING Y N 3 8UD N3 C7 SING N N 4 8UD C7 C3 DOUB Y N 5 8UD C5 C4 DOUB Y N 6 8UD C3 C4 SING Y N 7 8UD C3 C2 SING N N 8 8UD O1 C2 DOUB N N 9 8UD C2 N1 SING N N 10 8UD N1 C1 SING N N 11 8UD N1 H1 SING N N 12 8UD N3 H2 SING N N 13 8UD N3 H3 SING N N 14 8UD C4 H4 SING N N 15 8UD C5 H5 SING N N 16 8UD C6 H6 SING N N 17 8UD C1 H7 SING N N 18 8UD C1 H8 SING N N 19 8UD C1 H9 SING N N 20 # 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 8UD SMILES ACDLabs 12.01 "N(C)C(c1cccnc1N)=O" 8UD InChI InChI 1.03 "InChI=1S/C7H9N3O/c1-9-7(11)5-3-2-4-10-6(5)8/h2-4H,1H3,(H2,8,10)(H,9,11)" 8UD InChIKey InChI 1.03 KOAUKLIDSVHLCP-UHFFFAOYSA-N 8UD SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cccnc1N" 8UD SMILES CACTVS 3.385 "CNC(=O)c1cccnc1N" 8UD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cccnc1N" 8UD SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cccnc1N" # 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 8UD "SYSTEMATIC NAME" ACDLabs 12.01 2-amino-N-methylpyridine-3-carboxamide 8UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-methyl-pyridine-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 8UD "Create component" 2017-03-03 RCSB 8UD "Initial release" 2017-03-15 RCSB #