data_D8Q # _chem_comp.id D8Q _chem_comp.name "~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-10 _chem_comp.pdbx_modified_date 2018-05-25 _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 195.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8Q _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 6FG6 _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 D8Q C01 C1 C 0 1 N N N 33.863 -37.591 29.371 -3.896 1.479 0.006 C01 D8Q 1 D8Q C03 C2 C 0 1 N N N 35.958 -39.020 29.230 -1.512 1.012 -0.003 C03 D8Q 2 D8Q C04 C3 C 0 1 N N N 36.679 -40.266 28.722 -0.439 0.145 -0.004 C04 D8Q 3 D8Q C05 C4 C 0 1 N N N 35.955 -41.241 27.847 -0.671 -1.252 -0.001 C05 D8Q 4 D8Q C06 C5 C 0 1 N N N 34.518 -41.008 27.479 -1.953 -1.707 0.003 C06 D8Q 5 D8Q C07 C6 C 0 1 N N N 33.792 -39.755 28.002 -3.016 -0.785 0.003 C07 D8Q 6 D8Q C09 C7 C 0 1 N N N 38.140 -40.465 29.120 0.939 0.669 -0.008 C09 D8Q 7 D8Q C12 C8 C 0 1 N N N 40.215 -39.451 30.163 3.353 0.337 -0.013 C12 D8Q 8 D8Q C13 C9 C 0 1 N N N 41.139 -38.932 29.059 4.343 -0.830 -0.013 C13 D8Q 9 D8Q N02 N1 N 0 1 N N N 34.529 -38.782 28.869 -2.772 0.539 0.006 N02 D8Q 10 D8Q N11 N2 N 0 1 N N N 38.827 -39.348 29.749 1.984 -0.183 -0.009 N11 D8Q 11 D8Q N14 N3 N 0 1 N N N 42.365 -39.718 29.049 5.716 -0.308 -0.017 N14 D8Q 12 D8Q O08 O1 O 0 1 N N N 32.654 -39.557 27.715 -4.167 -1.188 0.006 O08 D8Q 13 D8Q O10 O2 O 0 1 N N N 38.686 -41.498 28.909 1.134 1.869 -0.011 O10 D8Q 14 D8Q H1 H1 H 0 1 N N N 34.566 -37.008 29.984 -4.834 0.924 0.004 H1 D8Q 15 D8Q H2 H2 H 0 1 N N N 33.520 -36.979 28.524 -3.846 2.104 0.897 H2 D8Q 16 D8Q H3 H3 H 0 1 N N N 32.999 -37.885 29.985 -3.844 2.107 -0.883 H3 D8Q 17 D8Q H4 H4 H 0 1 N N N 36.483 -38.309 29.852 -1.340 2.078 -0.006 H4 D8Q 18 D8Q H5 H5 H 0 1 N N N 36.469 -42.117 27.478 0.157 -1.945 -0.001 H5 D8Q 19 D8Q H6 H6 H 0 1 N N N 33.997 -41.715 26.851 -2.153 -2.768 0.005 H6 D8Q 20 D8Q H7 H7 H 0 1 N N N 40.454 -40.504 30.371 3.513 0.949 0.875 H7 D8Q 21 D8Q H8 H8 H 0 1 N N N 40.367 -38.854 31.074 3.509 0.945 -0.905 H8 D8Q 22 D8Q H9 H9 H 0 1 N N N 41.381 -37.876 29.249 4.188 -1.437 0.879 H9 D8Q 23 D8Q H10 H10 H 0 1 N N N 40.636 -39.024 28.085 4.183 -1.441 -0.901 H10 D8Q 24 D8Q H11 H11 H 0 1 N N N 38.333 -38.491 29.899 1.829 -1.140 -0.006 H11 D8Q 25 D8Q H12 H12 H 0 1 N N N 42.971 -39.382 28.329 5.869 0.314 0.763 H12 D8Q 26 D8Q H13 H13 H 0 1 N N N 42.822 -39.635 29.935 6.389 -1.060 -0.017 H13 D8Q 27 # 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 D8Q C06 C05 DOUB N N 1 D8Q C06 C07 SING N N 2 D8Q O08 C07 DOUB N N 3 D8Q C05 C04 SING N N 4 D8Q C07 N02 SING N N 5 D8Q C04 C09 SING N N 6 D8Q C04 C03 DOUB N N 7 D8Q N02 C03 SING N N 8 D8Q N02 C01 SING N N 9 D8Q O10 C09 DOUB N N 10 D8Q N14 C13 SING N N 11 D8Q C13 C12 SING N N 12 D8Q C09 N11 SING N N 13 D8Q N11 C12 SING N N 14 D8Q C01 H1 SING N N 15 D8Q C01 H2 SING N N 16 D8Q C01 H3 SING N N 17 D8Q C03 H4 SING N N 18 D8Q C05 H5 SING N N 19 D8Q C06 H6 SING N N 20 D8Q C12 H7 SING N N 21 D8Q C12 H8 SING N N 22 D8Q C13 H9 SING N N 23 D8Q C13 H10 SING N N 24 D8Q N11 H11 SING N N 25 D8Q N14 H12 SING N N 26 D8Q N14 H13 SING N N 27 # 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 D8Q InChI InChI 1.03 "InChI=1S/C9H13N3O2/c1-12-6-7(2-3-8(12)13)9(14)11-5-4-10/h2-3,6H,4-5,10H2,1H3,(H,11,14)" D8Q InChIKey InChI 1.03 MBASUXNNJWJUFS-UHFFFAOYSA-N D8Q SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCN" D8Q SMILES CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCN" D8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCN" D8Q SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCN" # 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 D8Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-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 D8Q "Create component" 2018-01-10 RCSB D8Q "Initial release" 2018-05-30 RCSB #