data_UVV # _chem_comp.id UVV _chem_comp.name "3-amino-1,6-dimethylpyridin-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2 O" _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 138.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVV _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 5RK3 _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 UVV N1 N1 N 0 1 N N N -21.225 12.202 25.834 -0.711 0.615 0.002 N1 UVV 1 UVV C4 C1 C 0 1 N N N -19.238 13.624 25.571 1.430 -0.445 -0.001 C4 UVV 2 UVV C5 C2 C 0 1 N N N -20.163 12.604 25.040 0.632 0.720 0.001 C5 UVV 3 UVV C6 C3 C 0 1 N N N -22.155 11.205 25.239 -1.532 1.828 -0.003 C6 UVV 4 UVV N N2 N 0 1 N N N -18.306 14.114 24.681 2.827 -0.347 -0.000 N UVV 5 UVV C C4 C 0 1 N N N -22.470 12.310 28.021 -2.818 -0.691 0.001 C UVV 6 UVV O O1 O 0 1 N N N -20.020 12.092 23.939 1.158 1.822 0.001 O UVV 7 UVV C1 C5 C 0 1 N N N -21.370 12.746 27.137 -1.313 -0.604 0.001 C1 UVV 8 UVV C2 C6 C 0 1 N N N -20.480 13.651 27.613 -0.579 -1.740 -0.001 C2 UVV 9 UVV C3 C7 C 0 1 N N N -19.391 14.111 26.837 0.822 -1.670 -0.001 C3 UVV 10 UVV H1 H1 H 0 1 N N N -22.950 10.968 25.961 -1.740 2.131 1.024 H1 UVV 11 UVV H2 H2 H 0 1 N N N -22.603 11.621 24.325 -0.997 2.628 -0.516 H2 UVV 12 UVV H3 H3 H 0 1 N N N -21.600 10.288 24.991 -2.471 1.630 -0.520 H3 UVV 13 UVV H4 H4 H 0 1 N N N -17.733 14.794 25.138 3.369 -1.151 -0.000 H4 UVV 14 UVV H5 H5 H 0 1 N N N -17.733 13.363 24.351 3.252 0.525 -0.000 H5 UVV 15 UVV H6 H6 H 0 1 N N N -22.406 12.847 28.979 -3.181 -0.711 -1.027 H6 UVV 16 UVV H7 H7 H 0 1 N N N -23.435 12.530 27.541 -3.129 -1.601 0.514 H7 UVV 17 UVV H8 H8 H 0 1 N N N -22.388 11.228 28.201 -3.232 0.176 0.516 H8 UVV 18 UVV H9 H9 H 0 1 N N N -20.607 14.032 28.615 -1.071 -2.701 -0.001 H9 UVV 19 UVV H10 H10 H 0 1 N N N -18.695 14.833 27.238 1.414 -2.573 -0.002 H10 UVV 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 UVV O C5 DOUB N N 1 UVV N C4 SING N N 2 UVV C5 C4 SING N N 3 UVV C5 N1 SING N N 4 UVV C6 N1 SING N N 5 UVV C4 C3 DOUB N N 6 UVV N1 C1 SING N N 7 UVV C3 C2 SING N N 8 UVV C1 C2 DOUB N N 9 UVV C1 C SING N N 10 UVV C6 H1 SING N N 11 UVV C6 H2 SING N N 12 UVV C6 H3 SING N N 13 UVV N H4 SING N N 14 UVV N H5 SING N N 15 UVV C H6 SING N N 16 UVV C H7 SING N N 17 UVV C H8 SING N N 18 UVV C2 H9 SING N N 19 UVV C3 H10 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 UVV SMILES ACDLabs 12.01 "N1(C(C)=CC=C(C1=O)N)C" UVV InChI InChI 1.03 "InChI=1S/C7H10N2O/c1-5-3-4-6(8)7(10)9(5)2/h3-4H,8H2,1-2H3" UVV InChIKey InChI 1.03 VFLVYBUNQQTDOV-UHFFFAOYSA-N UVV SMILES_CANONICAL CACTVS 3.385 "CN1C(=CC=C(N)C1=O)C" UVV SMILES CACTVS 3.385 "CN1C(=CC=C(N)C1=O)C" UVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC=C(C(=O)N1C)N" UVV SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC=C(C(=O)N1C)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 UVV "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-1,6-dimethylpyridin-2(1H)-one" UVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azanyl-1,6-dimethyl-pyridin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UVV "Create component" 2020-06-02 RCSB UVV "Initial release" 2020-06-17 RCSB ##