data_2FQ # _chem_comp.id 2FQ _chem_comp.name "6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-10 _chem_comp.pdbx_modified_date 2013-12-13 _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 190.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2FQ _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 4N5D _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 2FQ O O O 0 1 N N N -28.591 -28.511 4.620 2.898 1.329 0.003 O 2FQ 1 2FQ C6 C6 C 0 1 N N N -27.613 -28.217 3.944 1.928 0.592 -0.002 C6 2FQ 2 2FQ C5 C5 C 0 1 N N N -27.734 -27.942 2.477 2.125 -0.858 -0.001 C5 2FQ 3 2FQ N3 N3 N 0 1 N N N -28.968 -28.052 1.936 3.416 -1.394 -0.000 N3 2FQ 4 2FQ C4 C4 C 0 1 N N N -26.636 -27.606 1.750 1.040 -1.681 0.000 C4 2FQ 5 2FQ N1 N1 N 0 1 N N N -26.360 -28.123 4.517 0.692 1.123 -0.001 N1 2FQ 6 2FQ C8 C8 C 0 1 N N N -26.257 -28.408 5.948 0.535 2.580 0.003 C8 2FQ 7 2FQ C7 C7 C 0 1 Y N N -25.232 -27.784 3.801 -0.424 0.326 -0.006 C7 2FQ 8 2FQ C3 C3 C 0 1 Y N N -25.361 -27.521 2.410 -0.291 -1.078 0.000 C3 2FQ 9 2FQ C2 C2 C 0 1 Y N N -24.174 -27.177 1.759 -1.451 -1.861 0.002 C2 2FQ 10 2FQ N N N 0 1 Y N N -22.988 -27.092 2.351 -2.623 -1.248 0.002 N 2FQ 11 2FQ N2 N2 N 0 1 Y N N -24.039 -27.702 4.400 -1.646 0.849 -0.006 N2 2FQ 12 2FQ C1 C1 C 0 1 Y N N -22.967 -27.368 3.670 -2.707 0.070 0.001 C1 2FQ 13 2FQ C C C 0 1 N N N -21.653 -27.310 4.360 -4.072 0.708 0.002 C 2FQ 14 2FQ H1 H1 H 0 1 N N N -29.623 -28.307 2.647 4.186 -0.804 -0.001 H1 2FQ 15 2FQ H2 H2 H 0 1 N N N -29.236 -27.176 1.536 3.542 -2.356 0.000 H2 2FQ 16 2FQ H3 H3 H 0 1 N N N -26.720 -27.406 0.692 1.160 -2.755 0.001 H3 2FQ 17 2FQ H4 H4 H 0 1 N N N -27.252 -28.658 6.345 1.518 3.051 0.006 H4 2FQ 18 2FQ H5 H5 H 0 1 N N N -25.576 -29.258 6.104 -0.014 2.889 -0.886 H5 2FQ 19 2FQ H6 H6 H 0 1 N N N -25.865 -27.523 6.471 -0.016 2.883 0.894 H6 2FQ 20 2FQ H7 H7 H 0 1 N N N -24.224 -26.966 0.701 -1.391 -2.939 0.002 H7 2FQ 21 2FQ H8 H8 H 0 1 N N N -20.871 -27.035 3.637 -4.401 0.862 1.029 H8 2FQ 22 2FQ H9 H9 H 0 1 N N N -21.693 -26.557 5.161 -4.025 1.667 -0.513 H9 2FQ 23 2FQ H10 H10 H 0 1 N N N -21.423 -28.295 4.793 -4.778 0.055 -0.512 H10 2FQ 24 # 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 2FQ C4 C3 SING N N 1 2FQ C4 C5 DOUB N N 2 2FQ C2 N DOUB Y N 3 2FQ C2 C3 SING Y N 4 2FQ N3 C5 SING N N 5 2FQ N C1 SING Y N 6 2FQ C3 C7 DOUB Y N 7 2FQ C5 C6 SING N N 8 2FQ C1 C SING N N 9 2FQ C1 N2 DOUB Y N 10 2FQ C7 N2 SING Y N 11 2FQ C7 N1 SING N N 12 2FQ C6 N1 SING N N 13 2FQ C6 O DOUB N N 14 2FQ N1 C8 SING N N 15 2FQ N3 H1 SING N N 16 2FQ N3 H2 SING N N 17 2FQ C4 H3 SING N N 18 2FQ C8 H4 SING N N 19 2FQ C8 H5 SING N N 20 2FQ C8 H6 SING N N 21 2FQ C2 H7 SING N N 22 2FQ C H8 SING N N 23 2FQ C H9 SING N N 24 2FQ C H10 SING N N 25 # 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 2FQ SMILES ACDLabs 12.01 "O=C2C(=Cc1c(nc(nc1)C)N2C)N" 2FQ InChI InChI 1.03 "InChI=1S/C9H10N4O/c1-5-11-4-6-3-7(10)9(14)13(2)8(6)12-5/h3-4H,10H2,1-2H3" 2FQ InChIKey InChI 1.03 SSAYTTNQRVNWAL-UHFFFAOYSA-N 2FQ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=Cc2cnc(C)nc12)N" 2FQ SMILES CACTVS 3.385 "CN1C(=O)C(=Cc2cnc(C)nc12)N" 2FQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ncc2c(n1)N(C(=O)C(=C2)N)C" 2FQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ncc2c(n1)N(C(=O)C(=C2)N)C" # 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 2FQ "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one" 2FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-azanyl-2,8-dimethyl-pyrido[2,3-d]pyrimidin-7-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 2FQ "Create component" 2013-10-10 RCSB 2FQ "Initial release" 2013-12-18 RCSB #