data_KD8 # _chem_comp.id KD8 _chem_comp.name "6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _chem_comp.pdbx_modified_date 2020-04-10 _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 208.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KD8 _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 6RP7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KD8 N1 N1 N 0 1 N N N -21.460 2.689 20.812 1.171 1.156 -0.002 N1 KD8 1 KD8 N3 N2 N 0 1 N N N -23.439 1.418 20.724 2.070 -1.025 0.001 N3 KD8 2 KD8 C4 C1 C 0 1 N N N -24.058 2.325 21.503 0.845 -1.596 0.001 C4 KD8 3 KD8 C6 C2 C 0 1 Y N N -23.265 5.458 23.186 -2.597 -0.368 -0.002 C6 KD8 4 KD8 C7 C3 C 0 1 Y N N -21.956 5.614 22.818 -2.391 1.005 0.002 C7 KD8 5 KD8 C2 C4 C 0 1 N N N -22.119 1.573 20.361 2.214 0.309 -0.000 C2 KD8 6 KD8 C4A C5 C 0 1 Y N N -23.380 3.426 21.951 -0.338 -0.711 -0.007 C4A KD8 7 KD8 C8A C6 C 0 1 Y N N -22.064 3.601 21.592 -0.127 0.679 -0.002 C8A KD8 8 KD8 CAK C7 C 0 1 N N N -23.967 6.482 24.065 -4.002 -0.915 -0.002 CAK KD8 9 KD8 CAL C8 C 0 1 N N N -21.110 6.801 23.268 -3.575 1.938 0.006 CAL KD8 10 KD8 N5 N3 N 0 1 Y N N -23.943 4.378 22.752 -1.571 -1.197 -0.007 N5 KD8 11 KD8 N8 N4 N 0 1 Y N N -21.392 4.693 22.037 -1.167 1.500 0.002 N8 KD8 12 KD8 O4 O1 O 0 1 N N N -25.398 2.116 21.838 0.720 -2.805 0.008 O4 KD8 13 KD8 S2 S1 S 0 1 N N N -21.302 0.374 19.329 3.797 0.961 -0.001 S2 KD8 14 KD8 H1 H1 H 0 1 N N N -20.504 2.827 20.553 1.330 2.112 0.001 H1 KD8 15 KD8 H2 H2 H 0 1 N N N -23.946 0.618 20.403 2.859 -1.590 0.007 H2 KD8 16 KD8 H3 H3 H 0 1 N N N -25.008 6.169 24.233 -4.341 -1.044 -1.030 H3 KD8 17 KD8 H4 H4 H 0 1 N N N -23.446 6.555 25.031 -4.016 -1.878 0.509 H4 KD8 18 KD8 H5 H5 H 0 1 N N N -23.955 7.463 23.567 -4.663 -0.220 0.515 H5 KD8 19 KD8 H6 H6 H 0 1 N N N -20.096 6.709 22.851 -3.859 2.160 1.035 H6 KD8 20 KD8 H7 H7 H 0 1 N N N -21.569 7.735 22.911 -3.310 2.863 -0.505 H7 KD8 21 KD8 H8 H8 H 0 1 N N N -21.054 6.816 24.366 -4.412 1.466 -0.507 H8 KD8 22 # # 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 KD8 S2 C2 DOUB N N 1 KD8 C2 N3 SING N N 2 KD8 C2 N1 SING N N 3 KD8 N3 C4 SING N N 4 KD8 N1 C8A SING N N 5 KD8 C4 O4 DOUB N N 6 KD8 C4 C4A SING N N 7 KD8 C8A C4A DOUB Y N 8 KD8 C8A N8 SING Y N 9 KD8 C4A N5 SING Y N 10 KD8 N8 C7 DOUB Y N 11 KD8 N5 C6 DOUB Y N 12 KD8 C7 C6 SING Y N 13 KD8 C7 CAL SING N N 14 KD8 C6 CAK SING N N 15 KD8 N1 H1 SING N N 16 KD8 N3 H2 SING N N 17 KD8 CAK H3 SING N N 18 KD8 CAK H4 SING N N 19 KD8 CAK H5 SING N N 20 KD8 CAL H6 SING N N 21 KD8 CAL H7 SING N N 22 KD8 CAL H8 SING N N 23 # # 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 KD8 InChI InChI 1.03 "InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)" KD8 InChIKey InChI 1.03 FMPVXDGAZOSEMT-UHFFFAOYSA-N KD8 SMILES_CANONICAL CACTVS 3.385 "Cc1nc2NC(=S)NC(=O)c2nc1C" KD8 SMILES CACTVS 3.385 "Cc1nc2NC(=S)NC(=O)c2nc1C" KD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2c(n1)C(=O)NC(=S)N2)C" KD8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2c(n1)C(=O)NC(=S)N2)C" # _pdbx_chem_comp_identifier.comp_id KD8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-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 KD8 "Create component" 2019-05-14 PDBE KD8 "Initial release" 2020-04-15 RCSB ##