data_KBQ # _chem_comp.id KBQ _chem_comp.name "2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _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 167.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBQ _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 6RNO _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 KBQ N1 N1 N 0 1 N N N -68.440 90.189 160.914 1.068 1.124 0.000 N1 KBQ 1 KBQ N3 N2 N 0 1 N N N -70.450 88.979 160.948 0.542 -1.173 0.001 N3 KBQ 2 KBQ C4 C1 C 0 1 Y N N -69.853 87.984 161.634 -0.812 -0.916 0.000 C4 KBQ 3 KBQ C5 C2 C 0 1 Y N N -68.530 88.081 161.968 -1.240 0.410 0.006 C5 KBQ 4 KBQ C6 C3 C 0 1 N N N -67.819 89.203 161.604 -0.237 1.473 0.000 C6 KBQ 5 KBQ C7 C4 C 0 1 Y N N -68.198 86.945 162.651 -2.701 0.372 0.005 C7 KBQ 6 KBQ C8 C5 C 0 1 Y N N -69.309 86.144 162.737 -3.048 -0.927 -0.002 C8 KBQ 7 KBQ C2 C6 C 0 1 N N N -69.768 90.092 160.580 1.435 -0.168 0.001 C2 KBQ 8 KBQ N9 N3 N 0 1 Y N N -70.322 86.793 162.109 -1.916 -1.701 -0.004 N9 KBQ 9 KBQ O6 O1 O 0 1 N N N -66.634 89.303 161.894 -0.570 2.644 -0.005 O6 KBQ 10 KBQ S2 S1 S 0 1 N N N -70.575 91.302 159.725 3.104 -0.550 0.000 S2 KBQ 11 KBQ H1 H1 H 0 1 N N N -67.923 91.001 160.643 1.749 1.815 -0.004 H1 KBQ 12 KBQ H2 H2 H 0 1 N N N -71.416 88.895 160.705 0.855 -2.091 -0.003 H2 KBQ 13 KBQ H3 H3 H 0 1 N N N -67.223 86.716 163.056 -3.369 1.220 0.009 H3 KBQ 14 KBQ H4 H4 H 0 1 N N N -69.366 85.177 163.215 -4.061 -1.301 -0.004 H4 KBQ 15 KBQ H5 H5 H 0 1 N N N -71.258 86.455 162.010 -1.907 -2.671 -0.009 H5 KBQ 16 # # 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 KBQ S2 C2 DOUB N N 1 KBQ C2 N1 SING N N 2 KBQ C2 N3 SING N N 3 KBQ N1 C6 SING N N 4 KBQ N3 C4 SING N N 5 KBQ C6 O6 DOUB N N 6 KBQ C6 C5 SING N N 7 KBQ C4 C5 DOUB Y N 8 KBQ C4 N9 SING Y N 9 KBQ C5 C7 SING Y N 10 KBQ N9 C8 SING Y N 11 KBQ C7 C8 DOUB Y N 12 KBQ N1 H1 SING N N 13 KBQ N3 H2 SING N N 14 KBQ C7 H3 SING N N 15 KBQ C8 H4 SING N N 16 KBQ N9 H5 SING N N 17 # # 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 KBQ InChI InChI 1.03 "InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)" KBQ InChIKey InChI 1.03 QCZHCRBHXAFBDJ-UHFFFAOYSA-N KBQ SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=S)Nc2[nH]ccc12" KBQ SMILES CACTVS 3.385 "O=C1NC(=S)Nc2[nH]ccc12" KBQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1C(=O)NC(=S)N2" KBQ SMILES "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1C(=O)NC(=S)N2" # _pdbx_chem_comp_identifier.comp_id KBQ _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 "2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-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 KBQ "Create component" 2019-05-10 PDBE KBQ "Initial release" 2020-04-15 RCSB ##