data_EBB # _chem_comp.id EBB _chem_comp.name "7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 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 2018-03-13 _chem_comp.pdbx_modified_date 2019-02-15 _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 298.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBB _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 6FYM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EBB C C1 C 0 1 N N N -11.395 -100.047 -18.218 4.957 2.767 0.003 C EBB 1 EBB C1 C2 C 0 1 Y N N -11.697 -98.574 -18.306 4.234 1.445 0.002 C1 EBB 2 EBB C2 C3 C 0 1 Y N N -11.095 -97.661 -17.430 2.857 1.423 0.001 C2 EBB 3 EBB C3 C4 C 0 1 N N N -10.126 -98.136 -16.374 2.079 2.714 0.001 C3 EBB 4 EBB C4 C5 C 0 1 Y N N -11.403 -96.297 -17.545 2.185 0.199 0.000 C4 EBB 5 EBB C5 C6 C 0 1 Y N N -12.303 -95.847 -18.525 2.931 -1.000 0.000 C5 EBB 6 EBB C6 C7 C 0 1 Y N N -12.893 -96.766 -19.388 4.324 -0.956 0.002 C6 EBB 7 EBB C7 C8 C 0 1 Y N N -12.586 -98.108 -19.270 4.964 0.264 -0.003 C7 EBB 8 EBB C8 C9 C 0 1 N N N -12.608 -94.412 -18.624 2.193 -2.272 -0.000 C8 EBB 9 EBB C9 C10 C 0 1 N N N -11.069 -94.162 -16.762 0.206 -1.007 -0.001 C9 EBB 10 EBB C10 C11 C 0 1 N N N -10.414 -93.198 -15.815 -1.301 -0.996 -0.003 C10 EBB 11 EBB C11 C12 C 0 1 Y N N -10.605 -90.723 -14.649 -3.632 0.438 -0.004 C11 EBB 12 EBB C12 C13 C 0 1 Y N N -10.574 -88.835 -13.426 -5.764 1.305 0.000 C12 EBB 13 EBB C13 C14 C 0 1 Y N N -9.846 -89.459 -12.441 -6.276 0.017 0.005 C13 EBB 14 EBB C14 C15 C 0 1 Y N N -9.536 -90.777 -12.671 -5.389 -1.049 0.005 C14 EBB 15 EBB O O1 O 0 1 N N N -13.381 -93.933 -19.449 2.776 -3.341 0.000 O EBB 16 EBB N N1 N 0 1 N N N -11.959 -93.611 -17.713 0.841 -2.208 -0.001 N EBB 17 EBB S S1 S 0 1 N N N -11.106 -91.558 -16.106 -1.892 0.715 -0.002 S EBB 18 EBB N1 N2 N 0 1 N N N -10.779 -95.450 -16.656 0.830 0.131 -0.000 N1 EBB 19 EBB N3 N3 N 0 1 Y N N -9.904 -91.441 -13.774 -4.089 -0.807 0.001 N3 EBB 20 EBB N2 N4 N 0 1 Y N N -10.971 -89.446 -14.549 -4.453 1.478 -0.004 N2 EBB 21 EBB H1 H1 H 0 1 N N N -10.536 -100.285 -18.862 5.131 3.085 1.031 H1 EBB 22 EBB H2 H2 H 0 1 N N N -11.156 -100.311 -17.177 5.913 2.658 -0.510 H2 EBB 23 EBB H3 H3 H 0 1 N N N -12.272 -100.622 -18.550 4.351 3.513 -0.511 H3 EBB 24 EBB H4 H4 H 0 1 N N N -9.105 -98.130 -16.783 1.893 3.025 -1.027 H4 EBB 25 EBB H5 H5 H 0 1 N N N -10.176 -97.466 -15.503 1.129 2.566 0.514 H5 EBB 26 EBB H6 H6 H 0 1 N N N -10.392 -99.158 -16.066 2.654 3.484 0.515 H6 EBB 27 EBB H7 H7 H 0 1 N N N -13.587 -96.432 -20.145 4.897 -1.872 -0.002 H7 EBB 28 EBB H8 H8 H 0 1 N N N -13.048 -98.814 -19.944 6.044 0.302 -0.002 H8 EBB 29 EBB H9 H9 H 0 1 N N N -10.610 -93.505 -14.777 -1.667 -1.507 -0.893 H9 EBB 30 EBB H10 H10 H 0 1 N N N -9.329 -93.181 -15.994 -1.669 -1.508 0.887 H10 EBB 31 EBB H11 H11 H 0 1 N N N -10.840 -87.797 -13.287 -6.428 2.157 -0.000 H11 EBB 32 EBB H12 H12 H 0 1 N N N -9.537 -88.945 -11.543 -7.342 -0.153 0.009 H12 EBB 33 EBB H13 H13 H 0 1 N N N -8.965 -91.306 -11.922 -5.756 -2.065 0.009 H13 EBB 34 EBB H14 H14 H 0 1 N N N -12.119 -92.624 -17.723 0.322 -3.027 -0.001 H14 EBB 35 # 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 EBB O C8 DOUB N N 1 EBB C6 C7 SING Y N 2 EBB C6 C5 DOUB Y N 3 EBB C7 C1 DOUB Y N 4 EBB C8 C5 SING N N 5 EBB C8 N SING N N 6 EBB C5 C4 SING Y N 7 EBB C1 C SING N N 8 EBB C1 C2 SING Y N 9 EBB N C9 SING N N 10 EBB C4 C2 DOUB Y N 11 EBB C4 N1 SING N N 12 EBB C2 C3 SING N N 13 EBB C9 N1 DOUB N N 14 EBB C9 C10 SING N N 15 EBB S C10 SING N N 16 EBB S C11 SING N N 17 EBB C11 N2 DOUB Y N 18 EBB C11 N3 SING Y N 19 EBB N2 C12 SING Y N 20 EBB N3 C14 DOUB Y N 21 EBB C12 C13 DOUB Y N 22 EBB C14 C13 SING Y N 23 EBB C H1 SING N N 24 EBB C H2 SING N N 25 EBB C H3 SING N N 26 EBB C3 H4 SING N N 27 EBB C3 H5 SING N N 28 EBB C3 H6 SING N N 29 EBB C6 H7 SING N N 30 EBB C7 H8 SING N N 31 EBB C10 H9 SING N N 32 EBB C10 H10 SING N N 33 EBB C12 H11 SING N N 34 EBB C13 H12 SING N N 35 EBB C14 H13 SING N N 36 EBB N H14 SING N N 37 # 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 EBB InChI InChI 1.03 "InChI=1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)" EBB InChIKey InChI 1.03 NHFMMPLQVIZDPX-UHFFFAOYSA-N EBB SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3" EBB SMILES CACTVS 3.385 "Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3" EBB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1C)N=C(NC2=O)CSc3ncccn3" EBB SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1C)N=C(NC2=O)CSc3ncccn3" # 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 EBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-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 EBB "Create component" 2018-03-13 EBI EBB "Initial release" 2019-02-20 RCSB #