data_70J # _chem_comp.id 70J _chem_comp.name "3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-05 _chem_comp.pdbx_modified_date 2018-11-09 _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 401.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70J _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 5LNO _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 70J C1 C1 C 0 1 N N N 22.354 -0.199 -0.973 4.987 0.933 0.766 C1 70J 1 70J C2 C2 C 0 1 N N N 21.528 -0.135 0.268 5.519 2.020 1.702 C2 70J 2 70J C3 C3 C 0 1 N N N 21.077 0.576 -0.974 6.081 1.888 0.284 C3 70J 3 70J C7 C4 C 0 1 Y N N 27.447 -1.894 -2.931 -1.055 -0.269 0.465 C7 70J 4 70J C8 C5 C 0 1 Y N N 27.249 -2.330 -1.607 -0.473 -1.392 -0.148 C8 70J 5 70J C9 C6 C 0 1 Y N N 25.955 -2.579 -1.147 0.846 -1.338 -0.591 C9 70J 6 70J C10 C7 C 0 1 N N N 28.390 -2.515 -0.704 -1.293 -2.606 -0.301 C10 70J 7 70J C11 C8 C 0 1 N N N 29.882 -1.776 -2.533 -3.076 -1.484 0.733 C11 70J 8 70J C12 C9 C 0 1 N N N 29.041 -1.079 -4.735 -2.998 0.807 1.539 C12 70J 9 70J C13 C10 C 0 1 Y N N 29.422 -2.123 -5.756 -3.659 1.665 0.491 C13 70J 10 70J C14 C11 C 0 1 Y N N 28.498 -3.055 -6.213 -4.976 1.437 0.141 C14 70J 11 70J C15 C12 C 0 1 Y N N 28.853 -3.999 -7.164 -5.582 2.224 -0.821 C15 70J 12 70J C16 C13 C 0 1 Y N N 30.128 -4.009 -7.689 -4.871 3.240 -1.431 C16 70J 13 70J C19 C14 C 0 1 N N N 30.809 -2.404 -0.356 -3.401 -3.776 0.015 C19 70J 14 70J O3 O1 O 0 1 N N N 31.012 -1.548 -2.920 -4.226 -1.516 1.127 O3 70J 15 70J N2 N1 N 0 1 N N N 28.786 -1.621 -3.369 -2.371 -0.351 0.897 N2 70J 16 70J C18 C15 C 0 1 Y N N 30.692 -2.127 -6.317 -2.949 2.684 -0.116 C18 70J 17 70J C17 C16 C 0 1 Y N N 31.045 -3.072 -7.270 -3.553 3.468 -1.081 C17 70J 18 70J C6 C17 C 0 1 Y N N 26.336 -1.715 -3.758 -0.308 0.888 0.629 C6 70J 19 70J C5 C18 C 0 1 Y N N 25.057 -1.992 -3.304 1.000 0.927 0.189 C5 70J 20 70J N1 N2 N 0 1 N N N 29.643 -2.226 -1.231 -2.565 -2.582 0.155 N1 70J 21 70J O2 O2 O 0 1 N N N 28.280 -2.908 0.445 -0.837 -3.605 -0.824 O2 70J 22 70J C4 C19 C 0 1 Y N N 24.876 -2.448 -2.007 1.572 -0.177 -0.424 C4 70J 23 70J S S1 S 0 1 N N N 23.249 -2.805 -1.426 3.287 -0.098 -0.998 S 70J 24 70J O O3 O 0 1 N N N 23.306 -2.965 -0.006 4.860 -0.026 -1.524 O 70J 25 70J O1 O4 O 0 1 N N N 22.713 -3.861 -2.228 3.480 -1.708 -0.641 O1 70J 26 70J N N3 N 0 1 N N N 22.332 -1.497 -1.704 3.637 1.114 0.215 N 70J 27 70J C C20 C 0 1 N N N 23.679 0.549 -1.067 5.391 -0.513 1.061 C 70J 28 70J H3 H1 H 0 1 N N N 20.989 -1.028 0.617 4.868 2.870 1.908 H3 70J 29 70J H4 H2 H 0 1 N N N 21.881 0.442 1.135 6.157 1.706 2.527 H4 70J 30 70J H5 H3 H 0 1 N N N 21.100 1.675 -1.018 7.088 1.487 0.178 H5 70J 31 70J H6 H4 H 0 1 N N N 20.208 0.204 -1.536 5.799 2.651 -0.442 H6 70J 32 70J H10 H5 H 0 1 N N N 25.794 -2.874 -0.121 1.298 -2.198 -1.062 H10 70J 33 70J H11 H6 H 0 1 N N N 29.860 -0.348 -4.668 -2.238 1.390 2.059 H11 70J 34 70J H12 H7 H 0 1 N N N 28.127 -0.575 -5.082 -3.747 0.465 2.253 H12 70J 35 70J H13 H8 H 0 1 N N N 27.491 -3.044 -5.822 -5.532 0.644 0.618 H13 70J 36 70J H14 H9 H 0 1 N N N 28.129 -4.729 -7.495 -6.612 2.046 -1.095 H14 70J 37 70J H15 H10 H 0 1 N N N 30.406 -4.749 -8.425 -5.344 3.855 -2.183 H15 70J 38 70J H20 H11 H 0 1 N N N 31.724 -2.139 -0.906 -2.829 -4.565 -0.472 H20 70J 39 70J H19 H12 H 0 1 N N N 30.709 -1.753 0.525 -3.719 -4.115 1.001 H19 70J 40 70J H18 H13 H 0 1 N N N 30.867 -3.453 -0.032 -4.278 -3.538 -0.587 H18 70J 41 70J H17 H14 H 0 1 N N N 31.414 -1.386 -6.008 -1.920 2.865 0.160 H17 70J 42 70J H16 H15 H 0 1 N N N 32.042 -3.072 -7.684 -2.997 4.262 -1.558 H16 70J 43 70J H9 H16 H 0 1 N N N 26.476 -1.355 -4.767 -0.748 1.755 1.098 H9 70J 44 70J H8 H17 H 0 1 N N N 24.207 -1.854 -3.956 1.580 1.828 0.317 H8 70J 45 70J H21 H18 H 0 1 N N N 22.437 -3.158 0.326 5.065 0.763 -2.043 H21 70J 46 70J H22 H19 H 0 1 N N N 21.835 -4.070 -1.932 2.689 -2.128 -0.277 H22 70J 47 70J H7 H20 H 0 1 N N N 21.391 -1.823 -1.617 2.943 1.104 0.947 H7 70J 48 70J H1 H21 H 0 1 N N N 24.130 0.375 -2.055 4.925 -0.838 1.991 H1 70J 49 70J H2 H22 H 0 1 N N N 23.502 1.626 -0.930 5.061 -1.156 0.245 H2 70J 50 70J H H23 H 0 1 N N N 24.361 0.186 -0.284 6.475 -0.574 1.157 H 70J 51 # 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 70J C1 C2 SING N N 1 70J C1 C3 SING N N 2 70J C1 N SING N N 3 70J C1 C SING N N 4 70J C2 C3 SING N N 5 70J C7 C8 DOUB Y N 6 70J C7 N2 SING N N 7 70J C7 C6 SING Y N 8 70J C8 C9 SING Y N 9 70J C8 C10 SING N N 10 70J C9 C4 DOUB Y N 11 70J C10 N1 SING N N 12 70J C10 O2 DOUB N N 13 70J C11 O3 DOUB N N 14 70J C11 N2 SING N N 15 70J C11 N1 SING N N 16 70J C12 C13 SING N N 17 70J C12 N2 SING N N 18 70J C13 C14 DOUB Y N 19 70J C13 C18 SING Y N 20 70J C14 C15 SING Y N 21 70J C15 C16 DOUB Y N 22 70J C16 C17 SING Y N 23 70J C19 N1 SING N N 24 70J C18 C17 DOUB Y N 25 70J C6 C5 DOUB Y N 26 70J C5 C4 SING Y N 27 70J C4 S SING N N 28 70J S O SING N N 29 70J S O1 SING N N 30 70J S N SING N N 31 70J C2 H3 SING N N 32 70J C2 H4 SING N N 33 70J C3 H5 SING N N 34 70J C3 H6 SING N N 35 70J C9 H10 SING N N 36 70J C12 H11 SING N N 37 70J C12 H12 SING N N 38 70J C14 H13 SING N N 39 70J C15 H14 SING N N 40 70J C16 H15 SING N N 41 70J C19 H20 SING N N 42 70J C19 H19 SING N N 43 70J C19 H18 SING N N 44 70J C18 H17 SING N N 45 70J C17 H16 SING N N 46 70J C6 H9 SING N N 47 70J C5 H8 SING N N 48 70J O H21 SING N N 49 70J O1 H22 SING N N 50 70J N H7 SING N N 51 70J C H1 SING N N 52 70J C H2 SING N N 53 70J C H SING N N 54 # 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 70J InChI InChI 1.03 "InChI=1S/C20H23N3O4S/c1-20(10-11-20)21-28(26,27)15-8-9-17-16(12-15)18(24)22(2)19(25)23(17)13-14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3" 70J InChIKey InChI 1.03 WQSNZLBPHUSAAJ-UHFFFAOYSA-N 70J SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4" 70J SMILES CACTVS 3.385 "CN1C(=O)N(Cc2ccccc2)c3ccc(cc3C1=O)[S](O)(O)NC4(C)CC4" 70J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O" 70J SMILES "OpenEye OEToolkits" 2.0.5 "CC1(CC1)NS(c2ccc3c(c2)C(=O)N(C(=O)N3Cc4ccccc4)C)(O)O" # 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 70J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70J "Create component" 2016-08-05 EBI 70J "Initial release" 2018-11-14 RCSB #