data_6WJ # _chem_comp.id 6WJ _chem_comp.name "1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-11 _chem_comp.pdbx_modified_date 2016-10-07 _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 462.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WJ _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 5LHB _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 6WJ C1 C1 C 0 1 Y N N 32.122 -5.594 -1.223 5.557 1.770 -1.526 C1 6WJ 1 6WJ C2 C2 C 0 1 Y N N 30.953 -4.501 0.317 4.051 2.602 -0.115 C2 6WJ 2 6WJ C3 C3 C 0 1 Y N N 30.968 -3.514 -0.613 4.210 1.429 0.506 C3 6WJ 3 6WJ C7 C4 C 0 1 Y N N 25.494 -2.534 -1.139 -1.332 0.969 0.774 C7 6WJ 4 6WJ C8 C5 C 0 1 Y N N 24.374 -2.487 -1.963 -2.463 0.255 0.436 C8 6WJ 5 6WJ C9 C6 C 0 1 Y N N 24.494 -2.124 -3.297 -2.395 -1.116 0.243 C9 6WJ 6 6WJ C10 C7 C 0 1 Y N N 25.733 -1.857 -3.814 -1.198 -1.789 0.385 C10 6WJ 7 6WJ C11 C8 C 0 1 Y N N 26.888 -1.926 -3.035 -0.051 -1.088 0.725 C11 6WJ 8 6WJ C12 C9 C 0 1 Y N N 29.330 -1.733 -2.750 2.272 -1.027 1.207 C12 6WJ 9 6WJ C13 C10 C 0 1 N N N 28.370 -1.271 -5.011 1.265 -3.174 0.678 C13 6WJ 10 6WJ C14 C11 C 0 1 N N N 28.151 -2.423 -5.978 1.582 -3.467 -0.790 C14 6WJ 11 6WJ C15 C12 C 0 1 N N N 29.071 -3.588 -5.914 1.604 -4.933 -1.228 C15 6WJ 12 6WJ C16 C13 C 0 1 N N N 29.155 -2.646 -7.062 2.914 -4.152 -1.101 C16 6WJ 13 6WJ C19 C14 C 0 1 N N N 21.304 0.053 0.265 -7.206 0.300 0.192 C19 6WJ 14 6WJ C20 C15 C 0 1 N N N 23.318 0.538 -1.332 -6.222 0.468 -2.226 C20 6WJ 15 6WJ O3 O1 O 0 1 N N N 22.250 -3.926 -2.022 -5.496 1.901 0.068 O3 6WJ 16 6WJ S1 S1 S 0 1 N N N 22.785 -2.821 -1.294 -4.045 1.113 0.244 S1 6WJ 17 6WJ O2 O2 O 0 1 N N N 22.903 -2.933 0.128 -3.348 2.153 -0.846 O2 6WJ 18 6WJ N3 N1 N 0 1 N N N 21.865 -1.517 -1.636 -4.783 -0.372 -0.312 N3 6WJ 19 6WJ C17 C16 C 0 1 N N N 21.988 -0.150 -1.049 -6.140 -0.128 -0.820 C17 6WJ 20 6WJ C18 C17 C 0 1 N N N 20.735 0.665 -0.988 -7.238 -1.109 -0.404 C18 6WJ 21 6WJ C6 C18 C 0 1 Y N N 26.745 -2.281 -1.668 -0.118 0.303 0.921 C6 6WJ 22 6WJ C5 C19 C 0 1 Y N N 27.915 -2.357 -0.781 1.120 1.017 1.280 C5 6WJ 23 6WJ O O3 O 0 1 N N N 27.898 -2.631 0.396 1.116 2.219 1.461 O 6WJ 24 6WJ N2 N2 N 0 1 Y N N 28.199 -1.668 -3.545 1.172 -1.725 0.877 N2 6WJ 25 6WJ O1 O4 O 0 1 N N N 30.428 -1.495 -3.182 3.324 -1.623 1.331 O1 6WJ 26 6WJ N1 N3 N 0 1 Y N N 29.148 -2.055 -1.381 2.259 0.301 1.404 N1 6WJ 27 6WJ C4 C20 C 0 1 N N N 30.334 -2.158 -0.533 3.503 0.987 1.761 C4 6WJ 28 6WJ N N4 N 0 1 Y N N 31.596 -5.689 -0.012 4.786 2.752 -1.198 N 6WJ 29 6WJ S S2 S 0 1 Y N N 31.821 -4.060 -1.984 5.394 0.492 -0.402 S 6WJ 30 6WJ C C21 C 0 1 N N N 32.904 -6.641 -1.958 6.464 1.751 -2.729 C 6WJ 31 6WJ H3 H1 H 0 1 N N N 30.463 -4.370 1.271 3.374 3.365 0.242 H3 6WJ 32 6WJ H6 H2 H 0 1 N N N 25.386 -2.767 -0.090 -1.387 2.038 0.919 H6 6WJ 33 6WJ H7 H3 H 0 1 N N N 23.616 -2.053 -3.923 -3.288 -1.664 -0.022 H7 6WJ 34 6WJ H8 H4 H 0 1 N N N 25.819 -1.585 -4.856 -1.155 -2.857 0.233 H8 6WJ 35 6WJ H9 H5 H 0 1 N N N 29.391 -0.887 -5.151 0.316 -3.639 0.945 H9 6WJ 36 6WJ H10 H6 H 0 1 N N N 27.645 -0.477 -5.244 2.057 -3.577 1.309 H10 6WJ 37 6WJ H11 H7 H 0 1 N N N 27.103 -2.641 -6.233 1.213 -2.733 -1.506 H11 6WJ 38 6WJ H13 H8 H 0 1 N N N 29.875 -3.612 -5.164 1.394 -5.688 -0.470 H13 6WJ 39 6WJ H12 H9 H 0 1 N N N 28.680 -4.605 -6.066 1.251 -5.163 -2.233 H12 6WJ 40 6WJ H14 H10 H 0 1 N N N 28.824 -2.965 -8.061 3.422 -3.868 -2.023 H14 6WJ 41 6WJ H15 H11 H 0 1 N N N 30.019 -1.972 -7.159 3.565 -4.393 -0.261 H15 6WJ 42 6WJ H19 H12 H 0 1 N N N 20.786 -0.787 0.752 -6.900 0.399 1.233 H19 6WJ 43 6WJ H20 H13 H 0 1 N N N 21.763 0.694 1.032 -7.965 1.006 -0.145 H20 6WJ 44 6WJ H23 H14 H 0 1 N N N 23.663 0.270 -2.342 -6.375 1.546 -2.156 H23 6WJ 45 6WJ H22 H15 H 0 1 N N N 23.188 1.628 -1.266 -5.293 0.268 -2.760 H22 6WJ 46 6WJ H21 H16 H 0 1 N N N 24.064 0.213 -0.592 -7.055 0.018 -2.764 H21 6WJ 47 6WJ H24 H17 H 0 1 N N N 21.386 -4.138 -1.688 -5.884 2.200 0.901 H24 6WJ 48 6WJ H25 H18 H 0 1 N N N 22.049 -3.114 0.504 -2.411 1.981 -1.011 H25 6WJ 49 6WJ H16 H19 H 0 1 N N N 21.964 -1.383 -2.622 -4.211 -0.820 -1.012 H16 6WJ 50 6WJ H18 H20 H 0 1 N N N 19.801 0.273 -1.418 -6.953 -1.937 0.246 H18 6WJ 51 6WJ H17 H21 H 0 1 N N N 20.778 1.754 -1.138 -8.018 -1.330 -1.133 H17 6WJ 52 6WJ H4 H22 H 0 1 N N N 30.043 -1.964 0.510 4.146 0.306 2.319 H4 6WJ 53 6WJ H5 H23 H 0 1 N N N 31.067 -1.404 -0.855 3.274 1.857 2.376 H5 6WJ 54 6WJ H1 H24 H 0 1 N N N 32.989 -7.542 -1.333 7.440 2.152 -2.455 H1 6WJ 55 6WJ H2 H25 H 0 1 N N N 32.388 -6.893 -2.896 6.578 0.726 -3.081 H2 6WJ 56 6WJ H H26 H 0 1 N N N 33.909 -6.256 -2.185 6.030 2.361 -3.521 H 6WJ 57 # 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 6WJ C1 N DOUB Y N 1 6WJ C1 S SING Y N 2 6WJ C1 C SING N N 3 6WJ C2 C3 DOUB Y N 4 6WJ C2 N SING Y N 5 6WJ C3 C4 SING N N 6 6WJ C3 S SING Y N 7 6WJ C7 C8 DOUB Y N 8 6WJ C7 C6 SING Y N 9 6WJ C8 C9 SING Y N 10 6WJ C8 S1 SING N N 11 6WJ C9 C10 DOUB Y N 12 6WJ C10 C11 SING Y N 13 6WJ C11 C6 DOUB Y N 14 6WJ C11 N2 SING Y N 15 6WJ C12 N2 SING Y N 16 6WJ C12 O1 DOUB N N 17 6WJ C12 N1 SING Y N 18 6WJ C13 C14 SING N N 19 6WJ C13 N2 SING N N 20 6WJ C14 C15 SING N N 21 6WJ C14 C16 SING N N 22 6WJ C15 C16 SING N N 23 6WJ C19 C17 SING N N 24 6WJ C19 C18 SING N N 25 6WJ C20 C17 SING N N 26 6WJ O3 S1 SING N N 27 6WJ S1 O2 SING N N 28 6WJ S1 N3 SING N N 29 6WJ N3 C17 SING N N 30 6WJ C17 C18 SING N N 31 6WJ C6 C5 SING Y N 32 6WJ C5 O DOUB N N 33 6WJ C5 N1 SING Y N 34 6WJ N1 C4 SING N N 35 6WJ C2 H3 SING N N 36 6WJ C7 H6 SING N N 37 6WJ C9 H7 SING N N 38 6WJ C10 H8 SING N N 39 6WJ C13 H9 SING N N 40 6WJ C13 H10 SING N N 41 6WJ C14 H11 SING N N 42 6WJ C15 H13 SING N N 43 6WJ C15 H12 SING N N 44 6WJ C16 H14 SING N N 45 6WJ C16 H15 SING N N 46 6WJ C19 H19 SING N N 47 6WJ C19 H20 SING N N 48 6WJ C20 H23 SING N N 49 6WJ C20 H22 SING N N 50 6WJ C20 H21 SING N N 51 6WJ O3 H24 SING N N 52 6WJ O2 H25 SING N N 53 6WJ N3 H16 SING N N 54 6WJ C18 H18 SING N N 55 6WJ C18 H17 SING N N 56 6WJ C4 H4 SING N N 57 6WJ C4 H5 SING N N 58 6WJ C H1 SING N N 59 6WJ C H2 SING N N 60 6WJ C H SING N N 61 # 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 6WJ InChI InChI 1.03 "InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3" 6WJ InChIKey InChI 1.03 CFFVPUNLEJMDHZ-UHFFFAOYSA-N 6WJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O" 6WJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)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 6WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]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 6WJ "Create component" 2016-07-11 EBI 6WJ "Initial release" 2016-10-12 RCSB #