data_6QG # _chem_comp.id 6QG _chem_comp.name "3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2016-12-02 _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 398.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QG _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 5L7H _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 6QG C1 C1 C 0 1 Y N N 11.181 13.543 16.599 0.136 5.023 -0.174 C1 6QG 1 6QG C2 C2 C 0 1 Y N N 6.143 17.472 16.535 0.881 -1.156 -1.063 C2 6QG 2 6QG C3 C3 C 0 1 Y N N 7.969 18.981 16.199 1.432 -2.532 0.826 C3 6QG 3 6QG C7 C4 C 0 1 Y N N 9.881 13.405 16.131 1.193 4.147 -0.018 C7 6QG 4 6QG C8 C5 C 0 1 Y N N 9.395 15.587 16.967 -0.354 2.379 0.478 C8 6QG 5 6QG C9 C6 C 0 1 Y N N 7.192 17.926 15.750 1.813 -1.560 -0.092 C9 6QG 6 6QG C10 C7 C 0 1 Y N N 7.471 17.365 14.441 3.173 -0.968 -0.084 C10 6QG 7 6QG C11 C8 C 0 1 Y N N 6.685 19.104 18.223 -0.744 -2.670 -0.163 C11 6QG 8 6QG C12 C9 C 0 1 Y N N 10.668 15.731 17.434 -1.406 3.258 0.324 C12 6QG 9 6QG C13 C10 C 0 1 Y N N 8.996 14.459 16.314 0.951 2.818 0.306 C13 6QG 10 6QG C14 C11 C 0 1 Y N N 7.607 16.046 14.050 3.541 0.317 -0.354 C14 6QG 11 6QG C15 C12 C 0 1 Y N N 7.602 18.055 13.204 4.415 -1.618 0.173 C15 6QG 12 6QG C16 C13 C 0 1 N N N 10.915 17.025 18.122 -2.824 2.787 0.518 C16 6QG 13 6QG C19 C14 C 0 1 N N N 9.947 17.157 19.294 -3.034 1.476 -0.244 C19 6QG 14 6QG C20 C15 C 0 1 N N N 9.886 18.578 19.789 -3.086 0.311 0.746 C20 6QG 15 6QG C21 C16 C 0 1 N N N 7.573 19.496 12.933 4.638 -3.075 0.490 C21 6QG 16 6QG N23 N1 N 0 1 N N N 7.605 20.058 20.364 -2.993 -2.429 0.680 N23 6QG 17 6QG C4 C17 C 0 1 Y N N 11.579 14.703 17.254 -1.162 4.578 -0.008 C4 6QG 18 6QG C5 C18 C 0 1 Y N N 5.895 18.065 17.762 -0.382 -1.710 -1.090 C5 6QG 19 6QG C6 C19 C 0 1 Y N N 7.717 19.561 17.426 0.166 -3.083 0.791 C6 6QG 20 6QG C17 C20 C 0 1 N N N 6.401 19.716 19.563 -2.127 -3.267 -0.196 C17 6QG 21 6QG C18 C21 C 0 1 N N N 7.614 14.680 14.555 2.640 1.470 -0.724 C18 6QG 22 6QG N22 N2 N 0 1 Y N N 7.785 17.245 12.157 5.338 -0.707 0.066 N22 6QG 23 6QG O24 O1 O 0 1 N N N 7.890 17.636 21.257 -5.136 -1.325 0.254 O24 6QG 24 6QG O25 O2 O 0 1 N N N 9.378 19.452 22.131 -3.326 -1.219 -1.429 O25 6QG 25 6QG O26 O3 O 0 1 Y N N 7.816 15.980 12.715 4.874 0.370 -0.221 O26 6QG 26 6QG O27 O4 O 0 1 N N N 7.655 14.514 15.951 1.985 1.950 0.451 O27 6QG 27 6QG S28 S1 S 0 1 N N N 8.648 18.852 21.035 -3.764 -1.154 -0.079 S28 6QG 28 6QG H1 H1 H 0 1 N N N 11.890 12.741 16.453 0.324 6.055 -0.430 H1 6QG 29 6QG H2 H2 H 0 1 N N N 5.521 16.659 16.191 1.157 -0.416 -1.798 H2 6QG 30 6QG H3 H3 H 0 1 N N N 8.777 19.352 15.586 2.128 -2.858 1.587 H3 6QG 31 6QG H4 H4 H 0 1 N N N 9.565 12.498 15.636 2.206 4.496 -0.148 H4 6QG 32 6QG H5 H5 H 0 1 N N N 8.685 16.387 17.118 -0.544 1.348 0.741 H5 6QG 33 6QG H6 H6 H 0 1 N N N 11.950 17.054 18.493 -3.012 2.624 1.580 H6 6QG 34 6QG H7 H7 H 0 1 N N N 10.756 17.854 17.417 -3.514 3.541 0.139 H7 6QG 35 6QG H8 H8 H 0 1 N N N 8.943 16.847 18.968 -3.973 1.524 -0.795 H8 6QG 36 6QG H9 H9 H 0 1 N N N 10.284 16.505 20.114 -2.212 1.324 -0.942 H9 6QG 37 6QG H10 H10 H 0 1 N N N 10.867 18.840 20.212 -2.080 0.092 1.105 H10 6QG 38 6QG H11 H11 H 0 1 N N N 9.668 19.234 18.933 -3.721 0.579 1.591 H11 6QG 39 6QG H12 H12 H 0 1 N N N 7.715 19.670 11.856 4.794 -3.628 -0.436 H12 6QG 40 6QG H13 H13 H 0 1 N N N 6.603 19.908 13.246 5.517 -3.177 1.126 H13 6QG 41 6QG H14 H14 H 0 1 N N N 8.380 19.991 13.493 3.766 -3.471 1.009 H14 6QG 42 6QG H15 H15 H 0 1 N N N 8.180 20.625 19.774 -3.101 -2.611 1.629 H15 6QG 43 6QG H16 H16 H 0 1 N N N 12.590 14.802 17.620 -1.987 5.262 -0.137 H16 6QG 44 6QG H17 H17 H 0 1 N N N 5.074 17.712 18.368 -1.089 -1.395 -1.844 H17 6QG 45 6QG H18 H18 H 0 1 N N N 8.333 20.380 17.766 -0.111 -3.842 1.509 H18 6QG 46 6QG H19 H19 H 0 1 N N N 5.825 20.639 19.402 -2.510 -3.270 -1.215 H19 6QG 47 6QG H20 H20 H 0 1 N N N 5.796 19.003 20.143 -2.096 -4.289 0.186 H20 6QG 48 6QG H21 H21 H 0 1 N N N 6.701 14.187 14.189 3.245 2.275 -1.150 H21 6QG 49 6QG H22 H22 H 0 1 N N N 8.497 14.176 14.135 1.902 1.154 -1.455 H22 6QG 50 # 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 6QG N22 O26 SING Y N 1 6QG N22 C15 DOUB Y N 2 6QG O26 C14 SING Y N 3 6QG C21 C15 SING N N 4 6QG C15 C10 SING Y N 5 6QG C14 C10 DOUB Y N 6 6QG C14 C18 SING N N 7 6QG C10 C9 SING N N 8 6QG C18 O27 SING N N 9 6QG C9 C3 DOUB Y N 10 6QG C9 C2 SING Y N 11 6QG O27 C13 SING N N 12 6QG C7 C13 DOUB Y N 13 6QG C7 C1 SING Y N 14 6QG C3 C6 SING Y N 15 6QG C13 C8 SING Y N 16 6QG C2 C5 DOUB Y N 17 6QG C1 C4 DOUB Y N 18 6QG C8 C12 DOUB Y N 19 6QG C4 C12 SING Y N 20 6QG C6 C11 DOUB Y N 21 6QG C12 C16 SING N N 22 6QG C5 C11 SING Y N 23 6QG C16 C19 SING N N 24 6QG C11 C17 SING N N 25 6QG C19 C20 SING N N 26 6QG C17 N23 SING N N 27 6QG C20 S28 SING N N 28 6QG N23 S28 SING N N 29 6QG S28 O24 DOUB N N 30 6QG S28 O25 DOUB N N 31 6QG C1 H1 SING N N 32 6QG C2 H2 SING N N 33 6QG C3 H3 SING N N 34 6QG C7 H4 SING N N 35 6QG C8 H5 SING N N 36 6QG C16 H6 SING N N 37 6QG C16 H7 SING N N 38 6QG C19 H8 SING N N 39 6QG C19 H9 SING N N 40 6QG C20 H10 SING N N 41 6QG C20 H11 SING N N 42 6QG C21 H12 SING N N 43 6QG C21 H13 SING N N 44 6QG C21 H14 SING N N 45 6QG N23 H15 SING N N 46 6QG C4 H16 SING N N 47 6QG C5 H17 SING N N 48 6QG C6 H18 SING N N 49 6QG C17 H19 SING N N 50 6QG C17 H20 SING N N 51 6QG C18 H21 SING N N 52 6QG C18 H22 SING N N 53 # 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 6QG InChI InChI 1.03 "InChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3" 6QG InChIKey InChI 1.03 XUNBRRXZHVGCEW-UHFFFAOYSA-N 6QG SMILES_CANONICAL CACTVS 3.385 "Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3" 6QG SMILES CACTVS 3.385 "Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3" 6QG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4" 6QG SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6QG "Create component" 2016-06-03 EBI 6QG "Initial release" 2016-12-07 RCSB #