data_082 # _chem_comp.id 082 _chem_comp.name "(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-10 _chem_comp.pdbx_modified_date 2011-11-18 _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 484.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 082 _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 3TY0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 082 C11 C11 C 0 1 Y N N 18.258 5.089 15.217 -2.445 -4.150 1.988 C11 082 1 082 C10 C10 C 0 1 Y N N 19.046 5.201 14.088 -1.203 -4.758 1.921 C10 082 2 082 C21 C21 C 0 1 Y N N 18.586 8.105 8.542 3.879 -1.840 1.572 C21 082 3 082 C2 C2 C 0 1 Y N N 12.409 3.226 13.060 -2.555 1.197 0.766 C2 082 4 082 C20 C20 C 0 1 Y N N 17.750 9.182 8.761 4.273 -0.585 1.147 C20 082 5 082 C22 C22 C 0 1 Y N N 18.261 6.855 9.027 2.996 -2.582 0.809 C22 082 6 082 C12 C12 C 0 1 Y N N 16.880 5.065 15.118 -2.748 -3.093 1.152 C12 082 7 082 C13 C13 C 0 1 Y N N 18.494 5.295 12.824 -0.255 -4.308 1.022 C13 082 8 082 C3 C3 C 0 1 Y N N 11.201 2.587 13.261 -3.083 2.379 1.199 C3 082 9 082 C18 C18 C 0 1 Y N N 16.258 7.761 9.941 2.905 -0.815 -0.804 C18 082 10 082 C5 C5 C 0 1 Y N N 10.854 3.636 15.407 -4.843 2.233 -0.440 C5 082 11 082 C1 C1 C 0 1 Y N N 12.841 4.093 14.054 -3.165 0.507 -0.284 C1 082 12 082 C19 C19 C 0 1 Y N N 16.565 9.021 9.459 3.787 -0.073 -0.041 C19 082 13 082 C17 C17 C 0 1 Y N N 17.091 6.677 9.736 2.510 -2.069 -0.379 C17 082 14 082 C8 C8 C 0 1 Y N N 16.346 5.165 13.852 -1.804 -2.635 0.247 C8 082 15 082 C7 C7 C 0 1 Y N N 17.125 5.275 12.739 -0.549 -3.244 0.184 C7 082 16 082 C6 C6 C 0 1 Y N N 12.058 4.257 15.176 -4.318 1.030 -0.892 C6 082 17 082 C4 C4 C 0 1 Y N N 10.447 2.789 14.397 -4.226 2.903 0.601 C4 082 18 082 C14 C14 C 0 1 Y N N 13.958 4.948 14.279 -2.867 -0.754 -0.977 C14 082 19 082 C24 C24 C 0 1 N N N 14.564 10.029 8.689 4.524 2.187 0.683 C24 082 20 082 C25 C25 C 0 1 N N N 15.994 11.475 7.996 2.850 3.085 -0.462 C25 082 21 082 C9 C9 C 0 1 N N N 14.959 5.296 12.034 -0.606 -1.607 -1.317 C9 082 22 082 C23 C23 C 0 1 N N R 15.592 10.137 9.771 4.217 1.296 -0.504 C23 082 23 082 C26 C26 C 0 1 N N N 15.061 10.208 11.176 5.432 1.192 -1.427 C26 082 24 082 C15 C15 C 0 1 N N N 8.854 2.121 15.873 -4.055 4.722 2.121 C15 082 25 082 C16 C16 C 0 1 N N N 16.740 5.324 10.257 1.548 -2.878 -1.211 C16 082 26 082 N3 N3 N 0 1 Y N N 13.861 5.571 15.460 -3.779 -0.918 -1.893 N3 082 27 082 N4 N4 N 0 1 N N N 14.931 10.761 7.649 3.650 3.210 0.604 N4 082 28 082 N1 N1 N 0 1 N N N 15.022 5.157 13.412 -1.805 -1.616 -0.704 N1 082 29 082 N2 N2 N 0 1 N N N 16.281 5.356 11.626 0.174 -2.576 -0.802 N2 082 30 082 O6 O6 O 0 1 N N N 13.635 9.236 8.720 5.375 2.013 1.529 O6 082 31 082 O5 O5 O 0 1 N N N 16.539 12.333 7.321 1.981 3.883 -0.751 O5 082 32 082 O1 O1 O 0 1 N N N 13.964 5.370 11.328 -0.277 -0.839 -2.201 O1 082 33 082 O2 O2 O 0 1 Y N N 12.670 5.129 16.023 -4.684 0.167 -1.862 O2 082 34 082 O4 O4 O 0 1 N N N 16.297 11.273 9.309 3.116 1.979 -1.175 O4 082 35 082 O3 O3 O 0 1 N N N 9.243 2.108 14.501 -4.739 4.081 1.043 O3 082 36 082 H1 H1 H 0 1 N N N 18.724 5.019 16.189 -3.181 -4.507 2.693 H1 082 37 082 H2 H2 H 0 1 N N N 20.121 5.216 14.195 -0.974 -5.587 2.574 H2 082 38 082 H3 H3 H 0 1 N N N 19.502 8.242 7.986 4.262 -2.242 2.498 H3 082 39 082 H4 H4 H 0 1 N N N 12.993 3.058 12.167 -1.666 0.798 1.231 H4 082 40 082 H5 H5 H 0 1 N N N 18.022 10.157 8.385 4.962 -0.005 1.743 H5 082 41 082 H6 H6 H 0 1 N N N 18.921 6.018 8.852 2.687 -3.562 1.141 H6 082 42 082 H7 H7 H 0 1 N N N 16.252 4.972 15.991 -3.720 -2.624 1.204 H7 082 43 082 H8 H8 H 0 1 N N N 19.113 5.380 11.943 0.713 -4.785 0.973 H8 082 44 082 H9 H9 H 0 1 N N N 10.836 1.908 12.505 -2.610 2.911 2.012 H9 082 45 082 H10 H10 H 0 1 N N N 15.341 7.620 10.494 2.525 -0.414 -1.733 H10 082 46 082 H11 H11 H 0 1 N N N 10.275 3.798 16.304 -5.729 2.645 -0.901 H11 082 47 082 H12 H12 H 0 1 N N N 15.901 10.285 11.882 5.177 0.588 -2.298 H12 082 48 082 H13 H13 H 0 1 N N N 14.414 11.091 11.279 5.729 2.189 -1.751 H13 082 49 082 H14 H14 H 0 1 N N N 14.480 9.300 11.395 6.258 0.724 -0.890 H14 082 50 082 H15 H15 H 0 1 N N N 7.899 1.587 15.989 -4.568 5.650 2.376 H15 082 51 082 H16 H16 H 0 1 N N N 9.627 1.625 16.478 -4.046 4.063 2.989 H16 082 52 082 H17 H17 H 0 1 N N N 8.735 3.161 16.210 -3.031 4.944 1.822 H17 082 53 082 H18 H18 H 0 1 N N N 15.937 4.908 9.631 1.677 -2.627 -2.264 H18 082 54 082 H19 H19 H 0 1 N N N 17.637 4.689 10.206 1.745 -3.940 -1.064 H19 082 55 082 H20 H20 H 0 1 N N N 14.484 10.774 6.755 3.608 3.943 1.237 H20 082 56 # 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 082 O5 C25 DOUB N N 1 082 N4 C25 SING N N 2 082 N4 C24 SING N N 3 082 C25 O4 SING N N 4 082 C21 C20 DOUB Y N 5 082 C21 C22 SING Y N 6 082 C24 O6 DOUB N N 7 082 C24 C23 SING N N 8 082 C20 C19 SING Y N 9 082 C22 C17 DOUB Y N 10 082 O4 C23 SING N N 11 082 C19 C23 SING N N 12 082 C19 C18 DOUB Y N 13 082 C17 C18 SING Y N 14 082 C17 C16 SING N N 15 082 C23 C26 SING N N 16 082 C16 N2 SING N N 17 082 O1 C9 DOUB N N 18 082 N2 C9 SING N N 19 082 N2 C7 SING N N 20 082 C9 N1 SING N N 21 082 C7 C13 DOUB Y N 22 082 C7 C8 SING Y N 23 082 C13 C10 SING Y N 24 082 C2 C3 DOUB Y N 25 082 C2 C1 SING Y N 26 082 C3 C4 SING Y N 27 082 N1 C8 SING N N 28 082 N1 C14 SING N N 29 082 C8 C12 DOUB Y N 30 082 C1 C14 SING Y N 31 082 C1 C6 DOUB Y N 32 082 C10 C11 DOUB Y N 33 082 C14 N3 DOUB Y N 34 082 C4 O3 SING N N 35 082 C4 C5 DOUB Y N 36 082 O3 C15 SING N N 37 082 C12 C11 SING Y N 38 082 C6 C5 SING Y N 39 082 C6 O2 SING Y N 40 082 N3 O2 SING Y N 41 082 C11 H1 SING N N 42 082 C10 H2 SING N N 43 082 C21 H3 SING N N 44 082 C2 H4 SING N N 45 082 C20 H5 SING N N 46 082 C22 H6 SING N N 47 082 C12 H7 SING N N 48 082 C13 H8 SING N N 49 082 C3 H9 SING N N 50 082 C18 H10 SING N N 51 082 C5 H11 SING N N 52 082 C26 H12 SING N N 53 082 C26 H13 SING N N 54 082 C26 H14 SING N N 55 082 C15 H15 SING N N 56 082 C15 H16 SING N N 57 082 C15 H17 SING N N 58 082 C16 H18 SING N N 59 082 C16 H19 SING N N 60 082 N4 H20 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 082 SMILES ACDLabs 12.01 "O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C" 082 InChI InChI 1.03 "InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1" 082 InChIKey InChI 1.03 FOYKYLQAKICGEN-AREMUKBSSA-N 082 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C@@]5(C)OC(=O)NC5=O)c6ccccc36)c1" 082 SMILES CACTVS 3.370 "COc1ccc2c(onc2N3C(=O)N(Cc4cccc(c4)[C]5(C)OC(=O)NC5=O)c6ccccc36)c1" 082 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@]1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC" 082 SMILES "OpenEye OEToolkits" 1.7.2 "CC1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC" # 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 082 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione" 082 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(5R)-5-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxidanylidene-benzimidazol-1-yl]methyl]phenyl]-5-methyl-1,3-oxazolidine-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 082 "Create component" 2011-10-10 RCSB #