data_D4U # _chem_comp.id D4U _chem_comp.name "(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-28 _chem_comp.pdbx_modified_date 2020-04-03 _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 276.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4U _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 6KAB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D4U C10 C1 C 0 1 N N N 8.092 14.843 -4.904 -1.905 1.227 0.687 C10 D4U 1 D4U C11 C2 C 0 1 N N N 7.119 14.622 -3.757 -3.079 0.311 0.334 C11 D4U 2 D4U C1 C3 C 0 1 Y N N 10.221 10.345 -7.628 3.201 -1.122 -0.045 C1 D4U 3 D4U C12 C4 C 0 1 N N N 4.695 14.221 -3.227 -4.406 -0.674 -1.540 C12 D4U 4 D4U C13 C5 C 0 1 N N N 4.710 15.397 -2.260 -5.690 -0.119 -0.922 C13 D4U 5 D4U C14 C6 C 0 1 N N N 6.113 15.626 -1.712 -5.536 -0.050 0.599 C14 D4U 6 D4U C15 C7 C 0 1 N N N 7.114 15.836 -2.841 -4.363 0.866 0.952 C15 D4U 7 D4U C17 C8 C 0 1 N N N 5.721 14.427 -4.334 -3.232 0.242 -1.187 C17 D4U 8 D4U C2 C9 C 0 1 Y N N 10.182 10.255 -9.014 4.318 -0.350 -0.319 C2 D4U 9 D4U C3 C10 C 0 1 Y N N 9.690 11.317 -9.762 4.212 1.032 -0.357 C3 D4U 10 D4U C4 C11 C 0 1 Y N N 9.235 12.465 -9.125 2.990 1.653 -0.119 C4 D4U 11 D4U C5 C12 C 0 1 Y N N 9.271 12.546 -7.739 1.871 0.899 0.155 C5 D4U 12 D4U C6 C13 C 0 1 N N N 8.783 13.799 -7.048 0.553 1.580 0.416 C6 D4U 13 D4U C7 C14 C 0 1 N N S 8.377 13.520 -5.603 -0.603 0.608 0.175 C7 D4U 14 D4U C8 C15 C 0 1 N N N 9.798 11.598 -5.508 0.765 -1.301 0.468 C8 D4U 15 D4U C9 C16 C 0 1 Y N N 9.764 11.488 -6.999 1.969 -0.496 0.191 C9 D4U 16 D4U O1 O1 O 0 1 N N N 10.699 9.304 -6.892 3.297 -2.474 -0.009 O1 D4U 17 D4U O2 O2 O 0 1 N N N 9.654 11.232 -11.120 5.309 1.785 -0.628 O2 D4U 18 D4U O3 O3 O 0 1 N N N 9.406 12.846 -4.879 -0.343 -0.635 0.889 O3 D4U 19 D4U O4 O4 O 0 1 N N N 10.158 10.662 -4.814 0.765 -2.509 0.334 O4 D4U 20 D4U H1 H1 H 0 1 N N N 9.032 15.258 -4.511 -2.052 2.202 0.220 H1 D4U 21 D4U H2 H2 H 0 1 N N N 7.653 15.549 -5.624 -1.850 1.347 1.768 H2 D4U 22 D4U H3 H3 H 0 1 N N N 7.413 13.728 -3.187 -2.889 -0.688 0.725 H3 D4U 23 D4U H4 H4 H 0 1 N N N 3.694 14.132 -3.674 -4.216 -1.674 -1.148 H4 D4U 24 D4U H5 H5 H 0 1 N N N 4.935 13.298 -2.678 -4.515 -0.723 -2.623 H5 D4U 25 D4U H6 H6 H 0 1 N N N 4.376 16.303 -2.788 -5.879 0.881 -1.314 H6 D4U 26 D4U H7 H7 H 0 1 N N N 4.026 15.186 -1.425 -6.526 -0.772 -1.173 H7 D4U 27 D4U H8 H8 H 0 1 N N N 6.416 14.749 -1.122 -6.452 0.345 1.039 H8 D4U 28 D4U H9 H9 H 0 1 N N N 6.106 16.517 -1.067 -5.347 -1.050 0.990 H9 D4U 29 D4U H10 H10 H 0 1 N N N 8.119 15.977 -2.417 -4.253 0.915 2.035 H10 D4U 30 D4U H11 H11 H 0 1 N N N 6.831 16.728 -3.419 -4.552 1.866 0.560 H11 D4U 31 D4U H12 H12 H 0 1 N N N 5.446 15.318 -4.918 -3.421 1.242 -1.579 H12 D4U 32 D4U H13 H13 H 0 1 N N N 5.723 13.545 -4.991 -2.317 -0.153 -1.627 H13 D4U 33 D4U H14 H14 H 0 1 N N N 10.533 9.361 -9.509 5.271 -0.825 -0.503 H14 D4U 34 D4U H15 H15 H 0 1 N N N 8.854 13.292 -9.706 2.919 2.730 -0.149 H15 D4U 35 D4U H16 H16 H 0 1 N N N 9.589 14.548 -7.054 0.525 1.926 1.450 H16 D4U 36 D4U H17 H17 H 0 1 N N N 7.913 14.192 -7.594 0.451 2.435 -0.251 H17 D4U 37 D4U H18 H18 H 0 1 N N N 7.458 12.915 -5.605 -0.691 0.405 -0.892 H18 D4U 38 D4U H19 H19 H 0 1 N N N 10.632 9.512 -5.968 3.142 -2.902 -0.863 H19 D4U 39 D4U H20 H20 H 0 1 N N N 9.998 10.390 -11.394 5.814 2.041 0.156 H20 D4U 40 # # 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 D4U O2 C3 SING N N 1 D4U C3 C4 DOUB Y N 2 D4U C3 C2 SING Y N 3 D4U C4 C5 SING Y N 4 D4U C2 C1 DOUB Y N 5 D4U C5 C6 SING N N 6 D4U C5 C9 DOUB Y N 7 D4U C1 C9 SING Y N 8 D4U C1 O1 SING N N 9 D4U C6 C7 SING N N 10 D4U C9 C8 SING N N 11 D4U C7 C10 SING N N 12 D4U C7 O3 SING N N 13 D4U C8 O3 SING N N 14 D4U C8 O4 DOUB N N 15 D4U C10 C11 SING N N 16 D4U C17 C11 SING N N 17 D4U C17 C12 SING N N 18 D4U C11 C15 SING N N 19 D4U C12 C13 SING N N 20 D4U C15 C14 SING N N 21 D4U C13 C14 SING N N 22 D4U C10 H1 SING N N 23 D4U C10 H2 SING N N 24 D4U C11 H3 SING N N 25 D4U C12 H4 SING N N 26 D4U C12 H5 SING N N 27 D4U C13 H6 SING N N 28 D4U C13 H7 SING N N 29 D4U C14 H8 SING N N 30 D4U C14 H9 SING N N 31 D4U C15 H10 SING N N 32 D4U C15 H11 SING N N 33 D4U C17 H12 SING N N 34 D4U C17 H13 SING N N 35 D4U C2 H14 SING N N 36 D4U C4 H15 SING N N 37 D4U C6 H16 SING N N 38 D4U C6 H17 SING N N 39 D4U C7 H18 SING N N 40 D4U O1 H19 SING N N 41 D4U O2 H20 SING N N 42 # # 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 D4U InChI InChI 1.03 "InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1" D4U InChIKey InChI 1.03 DGZHGFFAXFRYBW-ZDUSSCGKSA-N D4U SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1" D4U SMILES CACTVS 3.385 "Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1" D4U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O" D4U SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O" # _pdbx_chem_comp_identifier.comp_id D4U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-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 D4U "Create component" 2019-06-28 PDBJ D4U "Initial release" 2020-04-08 RCSB ##