data_874 # _chem_comp.id 874 _chem_comp.name "(2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 327.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 874 _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 5UCI _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 874 C24 C1 C 0 1 N N N 29.227 27.843 28.808 2.885 1.575 0.772 C24 874 1 874 C23 C2 C 0 1 Y N N 28.540 27.199 27.594 3.969 0.693 0.206 C23 874 2 874 C22 C3 C 0 1 Y N N 28.393 27.645 26.266 5.348 0.788 0.271 C22 874 3 874 C17 C4 C 0 1 N N N 28.318 25.745 29.462 1.883 -0.215 -0.386 C17 874 4 874 C20 C5 C 0 1 Y N N 27.200 25.617 25.747 5.550 -1.216 -1.022 C20 874 5 874 C14 C6 C 0 1 N N N 29.096 27.327 31.323 0.373 1.477 0.702 C14 874 6 874 C10 C7 C 0 1 Y N N 31.027 31.034 32.106 -3.108 -0.730 -0.327 C10 874 7 874 N16 N1 N 0 1 N N N 28.890 26.981 29.941 1.593 0.993 0.393 N16 874 8 874 C21 C8 C 0 1 Y N N 27.727 26.844 25.352 6.138 -0.166 -0.343 C21 874 9 874 C19 C9 C 0 1 Y N N 27.342 25.163 27.051 4.173 -1.312 -1.086 C19 874 10 874 C01 C10 C 0 1 N N N 33.993 29.633 32.794 -0.941 -3.545 -0.336 C01 874 11 874 C02 C11 C 0 1 N N N 33.305 30.118 31.510 -2.057 -2.868 0.462 C02 874 12 874 C03 C12 C 0 1 N N N 33.875 29.317 30.344 -1.865 -3.155 1.952 C03 874 13 874 C04 C13 C 0 1 Y N N 31.780 29.964 31.663 -2.009 -1.380 0.227 C04 874 14 874 C05 C14 C 0 1 Y N N 31.146 28.760 31.422 -0.880 -0.669 0.562 C05 874 15 874 C06 C15 C 0 1 Y N N 29.767 28.657 31.608 -0.834 0.712 0.345 C06 874 16 874 C07 C16 C 0 1 Y N N 29.012 29.712 32.037 -1.942 1.366 -0.215 C07 874 17 874 O08 O1 O 0 1 N N N 27.637 29.506 32.179 -1.906 2.705 -0.429 O08 874 18 874 C09 C17 C 0 1 Y N N 29.644 30.923 32.294 -3.073 0.640 -0.547 C09 874 19 874 O11 O2 O 0 1 N N N 31.712 32.222 32.354 -4.216 -1.439 -0.659 O11 874 20 874 C12 C18 C 0 1 N N N 28.807 32.114 32.753 -4.264 1.336 -1.153 C12 874 21 874 O13 O3 O 0 1 N N N 29.608 33.052 33.411 -5.144 1.766 -0.113 O13 874 22 874 O15 O4 O 0 1 N N N 28.809 26.590 32.190 0.269 2.544 1.275 O15 874 23 874 C18 C19 C 0 1 Y N N 28.029 25.980 27.976 3.381 -0.357 -0.472 C18 874 24 874 H1 H1 H 0 1 N N N 30.317 27.878 28.661 2.968 1.613 1.858 H1 874 25 874 H2 H2 H 0 1 N N N 28.846 28.862 28.972 2.972 2.580 0.360 H2 874 26 874 H3 H3 H 0 1 N N N 28.795 28.601 25.963 5.808 1.608 0.802 H3 874 27 874 H4 H4 H 0 1 N N N 27.388 25.516 30.003 1.457 -1.086 0.113 H4 874 28 874 H5 H5 H 0 1 N N N 29.030 24.916 29.589 1.461 -0.120 -1.386 H5 874 29 874 H6 H6 H 0 1 N N N 26.672 25.009 25.027 6.166 -1.962 -1.501 H6 874 30 874 H7 H7 H 0 1 N N N 27.616 27.173 24.329 7.214 -0.090 -0.292 H7 874 31 874 H8 H8 H 0 1 N N N 26.937 24.208 27.351 3.714 -2.134 -1.615 H8 874 32 874 H9 H9 H 0 1 N N N 33.601 30.194 33.655 0.024 -3.157 -0.012 H9 874 33 874 H10 H10 H 0 1 N N N 33.793 28.560 32.934 -0.976 -4.622 -0.166 H10 874 34 874 H11 H11 H 0 1 N N N 35.078 29.797 32.713 -1.078 -3.340 -1.398 H11 874 35 874 H12 H12 H 0 1 N N N 33.540 31.182 31.361 -3.023 -3.256 0.138 H12 874 36 874 H13 H13 H 0 1 N N N 34.963 29.470 30.291 -2.660 -2.672 2.521 H13 874 37 874 H14 H14 H 0 1 N N N 33.662 28.248 30.495 -1.900 -4.232 2.122 H14 874 38 874 H15 H15 H 0 1 N N N 33.411 29.655 29.406 -0.900 -2.767 2.276 H15 874 39 874 H16 H16 H 0 1 N N N 31.715 27.903 31.091 -0.030 -1.177 0.992 H16 874 40 874 H17 H17 H 0 1 N N N 27.226 30.307 32.481 -1.569 2.954 -1.301 H17 874 41 874 H18 H18 H 0 1 N N N 31.100 32.885 32.652 -4.207 -1.783 -1.563 H18 874 42 874 H19 H19 H 0 1 N N N 28.341 32.588 31.877 -3.927 2.200 -1.725 H19 874 43 874 H20 H20 H 0 1 N N N 28.023 31.762 33.440 -4.791 0.646 -1.813 H20 874 44 874 H21 H21 H 0 1 N N N 29.073 33.786 33.690 -5.935 2.224 -0.431 H21 874 45 # # 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 874 C21 C20 DOUB Y N 1 874 C21 C22 SING Y N 2 874 C20 C19 SING Y N 3 874 C22 C23 DOUB Y N 4 874 C19 C18 DOUB Y N 5 874 C23 C18 SING Y N 6 874 C23 C24 SING N N 7 874 C18 C17 SING N N 8 874 C24 N16 SING N N 9 874 C17 N16 SING N N 10 874 N16 C14 SING N N 11 874 C03 C02 SING N N 12 874 C14 C06 SING N N 13 874 C14 O15 DOUB N N 14 874 C05 C06 DOUB Y N 15 874 C05 C04 SING Y N 16 874 C02 C04 SING N N 17 874 C02 C01 SING N N 18 874 C06 C07 SING Y N 19 874 C04 C10 DOUB Y N 20 874 C07 O08 SING N N 21 874 C07 C09 DOUB Y N 22 874 C10 C09 SING Y N 23 874 C10 O11 SING N N 24 874 C09 C12 SING N N 25 874 C12 O13 SING N N 26 874 C24 H1 SING N N 27 874 C24 H2 SING N N 28 874 C22 H3 SING N N 29 874 C17 H4 SING N N 30 874 C17 H5 SING N N 31 874 C20 H6 SING N N 32 874 C21 H7 SING N N 33 874 C19 H8 SING N N 34 874 C01 H9 SING N N 35 874 C01 H10 SING N N 36 874 C01 H11 SING N N 37 874 C02 H12 SING N N 38 874 C03 H13 SING N N 39 874 C03 H14 SING N N 40 874 C03 H15 SING N N 41 874 C05 H16 SING N N 42 874 O08 H17 SING N N 43 874 O11 H18 SING N N 44 874 C12 H19 SING N N 45 874 C12 H20 SING N N 46 874 O13 H21 SING N N 47 # # 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 874 SMILES ACDLabs 12.01 "C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O)C(C)C)=O" 874 InChI InChI 1.03 "InChI=1S/C19H21NO4/c1-11(2)14-7-15(18(23)16(10-21)17(14)22)19(24)20-8-12-5-3-4-6-13(12)9-20/h3-7,11,21-23H,8-10H2,1-2H3" 874 InChIKey InChI 1.03 IODZYBOPABZETN-UHFFFAOYSA-N 874 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2" 874 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2" 874 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2" 874 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2" # # 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 874 "SYSTEMATIC NAME" ACDLabs 12.01 "(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone" 874 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-dihydroisoindol-2-yl-[3-(hydroxymethyl)-2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 874 "Create component" 2017-01-10 RCSB 874 "Modify name" 2017-07-10 RCSB 874 "Initial release" 2018-01-03 RCSB 874 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 874 _pdbx_chem_comp_synonyms.name "(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##