data_31J # _chem_comp.id 31J _chem_comp.name "7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-19 _chem_comp.pdbx_modified_date 2014-09-05 _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 322.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31J _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 4PL3 _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 31J C21 C1 C 0 1 Y N N 62.734 43.123 1.334 -2.102 -1.026 0.067 C21 31J 1 31J C23 C2 C 0 1 N N N 61.847 42.519 -0.815 0.134 -1.651 0.426 C23 31J 2 31J C01 C3 C 0 1 N N N 67.851 45.629 -3.921 8.263 0.020 0.326 C01 31J 3 31J O02 O1 O 0 1 N N N 66.525 45.336 -3.483 6.919 -0.173 -0.119 O02 31J 4 31J C03 C4 C 0 1 N N N 65.525 45.581 -4.468 6.368 0.951 -0.807 C03 31J 5 31J C04 C5 C 0 1 N N N 64.388 44.589 -4.308 4.933 0.634 -1.235 C04 31J 6 31J O05 O2 O 0 1 N N N 63.276 45.115 -3.579 4.117 0.463 -0.075 O05 31J 7 31J C06 C6 C 0 1 N N N 62.197 44.167 -3.616 2.750 0.162 -0.364 C06 31J 8 31J C07 C7 C 0 1 N N N 61.131 44.377 -2.536 1.975 0.002 0.945 C07 31J 9 31J C08 C8 C 0 1 N N N 61.674 43.941 -1.197 0.534 -0.316 0.639 C08 31J 10 31J C09 C9 C 0 1 N N N 62.077 44.961 -0.220 -0.383 0.683 0.563 C09 31J 11 31J C10 C10 C 0 1 N N N 61.941 46.422 -0.545 0.018 2.120 0.781 C10 31J 12 31J C11 C11 C 0 1 Y N N 62.617 44.490 1.078 -1.771 0.328 0.263 C11 31J 13 31J C12 C12 C 0 1 Y N N 63.001 45.427 2.025 -2.763 1.312 0.171 C12 31J 14 31J C13 C13 C 0 1 Y N N 63.511 45.002 3.245 -4.061 0.948 -0.114 C13 31J 15 31J O14 O3 O 0 1 N N N 63.881 45.955 4.166 -5.028 1.900 -0.205 O14 31J 16 31J C15 C14 C 0 1 N N N 63.432 47.306 4.002 -4.626 3.255 0.004 C15 31J 17 31J C16 C15 C 0 1 Y N N 63.634 43.638 3.506 -4.387 -0.398 -0.308 C16 31J 18 31J O17 O4 O 0 1 N N N 64.126 43.172 4.688 -5.669 -0.747 -0.589 O17 31J 19 31J C18 C16 C 0 1 Y N N 63.248 42.710 2.560 -3.413 -1.376 -0.218 C18 31J 20 31J C19 C17 C 0 1 N N N 63.393 41.277 2.914 -3.777 -2.823 -0.430 C19 31J 21 31J O22 O5 O 0 1 N N N 62.359 42.178 0.409 -1.140 -1.971 0.152 O22 31J 22 31J O24 O6 O 0 1 N N N 61.519 41.629 -1.614 0.967 -2.537 0.492 O24 31J 23 31J H1 H1 H 0 1 N N N 68.562 45.415 -3.109 8.301 0.868 1.011 H1 31J 24 31J H2 H2 H 0 1 N N N 68.094 45.006 -4.795 8.609 -0.877 0.839 H2 31J 25 31J H3 H3 H 0 1 N N N 67.919 46.691 -4.198 8.905 0.218 -0.532 H3 31J 26 31J H4 H4 H 0 1 N N N 65.966 45.472 -5.470 6.366 1.818 -0.146 H4 31J 27 31J H5 H5 H 0 1 N N N 65.137 46.603 -4.347 6.970 1.168 -1.689 H5 31J 28 31J H6 H6 H 0 1 N N N 64.040 44.292 -5.309 4.543 1.455 -1.836 H6 31J 29 31J H7 H7 H 0 1 N N N 64.768 43.705 -3.775 4.924 -0.284 -1.823 H7 31J 30 31J H8 H8 H 0 1 N N N 61.709 44.240 -4.599 2.315 0.973 -0.948 H8 31J 31 31J H9 H9 H 0 1 N N N 62.620 43.159 -3.490 2.696 -0.765 -0.935 H9 31J 32 31J H10 H10 H 0 1 N N N 60.860 45.442 -2.492 2.410 -0.809 1.528 H10 31J 33 31J H11 H11 H 0 1 N N N 60.239 43.781 -2.781 2.029 0.929 1.515 H11 31J 34 31J H12 H12 H 0 1 N N N 62.293 47.022 0.307 1.100 2.181 0.896 H12 31J 35 31J H13 H13 H 0 1 N N N 62.545 46.658 -1.433 -0.291 2.717 -0.076 H13 31J 36 31J H14 H14 H 0 1 N N N 60.885 46.656 -0.747 -0.465 2.499 1.682 H14 31J 37 31J H15 H15 H 0 1 N N N 62.904 46.482 1.815 -2.511 2.352 0.321 H15 31J 38 31J H16 H16 H 0 1 N N N 63.821 47.925 4.824 -5.491 3.911 -0.097 H16 31J 39 31J H17 H17 H 0 1 N N N 63.798 47.700 3.042 -4.207 3.359 1.005 H17 31J 40 31J H18 H18 H 0 1 N N N 62.332 47.331 4.013 -3.874 3.530 -0.735 H18 31J 41 31J H19 H19 H 0 1 N N N 64.353 43.905 5.248 -5.875 -0.763 -1.533 H19 31J 42 31J H20 H20 H 0 1 N N N 64.387 40.921 2.605 -4.057 -3.271 0.523 H20 31J 43 31J H21 H21 H 0 1 N N N 63.281 41.155 4.002 -4.617 -2.889 -1.122 H21 31J 44 31J H22 H22 H 0 1 N N N 62.618 40.692 2.398 -2.922 -3.356 -0.845 H22 31J 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 31J C03 C04 SING N N 1 31J C03 O02 SING N N 2 31J C04 O05 SING N N 3 31J C01 O02 SING N N 4 31J C06 O05 SING N N 5 31J C06 C07 SING N N 6 31J C07 C08 SING N N 7 31J O24 C23 DOUB N N 8 31J C08 C23 SING N N 9 31J C08 C09 DOUB N N 10 31J C23 O22 SING N N 11 31J C10 C09 SING N N 12 31J C09 C11 SING N N 13 31J O22 C21 SING N N 14 31J C11 C21 DOUB Y N 15 31J C11 C12 SING Y N 16 31J C21 C18 SING Y N 17 31J C12 C13 DOUB Y N 18 31J C18 C19 SING N N 19 31J C18 C16 DOUB Y N 20 31J C13 C16 SING Y N 21 31J C13 O14 SING N N 22 31J C16 O17 SING N N 23 31J C15 O14 SING N N 24 31J C01 H1 SING N N 25 31J C01 H2 SING N N 26 31J C01 H3 SING N N 27 31J C03 H4 SING N N 28 31J C03 H5 SING N N 29 31J C04 H6 SING N N 30 31J C04 H7 SING N N 31 31J C06 H8 SING N N 32 31J C06 H9 SING N N 33 31J C07 H10 SING N N 34 31J C07 H11 SING N N 35 31J C10 H12 SING N N 36 31J C10 H13 SING N N 37 31J C10 H14 SING N N 38 31J C12 H15 SING N N 39 31J C15 H16 SING N N 40 31J C15 H17 SING N N 41 31J C15 H18 SING N N 42 31J O17 H19 SING N N 43 31J C19 H20 SING N N 44 31J C19 H21 SING N N 45 31J C19 H22 SING N N 46 # 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 31J SMILES ACDLabs 12.01 "O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C" 31J InChI InChI 1.03 "InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3" 31J InChIKey InChI 1.03 CREFVEORJKJSQY-UHFFFAOYSA-N 31J SMILES_CANONICAL CACTVS 3.385 "COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O" 31J SMILES CACTVS 3.385 "COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O" 31J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O" 31J SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)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 31J "SYSTEMATIC NAME" ACDLabs 12.01 "7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one" 31J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-7-oxidanyl-chromen-2-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 31J "Create component" 2014-05-19 RCSB 31J "Initial release" 2014-09-03 RCSB 31J "Modify descriptor" 2014-09-05 RCSB #