data_6ZY # _chem_comp.id 6ZY _chem_comp.name "2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-03 _chem_comp.pdbx_modified_date 2017-03-03 _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 367.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZY _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 5L2M _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 6ZY C11 C1 C 0 1 N N N 33.511 -16.086 15.424 -0.072 -2.222 0.147 C11 6ZY 1 6ZY C2 C2 C 0 1 Y N N 31.696 -16.421 13.878 -2.240 -1.341 0.372 C2 6ZY 2 6ZY C3 C3 C 0 1 Y N N 32.456 -17.428 13.052 -1.882 -0.224 -0.411 C3 6ZY 3 6ZY C5 C4 C 0 1 Y N N 30.546 -17.624 11.604 -4.105 0.654 -0.173 C5 6ZY 4 6ZY C9 C5 C 0 1 Y N N 29.530 -17.970 10.562 -5.316 1.483 -0.250 C9 6ZY 5 6ZY C8 C6 C 0 1 Y N N 28.321 -17.155 10.890 -6.256 0.835 0.449 C8 6ZY 6 6ZY C6 C7 C 0 1 Y N N 29.817 -16.645 12.437 -4.461 -0.461 0.614 C6 6ZY 7 6ZY C1 C8 C 0 1 Y N N 30.400 -16.053 13.533 -3.524 -1.449 0.877 C1 6ZY 8 6ZY O21 O1 O 0 1 N N N 38.606 -17.484 13.809 4.351 -0.821 -1.706 O21 6ZY 9 6ZY C20 C9 C 0 1 N N N 38.131 -16.856 14.750 4.094 -0.415 -0.593 C20 6ZY 10 6ZY N22 N1 N 0 1 N N N 38.807 -16.578 15.867 5.074 0.085 0.185 N22 6ZY 11 6ZY C27 C10 C 0 1 N N N 40.171 -17.034 16.090 6.459 0.145 -0.301 C27 6ZY 12 6ZY C26 C11 C 0 1 N N N 40.966 -15.758 15.889 6.972 1.581 -0.153 C26 6ZY 13 6ZY C25 C12 C 0 1 N N N 40.600 -14.728 16.964 6.795 2.034 1.298 C25 6ZY 14 6ZY C24 C13 C 0 1 N N N 39.118 -14.437 16.910 5.309 2.012 1.664 C24 6ZY 15 6ZY C23 C14 C 0 1 N N N 38.320 -15.743 16.985 4.776 0.587 1.534 C23 6ZY 16 6ZY C19 C15 C 0 1 N N N 36.716 -16.333 14.578 2.678 -0.469 -0.080 C19 6ZY 17 6ZY C18 C16 C 0 1 N N N 35.758 -17.325 15.234 1.770 -1.075 -1.152 C18 6ZY 18 6ZY C12 C17 C 0 1 N N N 34.372 -17.058 14.698 0.354 -1.130 -0.639 C12 6ZY 19 6ZY O17 O2 O 0 1 N N N 33.973 -15.522 16.425 0.718 -3.112 0.401 O17 6ZY 20 6ZY O10 O3 O 0 1 N N N 32.241 -15.811 14.986 -1.324 -2.302 0.624 O10 6ZY 21 6ZY C13 C18 C 0 1 N N N 33.853 -17.759 13.498 -0.515 -0.129 -0.931 C13 6ZY 22 6ZY C16 C19 C 0 1 N N N 34.766 -18.761 12.798 -0.087 1.046 -1.773 C16 6ZY 23 6ZY C4 C20 C 0 1 Y N N 31.847 -18.002 11.932 -2.819 0.775 -0.680 C4 6ZY 24 6ZY C15 C21 C 0 1 N N N 29.819 -18.971 9.473 -5.469 2.798 -0.970 C15 6ZY 25 6ZY C14 C22 C 0 1 N N N 26.968 -17.020 10.246 -7.670 1.318 0.644 C14 6ZY 26 6ZY O7 O4 O 0 1 Y N N 28.605 -16.394 11.990 -5.758 -0.309 0.952 O7 6ZY 27 6ZY H1 H1 H 0 1 N N N 29.863 -15.318 14.114 -3.798 -2.305 1.476 H1 6ZY 28 6ZY H2 H2 H 0 1 N N N 40.299 -17.429 17.109 7.082 -0.529 0.288 H2 6ZY 29 6ZY H3 H3 H 0 1 N N N 40.460 -17.804 15.359 6.491 -0.151 -1.349 H3 6ZY 30 6ZY H4 H4 H 0 1 N N N 42.040 -15.986 15.955 8.028 1.619 -0.420 H4 6ZY 31 6ZY H5 H5 H 0 1 N N N 40.740 -15.342 14.896 6.406 2.239 -0.812 H5 6ZY 32 6ZY H6 H6 H 0 1 N N N 40.858 -15.128 17.956 7.342 1.361 1.958 H6 6ZY 33 6ZY H7 H7 H 0 1 N N N 41.161 -13.799 16.786 7.182 3.047 1.412 H7 6ZY 34 6ZY H8 H8 H 0 1 N N N 38.843 -13.794 17.759 5.182 2.358 2.690 H8 6ZY 35 6ZY H9 H9 H 0 1 N N N 38.883 -13.921 15.967 4.759 2.667 0.988 H9 6ZY 36 6ZY H10 H10 H 0 1 N N N 37.244 -15.542 16.872 3.698 0.585 1.695 H10 6ZY 37 6ZY H11 H11 H 0 1 N N N 38.500 -16.247 17.946 5.260 -0.050 2.275 H11 6ZY 38 6ZY H12 H12 H 0 1 N N N 36.621 -15.349 15.061 2.640 -1.085 0.819 H12 6ZY 39 6ZY H13 H13 H 0 1 N N N 36.481 -16.240 13.507 2.338 0.539 0.156 H13 6ZY 40 6ZY H14 H14 H 0 1 N N N 36.061 -18.354 14.990 1.807 -0.460 -2.050 H14 6ZY 41 6ZY H15 H15 H 0 1 N N N 35.769 -17.189 16.325 2.110 -2.084 -1.388 H15 6ZY 42 6ZY H16 H16 H 0 1 N N N 35.729 -18.813 13.328 -0.926 1.731 -1.895 H16 6ZY 43 6ZY H17 H17 H 0 1 N N N 34.292 -19.754 12.801 0.737 1.564 -1.282 H17 6ZY 44 6ZY H18 H18 H 0 1 N N N 34.936 -18.439 11.760 0.238 0.692 -2.751 H18 6ZY 45 6ZY H19 H19 H 0 1 N N N 32.376 -18.727 11.331 -2.548 1.629 -1.282 H19 6ZY 46 6ZY H20 H20 H 0 1 N N N 30.245 -18.453 8.602 -5.218 3.614 -0.292 H20 6ZY 47 6ZY H21 H21 H 0 1 N N N 30.537 -19.718 9.843 -4.799 2.821 -1.830 H21 6ZY 48 6ZY H22 H22 H 0 1 N N N 28.885 -19.474 9.180 -6.499 2.909 -1.308 H22 6ZY 49 6ZY H23 H23 H 0 1 N N N 26.372 -16.278 10.797 -8.299 0.934 -0.160 H23 6ZY 50 6ZY H24 H24 H 0 1 N N N 27.090 -16.692 9.203 -8.047 0.960 1.602 H24 6ZY 51 6ZY H25 H25 H 0 1 N N N 26.453 -17.992 10.267 -7.687 2.407 0.630 H25 6ZY 52 # 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 6ZY C15 C9 SING N N 1 6ZY C14 C8 SING N N 2 6ZY C9 C8 DOUB Y N 3 6ZY C9 C5 SING Y N 4 6ZY C8 O7 SING Y N 5 6ZY C5 C4 DOUB Y N 6 6ZY C5 C6 SING Y N 7 6ZY C4 C3 SING Y N 8 6ZY O7 C6 SING Y N 9 6ZY C6 C1 DOUB Y N 10 6ZY C16 C13 SING N N 11 6ZY C3 C13 SING N N 12 6ZY C3 C2 DOUB Y N 13 6ZY C13 C12 DOUB N N 14 6ZY C1 C2 SING Y N 15 6ZY O21 C20 DOUB N N 16 6ZY C2 O10 SING N N 17 6ZY C19 C20 SING N N 18 6ZY C19 C18 SING N N 19 6ZY C12 C18 SING N N 20 6ZY C12 C11 SING N N 21 6ZY C20 N22 SING N N 22 6ZY O10 C11 SING N N 23 6ZY C11 O17 DOUB N N 24 6ZY N22 C27 SING N N 25 6ZY N22 C23 SING N N 26 6ZY C26 C27 SING N N 27 6ZY C26 C25 SING N N 28 6ZY C24 C25 SING N N 29 6ZY C24 C23 SING N N 30 6ZY C1 H1 SING N N 31 6ZY C27 H2 SING N N 32 6ZY C27 H3 SING N N 33 6ZY C26 H4 SING N N 34 6ZY C26 H5 SING N N 35 6ZY C25 H6 SING N N 36 6ZY C25 H7 SING N N 37 6ZY C24 H8 SING N N 38 6ZY C24 H9 SING N N 39 6ZY C23 H10 SING N N 40 6ZY C23 H11 SING N N 41 6ZY C19 H12 SING N N 42 6ZY C19 H13 SING N N 43 6ZY C18 H14 SING N N 44 6ZY C18 H15 SING N N 45 6ZY C16 H16 SING N N 46 6ZY C16 H17 SING N N 47 6ZY C16 H18 SING N N 48 6ZY C4 H19 SING N N 49 6ZY C15 H20 SING N N 50 6ZY C15 H21 SING N N 51 6ZY C15 H22 SING N N 52 6ZY C14 H23 SING N N 53 6ZY C14 H24 SING N N 54 6ZY C14 H25 SING N N 55 # 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 6ZY SMILES ACDLabs 12.01 "C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C" 6ZY InChI InChI 1.03 "InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3" 6ZY InChIKey InChI 1.03 SHGFQSFSJDFZLK-UHFFFAOYSA-N 6ZY SMILES_CANONICAL CACTVS 3.385 "Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4" 6ZY SMILES CACTVS 3.385 "Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4" 6ZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C" 6ZY SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C" # 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 6ZY "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one" 6ZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,3,5-trimethyl-6-(3-oxidanylidene-3-piperidin-1-yl-propyl)furo[3,2-g]chromen-7-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 6ZY "Create component" 2016-08-03 RCSB 6ZY "Initial release" 2017-03-08 RCSB #