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 
# 
