data_6ZE
# 
_chem_comp.id                                    6ZE 
_chem_comp.name                                  "2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-29 
_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                        270.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6ZE 
_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        5L13 
_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 
6ZE C2  C1  C 0 1 Y N N 91.631 44.493 40.315 0.043  1.177  0.061  C2  6ZE 1  
6ZE C4  C2  C 0 1 Y N N 91.123 42.846 42.145 -0.974 -1.029 0.172  C4  6ZE 2  
6ZE C8  C3  C 0 1 Y N N 87.451 43.430 41.797 -4.392 0.108  -0.177 C8  6ZE 3  
6ZE C11 C4  C 0 1 N N N 93.900 44.927 39.674 2.377  1.414  0.212  C11 6ZE 4  
6ZE C13 C5  C 0 1 N N N 93.488 43.247 41.502 1.498  -0.811 0.335  C13 6ZE 5  
6ZE C14 C6  C 0 1 N N N 95.942 43.782 40.733 3.961  -0.537 0.494  C14 6ZE 6  
6ZE C15 C7  C 0 1 N N N 96.357 42.858 39.598 4.584  -0.731 -0.889 C15 6ZE 7  
6ZE C16 C8  C 0 1 N N N 97.674 42.188 39.894 5.997  -1.299 -0.737 C16 6ZE 8  
6ZE O18 O1  O 0 1 N N N 94.721 45.536 38.974 3.347  2.150  0.222  O18 6ZE 9  
6ZE O10 O2  O 0 1 N N N 92.548 45.142 39.530 1.154  1.949  0.077  O10 6ZE 10 
6ZE C12 C9  C 0 1 N N N 94.438 43.974 40.651 2.569  0.023  0.344  C12 6ZE 11 
6ZE C17 C10 C 0 1 N N N 93.957 42.264 42.534 1.676  -2.301 0.475  C17 6ZE 12 
6ZE C3  C11 C 0 1 Y N N 92.051 43.509 41.343 0.163  -0.222 0.188  C3  6ZE 13 
6ZE C5  C12 C 0 1 Y N N 89.796 43.127 41.944 -2.223 -0.440 0.030  C5  6ZE 14 
6ZE C9  C13 C 0 1 Y N N 88.500 42.672 42.535 -3.597 -0.958 -0.028 C9  6ZE 15 
6ZE C20 C14 C 0 1 N N N 88.505 41.650 43.647 -4.025 -2.401 0.062  C20 6ZE 16 
6ZE C19 C15 C 0 1 N N N 85.958 43.512 41.854 -5.894 0.055  -0.284 C19 6ZE 17 
6ZE O7  O3  O 0 1 Y N N 88.060 44.239 40.880 -3.657 1.234  -0.225 O7  6ZE 18 
6ZE C6  C16 C 0 1 Y N N 89.366 44.100 40.932 -2.342 0.958  -0.107 C6  6ZE 19 
6ZE C1  C17 C 0 1 Y N N 90.285 44.768 40.141 -1.207 1.754  -0.086 C1  6ZE 20 
6ZE H1  H1  H 0 1 N N N 91.438 42.137 42.897 -0.884 -2.101 0.268  H1  6ZE 21 
6ZE H2  H2  H 0 1 N N N 96.209 43.330 41.700 3.913  -1.497 1.009  H2  6ZE 22 
6ZE H3  H3  H 0 1 N N N 96.449 44.753 40.629 4.570  0.156  1.074  H3  6ZE 23 
6ZE H4  H4  H 0 1 N N N 96.454 43.446 38.674 3.974  -1.424 -1.469 H4  6ZE 24 
6ZE H5  H5  H 0 1 N N N 95.585 42.087 39.463 4.632  0.229  -1.404 H5  6ZE 25 
6ZE H6  H6  H 0 1 N N N 97.947 41.528 39.057 6.606  -0.606 -0.157 H6  6ZE 26 
6ZE H7  H7  H 0 1 N N N 98.453 42.953 40.026 5.949  -2.258 -0.222 H7  6ZE 27 
6ZE H8  H8  H 0 1 N N N 97.584 41.594 40.815 6.441  -1.437 -1.723 H8  6ZE 28 
6ZE H9  H9  H 0 1 N N N 93.088 41.836 43.056 1.643  -2.573 1.530  H9  6ZE 29 
6ZE H10 H10 H 0 1 N N N 94.522 41.458 42.043 0.875  -2.814 -0.058 H10 6ZE 30 
6ZE H11 H11 H 0 1 N N N 94.605 42.776 43.260 2.638  -2.593 0.054  H11 6ZE 31 
6ZE H12 H12 H 0 1 N N N 88.452 40.639 43.217 -4.053 -2.835 -0.937 H12 6ZE 32 
6ZE H13 H13 H 0 1 N N N 89.430 41.751 44.233 -3.315 -2.952 0.679  H13 6ZE 33 
6ZE H14 H14 H 0 1 N N N 87.636 41.816 44.301 -5.017 -2.458 0.511  H14 6ZE 34 
6ZE H15 H15 H 0 1 N N N 85.602 44.243 41.113 -6.332 0.128  0.712  H15 6ZE 35 
6ZE H16 H16 H 0 1 N N N 85.528 42.524 41.631 -6.245 0.885  -0.897 H16 6ZE 36 
6ZE H17 H17 H 0 1 N N N 85.646 43.829 42.860 -6.193 -0.887 -0.743 H17 6ZE 37 
6ZE H18 H18 H 0 1 N N N 89.959 45.488 39.404 -1.298 2.826  -0.183 H18 6ZE 38 
# 
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 
6ZE O18 C11 DOUB N N 1  
6ZE O10 C11 SING N N 2  
6ZE O10 C2  SING N N 3  
6ZE C15 C16 SING N N 4  
6ZE C15 C14 SING N N 5  
6ZE C11 C12 SING N N 6  
6ZE C1  C2  DOUB Y N 7  
6ZE C1  C6  SING Y N 8  
6ZE C2  C3  SING Y N 9  
6ZE C12 C14 SING N N 10 
6ZE C12 C13 DOUB N N 11 
6ZE O7  C6  SING Y N 12 
6ZE O7  C8  SING Y N 13 
6ZE C6  C5  DOUB Y N 14 
6ZE C3  C13 SING N N 15 
6ZE C3  C4  DOUB Y N 16 
6ZE C13 C17 SING N N 17 
6ZE C8  C19 SING N N 18 
6ZE C8  C9  DOUB Y N 19 
6ZE C5  C4  SING Y N 20 
6ZE C5  C9  SING Y N 21 
6ZE C9  C20 SING N N 22 
6ZE C4  H1  SING N N 23 
6ZE C14 H2  SING N N 24 
6ZE C14 H3  SING N N 25 
6ZE C15 H4  SING N N 26 
6ZE C15 H5  SING N N 27 
6ZE C16 H6  SING N N 28 
6ZE C16 H7  SING N N 29 
6ZE C16 H8  SING N N 30 
6ZE C17 H9  SING N N 31 
6ZE C17 H10 SING N N 32 
6ZE C17 H11 SING N N 33 
6ZE C20 H12 SING N N 34 
6ZE C20 H13 SING N N 35 
6ZE C20 H14 SING N N 36 
6ZE C19 H15 SING N N 37 
6ZE C19 H16 SING N N 38 
6ZE C19 H17 SING N N 39 
6ZE C1  H18 SING N N 40 
# 
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 
6ZE SMILES           ACDLabs              12.01 "c32c(cc1c(c(C)oc1c2)C)C(C)=C(C(=O)O3)CCC"                                                         
6ZE InChI            InChI                1.03  "InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3" 
6ZE InChIKey         InChI                1.03  ADGUVFJYVNRVPX-UHFFFAOYSA-N                                                                        
6ZE SMILES_CANONICAL CACTVS               3.385 "CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O"                                                               
6ZE SMILES           CACTVS               3.385 "CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O"                                                               
6ZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C"                                                               
6ZE SMILES           "OpenEye OEToolkits" 2.0.5 "CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)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 
6ZE "SYSTEMATIC NAME" ACDLabs              12.01 "2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one" 
6ZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2,3,5-trimethyl-6-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 
6ZE "Create component" 2016-07-29 RCSB 
6ZE "Initial release"  2017-03-08 RCSB 
# 
