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 #