data_HC8 # _chem_comp.id HC8 _chem_comp.name "1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 288.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HC8 _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 3D58 _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 HC8 O21 O21 O 0 1 N N N -12.355 -30.818 15.781 -3.245 1.532 -0.824 O21 HC8 1 HC8 C19 C19 C 0 1 N N N -11.542 -30.115 15.200 -2.603 1.477 0.205 C19 HC8 2 HC8 C20 C20 C 0 1 N N N -11.838 -28.700 15.022 -3.087 2.200 1.435 C20 HC8 3 HC8 C18 C18 C 0 1 Y N N -10.231 -30.626 14.635 -1.362 0.703 0.252 C18 HC8 4 HC8 C5 C5 C 0 1 Y N N -9.442 -29.823 13.791 -1.402 -0.668 0.582 C5 HC8 5 HC8 C4 C4 C 0 1 N N N -9.835 -28.448 13.307 -2.725 -1.323 0.885 C4 HC8 6 HC8 C2 C2 C 0 1 N N N -10.133 -27.357 14.312 -3.366 -1.778 -0.400 C2 HC8 7 HC8 O3 O3 O 0 1 N N N -10.918 -26.506 13.994 -2.805 -1.591 -1.454 O3 HC8 8 HC8 C1 C1 C 0 1 N N N -9.499 -27.368 15.676 -4.705 -2.468 -0.372 C1 HC8 9 HC8 C16 C16 C 0 1 Y N N -9.772 -31.896 14.980 -0.143 1.324 -0.038 C16 HC8 10 HC8 O17 O17 O 0 1 N N N -10.451 -32.697 15.800 -0.104 2.638 -0.361 O17 HC8 11 HC8 C15 C15 C 0 1 Y N N -8.563 -32.383 14.478 1.043 0.568 0.011 C15 HC8 12 HC8 C7 C7 C 0 1 Y N N -7.829 -31.584 13.627 0.981 -0.806 0.352 C7 HC8 13 HC8 C6 C6 C 0 1 Y N N -8.275 -30.326 13.288 -0.266 -1.403 0.632 C6 HC8 14 HC8 C13 C13 C 0 1 Y N N -8.088 -33.659 14.828 2.290 1.160 -0.275 C13 HC8 15 HC8 O14 O14 O 0 1 N N N -8.729 -34.520 15.652 2.363 2.475 -0.602 O14 HC8 16 HC8 C12 C12 C 0 1 Y N N -6.887 -34.061 14.294 3.435 0.397 -0.220 C12 HC8 17 HC8 C9 C9 C 0 1 Y N N -6.171 -33.293 13.424 3.372 -0.956 0.116 C9 HC8 18 HC8 C8 C8 C 0 1 Y N N -6.630 -32.039 13.111 2.163 -1.558 0.400 C8 HC8 19 HC8 O10 O10 O 0 1 N N N -4.987 -33.782 12.923 4.513 -1.690 0.164 O10 HC8 20 HC8 C11 C11 C 0 1 N N N -4.387 -33.222 11.786 5.734 -1.011 -0.140 C11 HC8 21 HC8 H20 H20 H 0 1 N N N -11.913 -28.214 16.006 -4.022 2.713 1.210 H20 HC8 22 HC8 H20A H20A H 0 0 N N N -11.033 -28.228 14.440 -3.251 1.482 2.238 H20A HC8 23 HC8 H20B H20B H 0 0 N N N -12.792 -28.590 14.486 -2.338 2.928 1.746 H20B HC8 24 HC8 H4 H4 H 0 1 N N N -8.993 -28.084 12.700 -2.565 -2.182 1.536 H4 HC8 25 HC8 H4A H4A H 0 1 N N N -10.799 -28.612 12.804 -3.379 -0.607 1.383 H4A HC8 26 HC8 H1 H1 H 0 1 N N N -8.404 -27.371 15.572 -5.498 -1.725 -0.453 H1 HC8 27 HC8 H1A H1A H 0 1 N N N -9.812 -26.473 16.233 -4.773 -3.165 -1.207 H1A HC8 28 HC8 H1B H1B H 0 1 N N N -9.817 -28.269 16.221 -4.813 -3.013 0.566 H1B HC8 29 HC8 HO17 HO17 H 0 0 N N N -10.613 -33.528 15.369 0.005 3.226 0.399 HO17 HC8 30 HC8 H6 H6 H 0 1 N N N -7.689 -29.723 12.609 -0.314 -2.452 0.887 H6 HC8 31 HC8 HO14 HO14 H 0 0 N N N -8.879 -35.341 15.198 2.481 3.063 0.157 HO14 HC8 32 HC8 H12 H12 H 0 1 N N N -6.494 -35.027 14.576 4.391 0.850 -0.439 H12 HC8 33 HC8 H8 H8 H 0 1 N N N -6.051 -31.403 12.457 2.128 -2.606 0.658 H8 HC8 34 HC8 H11 H11 H 0 1 N N N -5.147 -33.075 11.004 5.685 -0.611 -1.153 H11 HC8 35 HC8 H11A H11A H 0 0 N N N -3.939 -32.252 12.048 5.880 -0.194 0.566 H11A HC8 36 HC8 H11B H11B H 0 0 N N N -3.604 -33.899 11.414 6.567 -1.710 -0.065 H11B HC8 37 # 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 HC8 O21 C19 DOUB N N 1 HC8 C19 C20 SING N N 2 HC8 C19 C18 SING N N 3 HC8 C18 C5 DOUB Y N 4 HC8 C18 C16 SING Y N 5 HC8 C5 C4 SING N N 6 HC8 C5 C6 SING Y N 7 HC8 C4 C2 SING N N 8 HC8 C2 O3 DOUB N N 9 HC8 C2 C1 SING N N 10 HC8 C16 O17 SING N N 11 HC8 C16 C15 DOUB Y N 12 HC8 C15 C7 SING Y N 13 HC8 C15 C13 SING Y N 14 HC8 C7 C6 DOUB Y N 15 HC8 C7 C8 SING Y N 16 HC8 C13 O14 SING N N 17 HC8 C13 C12 DOUB Y N 18 HC8 C12 C9 SING Y N 19 HC8 C9 C8 DOUB Y N 20 HC8 C9 O10 SING N N 21 HC8 O10 C11 SING N N 22 HC8 C20 H20 SING N N 23 HC8 C20 H20A SING N N 24 HC8 C20 H20B SING N N 25 HC8 C4 H4 SING N N 26 HC8 C4 H4A SING N N 27 HC8 C1 H1 SING N N 28 HC8 C1 H1A SING N N 29 HC8 C1 H1B SING N N 30 HC8 O17 HO17 SING N N 31 HC8 C6 H6 SING N N 32 HC8 O14 HO14 SING N N 33 HC8 C12 H12 SING N N 34 HC8 C8 H8 SING N N 35 HC8 C11 H11 SING N N 36 HC8 C11 H11A SING N N 37 HC8 C11 H11B SING N N 38 # 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 HC8 SMILES ACDLabs 10.04 "O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2" HC8 SMILES_CANONICAL CACTVS 3.341 "COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1" HC8 SMILES CACTVS 3.341 "COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1" HC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC" HC8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC" HC8 InChI InChI 1.03 "InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3" HC8 InChIKey InChI 1.03 BONGITCDOWZART-UHFFFAOYSA-N # 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 HC8 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one" HC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(3-ethanoyl-4,5-dihydroxy-7-methoxy-naphthalen-2-yl)propan-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 HC8 "Create component" 2008-05-19 RCSB HC8 "Modify aromatic_flag" 2011-06-04 RCSB HC8 "Modify descriptor" 2011-06-04 RCSB #