data_ELI # _chem_comp.id ELI _chem_comp.name "6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-06 _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 286.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2GH5 _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 ELI C1 C1 C 0 1 Y N N 80.278 14.653 56.618 -4.960 -2.201 0.442 C1 ELI 1 ELI C2 C2 C 0 1 Y N N 80.941 15.423 55.503 -3.691 -2.142 -0.112 C2 ELI 2 ELI C3 C3 C 0 1 Y N N 82.290 16.036 55.708 -3.012 -0.930 -0.155 C3 ELI 3 ELI C4 C4 C 0 1 Y N N 83.008 15.855 57.126 -3.618 0.228 0.365 C4 ELI 4 ELI C5 C5 C 0 1 Y N N 82.312 15.076 58.216 -4.891 0.153 0.918 C5 ELI 5 ELI C6 C6 C 0 1 Y N N 80.962 14.481 57.965 -5.555 -1.063 0.952 C6 ELI 6 ELI O7 O7 O 0 1 N N N 82.456 16.999 53.422 -1.121 -1.830 -1.192 O7 ELI 7 ELI C10 C10 C 0 1 N N N 83.017 16.850 54.556 -1.657 -0.839 -0.740 C10 ELI 8 ELI C11 C11 C 0 1 N N N 84.450 16.487 57.400 -2.884 1.511 0.322 C11 ELI 9 ELI C14 C14 C 0 1 N N N 85.177 17.325 56.211 -1.536 1.563 -0.275 C14 ELI 10 ELI C15 C15 C 0 1 N N N 84.492 17.484 54.886 -0.959 0.460 -0.771 C15 ELI 11 ELI O16 O16 O 0 1 N N N 85.001 16.337 58.510 -3.391 2.519 0.772 O16 ELI 12 ELI C17 C17 C 0 1 N N N 86.560 17.886 56.624 -0.794 2.875 -0.323 C17 ELI 13 ELI C18 C18 C 0 1 N N N 85.093 18.253 53.735 0.422 0.548 -1.368 C18 ELI 14 ELI C19 C19 C 0 1 N N N 84.386 19.683 53.942 1.460 0.176 -0.308 C19 ELI 15 ELI C20 C20 C 0 1 N N N 84.197 21.108 54.037 2.862 0.265 -0.914 C20 ELI 16 ELI C23 C23 C 0 1 N N N 82.802 21.024 53.909 3.901 -0.107 0.146 C23 ELI 17 ELI C26 C26 C 0 1 N N N 82.487 22.371 54.496 5.303 -0.018 -0.461 C26 ELI 18 ELI C43 C43 C 0 1 N N N 81.190 23.022 54.410 6.326 -0.384 0.583 C43 ELI 19 ELI O44 O44 O 0 1 N N N 80.209 22.711 54.037 7.632 -0.375 0.275 O44 ELI 20 ELI O45 O45 O 0 1 N N N 81.316 24.244 54.906 5.970 -0.685 1.698 O45 ELI 21 ELI H1 H1 H 0 1 N N N 79.303 14.217 56.457 -5.488 -3.143 0.474 H1 ELI 22 ELI H2 H2 H 0 1 N N N 80.440 15.532 54.553 -3.231 -3.035 -0.510 H2 ELI 23 ELI H5 H5 H 0 1 N N N 82.788 14.948 59.177 -5.361 1.039 1.318 H5 ELI 24 ELI H6 H6 H 0 1 N N N 80.469 13.924 58.748 -6.545 -1.122 1.381 H6 ELI 25 ELI H171 1H17 H 0 0 N N N 87.051 17.181 57.312 -1.027 3.390 -1.255 H171 ELI 26 ELI H172 2H17 H 0 0 N N N 86.427 18.856 57.126 -1.099 3.495 0.521 H172 ELI 27 ELI H173 3H17 H 0 0 N N N 87.185 18.019 55.728 0.278 2.688 -0.268 H173 ELI 28 ELI H181 1H18 H 0 0 N N N 84.926 17.800 52.747 0.498 -0.141 -2.209 H181 ELI 29 ELI H182 2H18 H 0 0 N N N 86.190 18.311 53.792 0.604 1.565 -1.714 H182 ELI 30 ELI H191 1H19 H 0 0 N N N 84.817 19.709 54.954 1.384 0.865 0.533 H191 ELI 31 ELI H192 2H19 H 0 0 N N N 83.667 19.550 53.120 1.278 -0.841 0.038 H192 ELI 32 ELI H201 1H20 H 0 0 N N N 84.745 21.752 53.333 2.939 -0.424 -1.755 H201 ELI 33 ELI H202 2H20 H 0 0 N N N 84.553 21.565 54.972 3.044 1.282 -1.261 H202 ELI 34 ELI H231 1H23 H 0 0 N N N 82.318 20.158 54.383 3.824 0.583 0.987 H231 ELI 35 ELI H232 2H23 H 0 0 N N N 82.456 20.897 52.873 3.719 -1.124 0.492 H232 ELI 36 ELI H261 1H26 H 0 0 N N N 83.100 23.030 53.863 5.379 -0.707 -1.302 H261 ELI 37 ELI H262 2H26 H 0 0 N N N 82.673 22.257 55.574 5.485 1.000 -0.807 H262 ELI 38 ELI HO45 HO45 H 0 0 N N N 80.480 24.693 54.859 ? ? ? HO45 ELI 39 # 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 ELI C1 C2 SING Y N 1 ELI C1 C6 DOUB Y N 2 ELI C1 H1 SING N N 3 ELI C2 C3 DOUB Y N 4 ELI C2 H2 SING N N 5 ELI C3 C4 SING Y N 6 ELI C3 C10 SING N N 7 ELI C4 C5 DOUB Y N 8 ELI C4 C11 SING N N 9 ELI C5 C6 SING Y N 10 ELI C5 H5 SING N N 11 ELI C6 H6 SING N N 12 ELI O7 C10 DOUB N N 13 ELI C10 C15 SING N N 14 ELI C11 C14 SING N N 15 ELI C11 O16 DOUB N N 16 ELI C14 C15 DOUB N N 17 ELI C14 C17 SING N N 18 ELI C15 C18 SING N N 19 ELI C17 H171 SING N N 20 ELI C17 H172 SING N N 21 ELI C17 H173 SING N N 22 ELI C18 C19 SING N N 23 ELI C18 H181 SING N N 24 ELI C18 H182 SING N N 25 ELI C19 C20 SING N N 26 ELI C19 H191 SING N N 27 ELI C19 H192 SING N N 28 ELI C20 C23 SING N N 29 ELI C20 H201 SING N N 30 ELI C20 H202 SING N N 31 ELI C23 C26 SING N N 32 ELI C23 H231 SING N N 33 ELI C23 H232 SING N N 34 ELI C26 C43 SING N N 35 ELI C26 H261 SING N N 36 ELI C26 H262 SING N N 37 ELI C43 O44 DOUB N N 38 ELI C43 O45 SING N N 39 ELI O45 HO45 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 ELI SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O" ELI SMILES_CANONICAL CACTVS 3.341 "CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O" ELI SMILES CACTVS 3.341 "CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O" ELI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O" ELI SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O" ELI InChI InChI 1.03 "InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)" ELI InChIKey InChI 1.03 ICGRXHWXPCXIKM-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 ELI "SYSTEMATIC NAME" ACDLabs 10.04 "6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid" ELI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(3-methyl-1,4-dioxo-naphthalen-2-yl)hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ELI "Create component" 2006-04-06 RCSB ELI "Modify descriptor" 2011-06-04 RCSB #