data_L9Y # _chem_comp.id L9Y _chem_comp.name "4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-15 _chem_comp.pdbx_modified_date 2019-02-22 _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 427.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9Y _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 6NZZ _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 L9Y C01 C1 C 0 1 N N N 197.716 198.378 126.451 2.690 2.460 -4.552 C01 L9Y 1 L9Y C02 C2 C 0 1 N N N 198.936 198.631 127.337 3.498 2.579 -3.259 C02 L9Y 2 L9Y C03 C3 C 0 1 N N N 199.053 200.062 127.910 2.774 1.836 -2.134 C03 L9Y 3 L9Y C04 C4 C 0 1 N N N 198.073 200.464 129.076 3.583 1.955 -0.841 C04 L9Y 4 L9Y C05 C5 C 0 1 N N S 198.081 199.669 130.456 2.859 1.211 0.283 C05 L9Y 5 L9Y C06 C6 C 0 1 N N N 197.175 200.346 131.549 1.434 1.757 0.451 C06 L9Y 6 L9Y C07 C7 C 0 1 Y N N 196.822 199.199 132.560 0.504 0.598 0.181 C07 L9Y 7 L9Y C08 C8 C 0 1 Y N N 196.881 198.024 131.799 1.253 -0.543 -0.120 C08 L9Y 8 L9Y C09 C9 C 0 1 N N N 197.246 198.434 130.469 2.691 -0.245 -0.077 C09 L9Y 9 L9Y C11 C10 C 0 1 Y N N 196.648 196.816 132.385 0.590 -1.750 -0.407 C11 L9Y 10 L9Y C13 C11 C 0 1 Y N N 196.337 196.697 133.737 -0.786 -1.800 -0.389 C13 L9Y 11 L9Y C15 C12 C 0 1 Y N N 196.264 197.843 134.576 -1.519 -0.656 -0.087 C15 L9Y 12 L9Y C17 C13 C 0 1 N N N 196.837 198.415 137.038 -3.563 0.506 0.248 C17 L9Y 13 L9Y C18 C14 C 0 1 N N N 197.044 197.607 138.464 -5.073 0.257 0.219 C18 L9Y 14 L9Y C19 C15 C 0 1 N N N 198.214 198.065 139.378 -5.810 1.554 0.558 C19 L9Y 15 L9Y C20 C16 C 0 1 N N N 197.940 198.051 140.911 -7.297 1.309 0.530 C20 L9Y 16 L9Y C23 C17 C 0 1 Y N N 196.526 199.102 133.932 -0.863 0.536 0.195 C23 L9Y 17 L9Y C24 C18 C 0 1 N N N 199.654 199.341 130.864 3.638 1.346 1.594 C24 L9Y 18 L9Y C25 C19 C 0 1 N N N 200.204 197.875 130.608 4.996 0.607 1.505 C25 L9Y 19 L9Y C26 C20 C 0 1 N N N 200.189 197.110 131.904 5.357 0.301 2.973 C26 L9Y 20 L9Y C27 C21 C 0 1 N N N 200.018 198.138 133.002 4.034 0.295 3.759 C27 L9Y 21 L9Y C28 C22 C 0 1 N N N 200.038 199.519 132.330 2.915 0.597 2.741 C28 L9Y 22 L9Y O10 O1 O 0 1 N N N 196.894 197.822 129.424 3.587 -1.032 -0.293 O10 L9Y 23 L9Y O16 O2 O 0 1 N N N 195.955 197.765 135.967 -2.875 -0.705 -0.070 O16 L9Y 24 L9Y O21 O3 O 0 1 N N N 197.295 197.086 141.394 -7.723 0.210 0.264 O21 L9Y 25 L9Y O22 O4 O 0 1 N N N 198.386 199.002 141.602 -8.147 2.312 0.799 O22 L9Y 26 L9Y CL12 CL1 CL 0 0 N N N 196.726 195.398 131.415 1.506 -3.176 -0.783 CL12 L9Y 27 L9Y CL14 CL2 CL 0 0 N N N 196.052 195.151 134.330 -1.607 -3.289 -0.741 CL14 L9Y 28 L9Y H012 H1 H 0 0 N N N 197.728 197.336 126.098 3.205 2.990 -5.353 H012 L9Y 29 L9Y H011 H2 H 0 0 N N N 196.799 198.558 127.031 2.586 1.408 -4.820 H011 L9Y 30 L9Y H013 H3 H 0 0 N N N 197.743 199.058 125.587 1.702 2.896 -4.405 H013 L9Y 31 L9Y H022 H4 H 0 0 N N N 198.893 197.929 128.183 4.486 2.143 -3.406 H022 L9Y 32 L9Y H021 H5 H 0 0 N N N 199.837 198.430 126.739 3.602 3.631 -2.991 H021 L9Y 33 L9Y H032 H6 H 0 0 N N N 200.079 200.183 128.287 1.787 2.272 -1.987 H032 L9Y 34 L9Y H031 H7 H 0 0 N N N 198.882 200.764 127.080 2.671 0.784 -2.402 H031 L9Y 35 L9Y H042 H8 H 0 0 N N N 198.287 201.515 129.318 4.571 1.518 -0.988 H042 L9Y 36 L9Y H041 H9 H 0 0 N N N 197.053 200.381 128.672 3.687 3.006 -0.573 H041 L9Y 37 L9Y H062 H10 H 0 0 N N N 197.722 201.153 132.058 1.291 2.124 1.467 H062 L9Y 38 L9Y H061 H11 H 0 0 N N N 196.260 200.753 131.093 1.253 2.557 -0.267 H061 L9Y 39 L9Y H171 H12 H 0 0 N N N 197.834 198.561 136.597 -3.307 1.272 -0.484 H171 L9Y 40 L9Y H172 H13 H 0 0 N N N 196.395 199.393 137.277 -3.269 0.841 1.242 H172 L9Y 41 L9Y H181 H14 H 0 0 N N N 196.113 197.711 139.041 -5.366 -0.078 -0.776 H181 L9Y 42 L9Y H182 H15 H 0 0 N N N 197.209 196.547 138.222 -5.329 -0.509 0.950 H182 L9Y 43 L9Y H191 H16 H 0 0 N N N 199.070 197.401 139.185 -5.516 1.889 1.553 H191 L9Y 44 L9Y H192 H17 H 0 0 N N N 198.477 199.095 139.094 -5.554 2.320 -0.173 H192 L9Y 45 L9Y H231 H18 H 0 0 N N N 196.494 200.005 134.523 -1.437 1.421 0.429 H231 L9Y 46 L9Y H241 H19 H 0 0 N N N 200.276 200.026 130.270 3.782 2.396 1.849 H241 L9Y 47 L9Y H252 H20 H 0 0 N N N 199.565 197.365 129.872 4.890 -0.318 0.937 H252 L9Y 48 L9Y H251 H21 H 0 0 N N N 201.234 197.930 130.224 5.751 1.249 1.052 H251 L9Y 49 L9Y H261 H22 H 0 0 N N N 199.351 196.397 131.916 5.838 -0.675 3.043 H261 L9Y 50 L9Y H262 H23 H 0 0 N N N 201.136 196.566 132.036 6.020 1.073 3.363 H262 L9Y 51 L9Y H272 H24 H 0 0 N N N 199.059 197.983 133.519 3.873 -0.684 4.211 H272 L9Y 52 L9Y H271 H25 H 0 0 N N N 200.842 198.058 133.726 4.055 1.064 4.531 H271 L9Y 53 L9Y H282 H26 H 0 0 N N N 201.046 199.953 132.401 2.152 1.233 3.191 H282 L9Y 54 L9Y H281 H27 H 0 0 N N N 199.316 200.185 132.826 2.473 -0.329 2.373 H281 L9Y 55 L9Y H1 H28 H 0 1 N N N 198.158 198.866 142.514 -9.092 2.107 0.768 H1 L9Y 56 # # 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 L9Y C01 C02 SING N N 1 L9Y C02 C03 SING N N 2 L9Y C03 C04 SING N N 3 L9Y C04 C05 SING N N 4 L9Y O10 C09 DOUB N N 5 L9Y C05 C09 SING N N 6 L9Y C05 C24 SING N N 7 L9Y C05 C06 SING N N 8 L9Y C09 C08 SING N N 9 L9Y C25 C24 SING N N 10 L9Y C25 C26 SING N N 11 L9Y C24 C28 SING N N 12 L9Y CL12 C11 SING N N 13 L9Y C06 C07 SING N N 14 L9Y C08 C11 DOUB Y N 15 L9Y C08 C07 SING Y N 16 L9Y C26 C27 SING N N 17 L9Y C28 C27 SING N N 18 L9Y C11 C13 SING Y N 19 L9Y C07 C23 DOUB Y N 20 L9Y C13 CL14 SING N N 21 L9Y C13 C15 DOUB Y N 22 L9Y C23 C15 SING Y N 23 L9Y C15 O16 SING N N 24 L9Y O16 C17 SING N N 25 L9Y C17 C18 SING N N 26 L9Y C18 C19 SING N N 27 L9Y C19 C20 SING N N 28 L9Y C20 O21 DOUB N N 29 L9Y C20 O22 SING N N 30 L9Y C01 H012 SING N N 31 L9Y C01 H011 SING N N 32 L9Y C01 H013 SING N N 33 L9Y C02 H022 SING N N 34 L9Y C02 H021 SING N N 35 L9Y C03 H032 SING N N 36 L9Y C03 H031 SING N N 37 L9Y C04 H042 SING N N 38 L9Y C04 H041 SING N N 39 L9Y C06 H062 SING N N 40 L9Y C06 H061 SING N N 41 L9Y C17 H171 SING N N 42 L9Y C17 H172 SING N N 43 L9Y C18 H181 SING N N 44 L9Y C18 H182 SING N N 45 L9Y C19 H191 SING N N 46 L9Y C19 H192 SING N N 47 L9Y C23 H231 SING N N 48 L9Y C24 H241 SING N N 49 L9Y C25 H252 SING N N 50 L9Y C25 H251 SING N N 51 L9Y C26 H261 SING N N 52 L9Y C26 H262 SING N N 53 L9Y C27 H272 SING N N 54 L9Y C27 H271 SING N N 55 L9Y C28 H282 SING N N 56 L9Y C28 H281 SING N N 57 L9Y O22 H1 SING N N 58 # # 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 L9Y SMILES ACDLabs 12.01 "CCCCC1(C(c2c(C1)cc(c(c2Cl)Cl)OCCCC(=O)O)=O)C3CCCC3" L9Y InChI InChI 1.03 "InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)/t22-/m0/s1" L9Y InChIKey InChI 1.03 KHKGTPJPBOQECW-QFIPXVFZSA-N L9Y SMILES_CANONICAL CACTVS 3.385 "CCCC[C@]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3" L9Y SMILES CACTVS 3.385 "CCCC[C]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3" L9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3" L9Y SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3" # # 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 L9Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid" L9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(2~{S})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]butanoic 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 L9Y "Create component" 2019-02-15 RCSB L9Y "Initial release" 2019-02-27 RCSB ##