data_L5J # _chem_comp.id L5J _chem_comp.name "(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _chem_comp.pdbx_modified_date 2020-02-07 _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 276.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5J _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 6NVF _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 L5J C10 C1 C 0 1 N N R 61.480 126.284 43.724 -1.482 -0.232 -0.064 C10 L5J 1 L5J C13 C2 C 0 1 N N N 62.817 127.984 44.729 -2.291 -2.440 -0.716 C13 L5J 2 L5J C11 C3 C 0 1 N N R 60.620 127.623 43.873 -3.011 -0.259 0.108 C11 L5J 3 L5J C12 C4 C 0 1 N N N 62.771 126.737 43.635 -1.114 -1.455 -0.930 C12 L5J 4 L5J C14 C5 C 0 1 N N N 61.576 128.584 44.715 -3.519 -1.497 -0.659 C14 L5J 5 L5J C01 C6 C 0 1 Y N N 63.229 126.005 39.180 2.844 -1.158 0.755 C01 L5J 6 L5J C02 C7 C 0 1 Y N N 63.526 124.550 38.837 3.424 0.096 0.814 C02 L5J 7 L5J C03 C8 C 0 1 Y N N 62.965 123.434 39.703 2.636 1.211 1.031 C03 L5J 8 L5J C04 C9 C 0 1 Y N N 62.116 123.765 40.919 1.270 1.073 1.189 C04 L5J 9 L5J C05 C10 C 0 1 Y N N 61.831 125.216 41.280 0.691 -0.181 1.130 C05 L5J 10 L5J C06 C11 C 0 1 Y N N 62.372 126.341 40.398 1.478 -1.296 0.913 C06 L5J 11 L5J C07 C12 C 0 1 N N N 60.951 125.460 42.501 -0.799 -0.331 1.301 C07 L5J 12 L5J C08 C13 C 0 1 N N N 59.390 127.395 44.556 -3.627 1.011 -0.481 C08 L5J 13 L5J C09 C14 C 0 1 N N N 58.340 126.777 43.624 -5.107 1.030 -0.197 C09 L5J 14 L5J C17 C15 C 0 1 N N N 64.376 124.201 37.623 4.913 0.247 0.643 C17 L5J 15 L5J C18 C16 C 0 1 N N N 63.753 124.740 36.341 5.233 0.444 -0.817 C18 L5J 16 L5J O15 O1 O 0 1 N N N 58.164 127.246 42.469 -5.616 0.120 0.413 O15 L5J 17 L5J O16 O2 O 0 1 N N N 57.665 125.781 44.001 -5.859 2.057 -0.623 O16 L5J 18 L5J O19 O3 O 0 1 N N N 62.632 124.309 35.956 6.507 0.602 -1.209 O19 L5J 19 L5J O20 O4 O 0 1 N N N 64.367 125.615 35.680 4.343 0.461 -1.633 O20 L5J 20 L5J H1 H1 H 0 1 N N N 61.334 125.684 44.634 -1.179 0.686 -0.567 H1 L5J 21 L5J H2 H2 H 0 1 N N N 63.037 127.595 45.734 -2.373 -3.132 -1.554 H2 L5J 22 L5J H3 H3 H 0 1 N N N 63.590 128.711 44.440 -2.174 -2.983 0.222 H3 L5J 23 L5J H4 H4 H 0 1 N N N 60.455 128.059 42.877 -3.266 -0.343 1.164 H4 L5J 24 L5J H5 H5 H 0 1 N N N 63.485 125.947 43.909 -1.041 -1.171 -1.980 H5 L5J 25 L5J H6 H6 H 0 1 N N N 62.993 127.096 42.619 -0.179 -1.898 -0.587 H6 L5J 26 L5J H7 H7 H 0 1 N N N 61.637 129.573 44.238 -3.834 -1.220 -1.665 H7 L5J 27 L5J H8 H8 H 0 1 N N N 61.196 128.695 45.741 -4.339 -1.971 -0.119 H8 L5J 28 L5J H9 H9 H 0 1 N N N 63.624 126.798 38.562 3.459 -2.029 0.581 H9 L5J 29 L5J H10 H10 H 0 1 N N N 63.170 122.403 39.454 3.089 2.191 1.078 H10 L5J 30 L5J H11 H11 H 0 1 N N N 61.714 122.969 41.528 0.655 1.945 1.359 H11 L5J 31 L5J H12 H12 H 0 1 N N N 62.149 127.371 40.636 1.025 -2.275 0.862 H12 L5J 32 L5J H13 H13 H 0 1 N N N 60.051 125.979 42.139 -1.171 0.460 1.952 H13 L5J 33 L5J H14 H14 H 0 1 N N N 60.672 124.469 42.889 -1.017 -1.302 1.747 H14 L5J 34 L5J H15 H15 H 0 1 N N N 59.010 128.354 44.938 -3.159 1.886 -0.028 H15 L5J 35 L5J H16 H16 H 0 1 N N N 59.569 126.710 45.398 -3.463 1.029 -1.558 H16 L5J 36 L5J H17 H17 H 0 1 N N N 64.462 123.107 37.548 5.259 1.110 1.211 H17 L5J 37 L5J H18 H18 H 0 1 N N N 65.377 124.640 37.748 5.413 -0.651 1.006 H18 L5J 38 L5J H19 H19 H 0 1 N N N 57.079 125.512 43.303 -6.803 2.025 -0.417 H19 L5J 39 L5J H20 H20 H 0 1 N N N 62.385 124.744 35.148 6.663 0.726 -2.155 H20 L5J 40 # # 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 L5J O20 C18 DOUB N N 1 L5J O19 C18 SING N N 2 L5J C18 C17 SING N N 3 L5J C17 C02 SING N N 4 L5J C02 C01 DOUB Y N 5 L5J C02 C03 SING Y N 6 L5J C01 C06 SING Y N 7 L5J C03 C04 DOUB Y N 8 L5J C06 C05 DOUB Y N 9 L5J C04 C05 SING Y N 10 L5J C05 C07 SING N N 11 L5J O15 C09 DOUB N N 12 L5J C07 C10 SING N N 13 L5J C09 O16 SING N N 14 L5J C09 C08 SING N N 15 L5J C12 C10 SING N N 16 L5J C12 C13 SING N N 17 L5J C10 C11 SING N N 18 L5J C11 C08 SING N N 19 L5J C11 C14 SING N N 20 L5J C14 C13 SING N N 21 L5J C10 H1 SING N N 22 L5J C13 H2 SING N N 23 L5J C13 H3 SING N N 24 L5J C11 H4 SING N N 25 L5J C12 H5 SING N N 26 L5J C12 H6 SING N N 27 L5J C14 H7 SING N N 28 L5J C14 H8 SING N N 29 L5J C01 H9 SING N N 30 L5J C03 H10 SING N N 31 L5J C04 H11 SING N N 32 L5J C06 H12 SING N N 33 L5J C07 H13 SING N N 34 L5J C07 H14 SING N N 35 L5J C08 H15 SING N N 36 L5J C08 H16 SING N N 37 L5J C17 H17 SING N N 38 L5J C17 H18 SING N N 39 L5J O16 H19 SING N N 40 L5J O19 H20 SING N N 41 # # 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 L5J SMILES ACDLabs 12.01 "C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O" L5J InChI InChI 1.03 "InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1" L5J InChIKey InChI 1.03 QKXFMUHRVZWRPO-ZIAGYGMSSA-N L5J SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H]1CCC[C@@H]1Cc2ccc(CC(O)=O)cc2" L5J SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2" L5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H]2CCC[C@@H]2CC(=O)O)CC(=O)O" L5J SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O" # # 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 L5J "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid" L5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[(1~{R},2~{R})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]methyl]phenyl]ethanoic 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 L5J "Create component" 2019-02-06 RCSB L5J "Initial release" 2020-02-12 RCSB ##