data_L5A # _chem_comp.id L5A _chem_comp.name "(4-{[(1S,2S)-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 L5A _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 L5A C10 C1 C 0 1 N N S 53.815 138.253 22.327 1.474 0.237 -0.092 C10 L5A 1 L5A C11 C2 C 0 1 N N S 55.002 139.056 21.598 3.000 0.218 -0.284 C11 L5A 2 L5A C12 C3 C 0 1 N N N 52.709 139.063 22.206 1.102 1.671 0.339 C12 L5A 3 L5A C01 C4 C 0 1 Y N N 50.877 134.065 22.051 -2.656 -1.472 -0.610 C01 L5A 4 L5A C02 C5 C 0 1 Y N N 50.571 134.098 23.518 -3.441 -0.345 -0.762 C02 L5A 5 L5A C03 C6 C 0 1 Y N N 51.263 135.093 24.428 -2.862 0.858 -1.123 C03 L5A 6 L5A C04 C7 C 0 1 Y N N 52.279 136.055 23.803 -1.497 0.932 -1.331 C04 L5A 7 L5A C05 C8 C 0 1 Y N N 52.566 136.006 22.311 -0.712 -0.195 -1.179 C05 L5A 8 L5A C06 C9 C 0 1 Y N N 51.870 135.014 21.433 -1.291 -1.396 -0.813 C06 L5A 9 L5A C07 C10 C 0 1 N N N 53.540 136.920 21.598 0.775 -0.114 -1.407 C07 L5A 10 L5A C08 C11 C 0 1 N N N 56.317 138.691 22.039 3.637 -0.791 0.674 C08 L5A 11 L5A C09 C12 C 0 1 N N N 56.733 137.278 21.615 5.119 -0.865 0.413 C09 L5A 12 L5A C13 C13 C 0 1 N N N 53.284 140.620 22.069 2.407 2.232 0.957 C13 L5A 13 L5A C14 C14 C 0 1 N N N 54.661 140.546 22.050 3.503 1.640 0.036 C14 L5A 14 L5A C17 C15 C 0 1 N N N 49.564 133.117 24.059 -4.929 -0.426 -0.535 C17 L5A 15 L5A C18 C16 C 0 1 N N N 50.162 132.592 25.346 -5.232 -0.135 0.913 C18 L5A 16 L5A O15 O1 O 0 1 N N N 56.875 136.369 22.475 5.888 -1.691 1.140 O15 L5A 17 L5A O16 O2 O 0 1 N N N 56.942 137.009 20.402 5.616 -0.180 -0.450 O16 L5A 18 L5A O19 O3 O 0 1 N N N 51.112 131.760 25.289 -4.333 0.113 1.681 O19 L5A 19 L5A O20 O4 O 0 1 N N N 49.718 133.028 26.428 -6.502 -0.151 1.349 O20 L5A 20 L5A H1 H1 H 0 1 N N N 54.092 138.063 23.374 1.186 -0.473 0.684 H1 L5A 21 L5A H2 H2 H 0 1 N N N 54.892 138.965 20.507 3.243 -0.042 -1.315 H2 L5A 22 L5A H3 H3 H 0 1 N N N 52.069 138.970 23.096 0.803 2.263 -0.525 H3 L5A 23 L5A H4 H4 H 0 1 N N N 52.133 138.789 21.310 0.304 1.651 1.081 H4 L5A 24 L5A H5 H5 H 0 1 N N N 50.374 133.345 21.423 -3.109 -2.411 -0.329 H5 L5A 25 L5A H6 H6 H 0 1 N N N 51.046 135.123 25.486 -3.476 1.738 -1.242 H6 L5A 26 L5A H7 H7 H 0 1 N N N 52.794 136.772 24.426 -1.045 1.871 -1.613 H7 L5A 27 L5A H8 H8 H 0 1 N N N 52.076 134.979 20.373 -0.678 -2.277 -0.695 H8 L5A 28 L5A H9 H9 H 0 1 N N N 54.495 136.385 21.487 0.988 0.656 -2.148 H9 L5A 29 L5A H10 H10 H 0 1 N N N 53.131 137.150 20.603 1.141 -1.076 -1.767 H10 L5A 30 L5A H11 H11 H 0 1 N N N 57.037 139.407 21.617 3.464 -0.475 1.702 H11 L5A 31 L5A H12 H12 H 0 1 N N N 56.344 138.747 23.137 3.191 -1.773 0.516 H12 L5A 32 L5A H13 H13 H 0 1 N N N 52.951 141.222 22.927 2.415 3.321 0.918 H13 L5A 33 L5A H14 H14 H 0 1 N N N 52.918 141.076 21.137 2.530 1.883 1.982 H14 L5A 34 L5A H15 H15 H 0 1 N N N 55.071 140.747 23.051 4.458 1.599 0.559 H15 L5A 35 L5A H16 H16 H 0 1 N N N 55.075 141.270 21.332 3.592 2.228 -0.877 H16 L5A 36 L5A H17 H17 H 0 1 N N N 48.606 133.620 24.257 -5.433 0.305 -1.166 H17 L5A 37 L5A H18 H18 H 0 1 N N N 49.406 132.295 23.345 -5.280 -1.427 -0.785 H18 L5A 38 L5A H19 H19 H 0 1 N N N 57.137 135.563 22.045 6.834 -1.703 0.937 H19 L5A 39 L5A H20 H20 H 0 1 N N N 50.200 132.639 27.148 -6.647 0.042 2.285 H20 L5A 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 L5A O16 C09 DOUB N N 1 L5A C06 C01 DOUB Y N 2 L5A C06 C05 SING Y N 3 L5A C11 C08 SING N N 4 L5A C11 C14 SING N N 5 L5A C11 C10 SING N N 6 L5A C07 C05 SING N N 7 L5A C07 C10 SING N N 8 L5A C09 C08 SING N N 9 L5A C09 O15 SING N N 10 L5A C14 C13 SING N N 11 L5A C01 C02 SING Y N 12 L5A C13 C12 SING N N 13 L5A C12 C10 SING N N 14 L5A C05 C04 DOUB Y N 15 L5A C02 C17 SING N N 16 L5A C02 C03 DOUB Y N 17 L5A C04 C03 SING Y N 18 L5A C17 C18 SING N N 19 L5A O19 C18 DOUB N N 20 L5A C18 O20 SING N N 21 L5A C10 H1 SING N N 22 L5A C11 H2 SING N N 23 L5A C12 H3 SING N N 24 L5A C12 H4 SING N N 25 L5A C01 H5 SING N N 26 L5A C03 H6 SING N N 27 L5A C04 H7 SING N N 28 L5A C06 H8 SING N N 29 L5A C07 H9 SING N N 30 L5A C07 H10 SING N N 31 L5A C08 H11 SING N N 32 L5A C08 H12 SING N N 33 L5A C13 H13 SING N N 34 L5A C13 H14 SING N N 35 L5A C14 H15 SING N N 36 L5A C14 H16 SING N N 37 L5A C17 H17 SING N N 38 L5A C17 H18 SING N N 39 L5A O15 H19 SING N N 40 L5A O20 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 L5A SMILES ACDLabs 12.01 "C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O" L5A 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-/m0/s1" L5A InChIKey InChI 1.03 QKXFMUHRVZWRPO-KBPBESRZSA-N L5A SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2" L5A SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2" L5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)CC(=O)O" L5A 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 L5A "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid" L5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[(1~{S},2~{S})-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 L5A "Create component" 2019-02-06 RCSB L5A "Initial release" 2020-02-12 RCSB ##