data_L1Y # _chem_comp.id L1Y _chem_comp.name "4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2020-01-31 _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 276.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1Y _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 6NU6 _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 L1Y C10 C1 C 0 1 N N S 54.413 140.837 21.399 -1.304 0.523 0.563 C10 L1Y 1 L1Y C12 C2 C 0 1 N N N 53.291 141.806 22.205 -1.443 1.809 1.402 C12 L1Y 2 L1Y C14 C3 C 0 1 N N N 55.507 142.559 22.586 -3.633 1.343 0.484 C14 L1Y 3 L1Y O17 O1 O 0 1 N N N 57.681 138.809 20.152 -4.983 -0.695 -0.995 O17 L1Y 4 L1Y C01 C4 C 0 1 Y N N 52.203 135.984 22.704 2.857 -0.470 1.051 C01 L1Y 5 L1Y C02 C5 C 0 1 Y N N 52.065 136.279 24.205 3.776 -0.271 0.019 C02 L1Y 6 L1Y C03 C6 C 0 1 Y N N 52.583 137.647 24.773 3.352 0.260 -1.201 C03 L1Y 7 L1Y C04 C7 C 0 1 Y N N 53.214 138.716 23.846 2.026 0.587 -1.387 C04 L1Y 8 L1Y C05 C8 C 0 1 Y N N 53.336 138.400 22.339 1.106 0.388 -0.354 C05 L1Y 9 L1Y C06 C9 C 0 1 Y N N 52.836 137.030 21.775 1.531 -0.149 0.865 C06 L1Y 10 L1Y C07 C10 C 0 1 N N N 53.944 139.366 21.275 -0.312 0.738 -0.552 C07 L1Y 11 L1Y C08 C11 C 0 1 N N N 56.734 140.864 21.054 -3.192 -1.135 0.471 C08 L1Y 12 L1Y C09 C12 C 0 1 N N N 57.113 139.394 21.107 -4.498 -1.468 -0.203 C09 L1Y 13 L1Y C11 C13 C 0 1 N N R 55.567 141.005 22.054 -2.696 0.226 -0.021 C11 L1Y 14 L1Y C13 C14 C 0 1 N N N 53.990 142.988 22.413 -2.680 2.522 0.803 C13 L1Y 15 L1Y C18 C15 C 0 1 N N N 51.464 135.188 25.122 5.199 -0.621 0.218 C18 L1Y 16 L1Y O15 O2 O 0 1 N N N 56.820 138.767 22.158 -5.123 -2.622 0.077 O15 L1Y 17 L1Y O16 O3 O 0 1 N N N 54.028 138.880 20.217 -0.681 1.198 -1.610 O16 L1Y 18 L1Y O19 O4 O 0 1 N N N 50.917 135.502 26.224 6.086 -0.429 -0.778 O19 L1Y 19 L1Y O20 O5 O 0 1 N N N 51.577 133.974 24.795 5.569 -1.082 1.279 O20 L1Y 20 L1Y H1 H1 H 0 1 N N N 54.489 141.246 20.381 -0.981 -0.303 1.196 H1 L1Y 21 L1Y H2 H2 H 0 1 N N N 52.399 141.978 21.584 -1.614 1.565 2.450 H2 L1Y 22 L1Y H3 H3 H 0 1 N N N 52.990 141.351 23.160 -0.555 2.432 1.295 H3 L1Y 23 L1Y H4 H4 H 0 1 N N N 55.809 142.619 23.642 -4.343 1.626 -0.293 H4 L1Y 24 L1Y H5 H5 H 0 1 N N N 56.163 143.202 21.980 -4.160 1.022 1.383 H5 L1Y 25 L1Y H6 H6 H 0 1 N N N 51.856 135.043 22.303 3.186 -0.880 1.995 H6 L1Y 26 L1Y H7 H7 H 0 1 N N N 52.498 137.847 25.831 4.063 0.414 -1.999 H7 L1Y 27 L1Y H8 H8 H 0 1 N N N 53.560 139.659 24.244 1.699 0.998 -2.330 H8 L1Y 28 L1Y H9 H9 H 0 1 N N N 52.937 136.817 20.721 0.820 -0.303 1.664 H9 L1Y 29 L1Y H10 H10 H 0 1 N N N 57.583 141.494 21.357 -3.338 -1.100 1.550 H10 L1Y 30 L1Y H11 H11 H 0 1 N N N 56.412 141.145 20.040 -2.453 -1.900 0.229 H11 L1Y 31 L1Y H12 H12 H 0 1 N N N 55.702 140.329 22.911 -2.655 0.237 -1.110 H12 L1Y 32 L1Y H13 H13 H 0 1 N N N 53.876 143.659 21.549 -3.130 3.195 1.533 H13 L1Y 33 L1Y H14 H14 H 0 1 N N N 53.628 143.494 23.320 -2.414 3.060 -0.107 H14 L1Y 34 L1Y H15 H15 H 0 1 N N N 57.093 137.861 22.074 -5.958 -2.792 -0.380 H15 L1Y 35 L1Y H16 H16 H 0 1 N N N 50.650 134.713 26.681 7.004 -0.673 -0.601 H16 L1Y 36 # # 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 L1Y O17 C09 DOUB N N 1 L1Y O16 C07 DOUB N N 2 L1Y C08 C09 SING N N 3 L1Y C08 C11 SING N N 4 L1Y C09 O15 SING N N 5 L1Y C07 C10 SING N N 6 L1Y C07 C05 SING N N 7 L1Y C10 C11 SING N N 8 L1Y C10 C12 SING N N 9 L1Y C06 C05 DOUB Y N 10 L1Y C06 C01 SING Y N 11 L1Y C11 C14 SING N N 12 L1Y C12 C13 SING N N 13 L1Y C05 C04 SING Y N 14 L1Y C13 C14 SING N N 15 L1Y C01 C02 DOUB Y N 16 L1Y C04 C03 DOUB Y N 17 L1Y C02 C03 SING Y N 18 L1Y C02 C18 SING N N 19 L1Y O20 C18 DOUB N N 20 L1Y C18 O19 SING N N 21 L1Y C10 H1 SING N N 22 L1Y C12 H2 SING N N 23 L1Y C12 H3 SING N N 24 L1Y C14 H4 SING N N 25 L1Y C14 H5 SING N N 26 L1Y C01 H6 SING N N 27 L1Y C03 H7 SING N N 28 L1Y C04 H8 SING N N 29 L1Y C06 H9 SING N N 30 L1Y C08 H10 SING N N 31 L1Y C08 H11 SING N N 32 L1Y C11 H12 SING N N 33 L1Y C13 H13 SING N N 34 L1Y C13 H14 SING N N 35 L1Y O15 H15 SING N N 36 L1Y O19 H16 SING N N 37 # # 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 L1Y SMILES ACDLabs 12.01 "C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O" L1Y InChI InChI 1.03 "InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1" L1Y InChIKey InChI 1.03 AIBKYDBZFDNIIN-NEPJUHHUSA-N L1Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O" L1Y SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O" L1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O" L1Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=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 L1Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid" L1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(1~{S},2~{R})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]carbonylbenzoic 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 L1Y "Create component" 2019-01-31 RCSB L1Y "Initial release" 2020-02-05 RCSB ##