data_L67 # _chem_comp.id L67 _chem_comp.name "{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 O5" _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 290.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L67 _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 6NVC _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 L67 C13 C1 C 0 1 N N N 1.381 -35.187 22.056 1.860 2.221 0.861 C13 L67 1 L67 C15 C2 C 0 1 N N N -0.868 -36.415 21.861 4.038 1.127 0.766 C15 L67 2 L67 C17 C3 C 0 1 N N N -2.353 -33.302 20.331 4.541 -1.750 0.008 C17 L67 3 L67 C01 C4 C 0 1 Y N N 2.438 -31.402 20.974 -1.641 0.587 -1.578 C01 L67 4 L67 C02 C5 C 0 1 Y N N 3.272 -30.405 21.451 -3.000 0.541 -1.347 C02 L67 5 L67 C03 C6 C 0 1 Y N N 3.308 -30.129 22.800 -3.486 0.553 -0.052 C03 L67 6 L67 C04 C7 C 0 1 Y N N 2.482 -30.838 23.713 -2.615 0.613 1.022 C04 L67 7 L67 C05 C8 C 0 1 Y N N 1.648 -31.817 23.222 -1.253 0.658 0.808 C05 L67 8 L67 C06 C9 C 0 1 Y N N 1.636 -32.089 21.834 -0.754 0.646 -0.498 C06 L67 9 L67 C07 C10 C 0 1 N N N 4.289 -29.000 23.233 -4.973 0.503 0.191 C07 L67 10 L67 C08 C11 C 0 1 N N N 3.915 -28.445 24.585 -5.415 -0.933 0.306 C08 L67 11 L67 C09 C12 C 0 1 N N N 0.753 -33.168 21.182 0.698 0.695 -0.735 C09 L67 12 L67 C11 C13 C 0 1 N N R 0.307 -34.373 21.948 1.650 0.758 0.431 C11 L67 13 L67 C12 C14 C 0 1 N N S -0.850 -35.330 21.122 3.034 0.219 0.014 C12 L67 14 L67 C14 C15 C 0 1 N N N 0.724 -36.632 22.183 3.364 2.519 0.689 C14 L67 15 L67 C16 C16 C 0 1 N N N -2.293 -34.671 21.024 3.195 -1.237 0.454 C16 L67 16 L67 O10 O1 O 0 1 N N N 0.464 -33.042 19.989 1.128 0.683 -1.869 O10 L67 17 L67 O18 O2 O 0 1 N N N 4.134 -29.124 25.631 -4.606 -1.824 0.202 O18 L67 18 L67 O19 O3 O 0 1 N N N 3.405 -27.311 24.654 -6.707 -1.222 0.525 O19 L67 19 L67 O20 O4 O 0 1 N N N -2.297 -32.223 20.999 5.293 -1.025 -0.598 O20 L67 20 L67 O21 O5 O 0 1 N N N -2.442 -33.201 19.095 4.903 -3.012 0.286 O21 L67 21 L67 H1 H1 H 0 1 N N N 2.019 -35.120 21.163 1.273 2.885 0.226 H1 L67 22 L67 H2 H2 H 0 1 N N N 1.974 -34.942 22.950 1.570 2.349 1.904 H2 L67 23 L67 H3 H3 H 0 1 N N N -1.445 -36.260 22.784 4.147 0.807 1.802 H3 L67 24 L67 H4 H4 H 0 1 N N N -1.284 -37.269 21.307 5.003 1.137 0.260 H4 L67 25 L67 H5 H5 H 0 1 N N N 2.423 -31.635 19.920 -1.263 0.572 -2.589 H5 L67 26 L67 H6 H6 H 0 1 N N N 3.893 -29.845 20.767 -3.686 0.495 -2.180 H6 L67 27 L67 H7 H7 H 0 1 N N N 2.508 -30.614 24.769 -3.002 0.623 2.030 H7 L67 28 L67 H8 H8 H 0 1 N N N 1.008 -32.373 23.891 -0.575 0.705 1.647 H8 L67 29 L67 H9 H9 H 0 1 N N N 5.309 -29.409 23.282 -5.208 1.031 1.116 H9 L67 30 L67 H10 H10 H 0 1 N N N 4.255 -28.190 22.490 -5.493 0.978 -0.641 H10 L67 31 L67 H11 H11 H 0 1 N N N -0.119 -34.084 22.920 1.258 0.177 1.265 H11 L67 32 L67 H13 H13 H 0 1 N N N -0.469 -35.506 20.105 3.171 0.309 -1.064 H13 L67 33 L67 H15 H15 H 0 1 N N N 1.173 -37.324 21.456 3.553 2.982 -0.279 H15 L67 34 L67 H16 H16 H 0 1 N N N 0.861 -37.029 23.200 3.720 3.160 1.496 H16 L67 35 L67 H17 H17 H 0 1 N N N -2.679 -34.550 22.047 2.409 -1.843 0.003 H17 L67 36 L67 H18 H18 H 0 1 N N N -2.943 -35.361 20.466 3.124 -1.299 1.539 H18 L67 37 L67 H19 H19 H 0 1 N N N 3.236 -27.094 25.563 -6.943 -2.158 0.591 H19 L67 38 L67 H20 H20 H 0 1 N N N -2.453 -32.283 18.852 5.776 -3.296 -0.020 H20 L67 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 L67 C13 C11 SING N N 1 L67 C13 C14 SING N N 2 L67 C15 C12 SING N N 3 L67 C15 C14 SING N N 4 L67 C17 C16 SING N N 5 L67 C17 O20 DOUB N N 6 L67 C17 O21 SING N N 7 L67 C01 C02 DOUB Y N 8 L67 C01 C06 SING Y N 9 L67 C02 C03 SING Y N 10 L67 C03 C04 DOUB Y N 11 L67 C03 C07 SING N N 12 L67 C04 C05 SING Y N 13 L67 C05 C06 DOUB Y N 14 L67 C06 C09 SING N N 15 L67 C07 C08 SING N N 16 L67 C08 O18 DOUB N N 17 L67 C08 O19 SING N N 18 L67 C09 C11 SING N N 19 L67 C09 O10 DOUB N N 20 L67 C12 C16 SING N N 21 L67 C13 H1 SING N N 22 L67 C13 H2 SING N N 23 L67 C15 H3 SING N N 24 L67 C15 H4 SING N N 25 L67 C01 H5 SING N N 26 L67 C02 H6 SING N N 27 L67 C04 H7 SING N N 28 L67 C05 H8 SING N N 29 L67 C07 H9 SING N N 30 L67 C07 H10 SING N N 31 L67 C11 H11 SING N N 32 L67 C12 H13 SING N N 33 L67 C14 H15 SING N N 34 L67 C14 H16 SING N N 35 L67 C16 H17 SING N N 36 L67 C16 H18 SING N N 37 L67 O19 H19 SING N N 38 L67 O21 H20 SING N N 39 L67 C12 C11 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 L67 SMILES ACDLabs 12.01 "C2C(C(c1ccc(cc1)CC(=O)O)=O)C(CC2)CC(=O)O" L67 InChI InChI 1.03 "InChI=1S/C16H18O5/c17-14(18)8-10-4-6-11(7-5-10)16(21)13-3-1-2-12(13)9-15(19)20/h4-7,12-13H,1-3,8-9H2,(H,17,18)(H,19,20)" L67 InChIKey InChI 1.03 MDWWEFDMQKFGKX-UHFFFAOYSA-N L67 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(CC(O)=O)cc2" L67 SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(CC(O)=O)cc2" L67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)O" L67 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=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 L67 "SYSTEMATIC NAME" ACDLabs 12.01 "{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid" L67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[2-(2-hydroxy-2-oxoethyl)cyclopentyl]carbonylphenyl]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 L67 "Create component" 2019-02-06 RCSB L67 "Initial release" 2020-02-12 RCSB ##