data_L1V # _chem_comp.id L1V _chem_comp.name "4-[(1R,2S)-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 L1V _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 L1V C14 C1 C 0 1 N N N 53.793 142.880 22.425 2.747 2.724 0.120 C14 L1V 1 L1V C11 C2 C 0 1 N N R 54.508 140.545 22.282 1.286 0.738 0.286 C11 L1V 2 L1V C12 C3 C 0 1 N N S 55.380 141.181 21.486 2.733 0.311 -0.062 C12 L1V 3 L1V C01 C4 C 0 1 Y N N 52.873 136.946 21.961 -1.967 -0.276 -1.526 C01 L1V 4 L1V C02 C5 C 0 1 Y N N 52.273 135.979 22.769 -3.305 -0.453 -1.249 C02 L1V 5 L1V C03 C6 C 0 1 Y N N 52.055 136.232 24.112 -3.785 -0.236 0.044 C03 L1V 6 L1V C04 C7 C 0 1 Y N N 52.441 137.448 24.681 -2.910 0.160 1.057 C04 L1V 7 L1V C05 C8 C 0 1 Y N N 53.030 138.417 23.883 -1.572 0.337 0.782 C05 L1V 8 L1V C07 C9 C 0 1 N N N 51.443 135.163 25.008 -5.222 -0.426 0.340 C07 L1V 9 L1V O08 O1 O 0 1 N N N 50.890 135.504 26.090 -5.686 -0.217 1.588 O08 L1V 10 L1V C09 C10 C 0 1 N N N 53.907 139.267 21.626 0.341 0.311 -0.808 C09 L1V 11 L1V C16 C11 C 0 1 N N N 56.854 140.732 21.769 3.097 -0.988 0.659 C16 L1V 12 L1V O19 O2 O 0 1 N N N 57.060 139.292 19.880 5.138 -0.719 -0.487 O19 L1V 13 L1V O20 O3 O 0 1 N N N 51.565 133.945 24.699 -5.984 -0.770 -0.541 O20 L1V 14 L1V C06 C12 C 0 1 Y N N 53.241 138.149 22.525 -1.090 0.121 -0.512 C06 L1V 15 L1V C13 C13 C 0 1 N N N 53.238 141.633 22.378 1.299 2.273 0.402 C13 L1V 16 L1V C15 C14 C 0 1 N N N 55.261 142.753 21.892 3.607 1.481 0.454 C15 L1V 17 L1V C17 C15 C 0 1 N N N 57.051 139.383 21.121 4.498 -1.397 0.281 C17 L1V 18 L1V O10 O4 O 0 1 N N N 53.910 139.106 20.480 0.759 0.123 -1.930 O10 L1V 19 L1V O18 O5 O 0 1 N N N 57.172 138.360 21.842 5.033 -2.515 0.797 O18 L1V 20 L1V H1 H1 H 0 1 N N N 53.799 143.251 23.460 2.863 2.998 -0.929 H1 L1V 21 L1V H2 H2 H 0 1 N N N 53.220 143.572 21.790 3.018 3.560 0.764 H2 L1V 22 L1V H3 H3 H 0 1 N N N 54.884 140.330 23.293 0.984 0.294 1.235 H3 L1V 23 L1V H4 H4 H 0 1 N N N 55.155 141.069 20.415 2.849 0.194 -1.139 H4 L1V 24 L1V H5 H5 H 0 1 N N N 53.046 136.755 20.912 -1.595 -0.447 -2.525 H5 L1V 25 L1V H6 H6 H 0 1 N N N 51.978 135.031 22.345 -3.983 -0.759 -2.032 H6 L1V 26 L1V H7 H7 H 0 1 N N N 52.282 137.632 25.733 -3.283 0.328 2.057 H7 L1V 27 L1V H8 H8 H 0 1 N N N 53.323 139.368 24.304 -0.895 0.644 1.566 H8 L1V 28 L1V H9 H9 H 0 1 N N N 50.617 134.728 26.565 -6.632 -0.354 1.733 H9 L1V 29 L1V H10 H10 H 0 1 N N N 57.021 140.656 22.853 3.043 -0.834 1.737 H10 L1V 30 L1V H11 H11 H 0 1 N N N 57.557 141.461 21.340 2.399 -1.773 0.369 H11 L1V 31 L1V H12 H12 H 0 1 N N N 52.591 141.539 21.494 1.003 2.573 1.407 H12 L1V 32 L1V H13 H13 H 0 1 N N N 52.647 141.447 23.287 0.622 2.708 -0.333 H13 L1V 33 L1V H14 H14 H 0 1 N N N 55.988 143.013 22.675 4.559 1.515 -0.076 H14 L1V 34 L1V H15 H15 H 0 1 N N N 55.419 143.399 21.016 3.766 1.399 1.530 H15 L1V 35 L1V H16 H16 H 0 1 N N N 57.261 137.592 21.290 5.934 -2.736 0.524 H16 L1V 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 L1V O19 C17 DOUB N N 1 L1V O10 C09 DOUB N N 2 L1V C17 C16 SING N N 3 L1V C17 O18 SING N N 4 L1V C12 C16 SING N N 5 L1V C12 C15 SING N N 6 L1V C12 C11 SING N N 7 L1V C09 C11 SING N N 8 L1V C09 C06 SING N N 9 L1V C15 C14 SING N N 10 L1V C01 C06 DOUB Y N 11 L1V C01 C02 SING Y N 12 L1V C11 C13 SING N N 13 L1V C13 C14 SING N N 14 L1V C06 C05 SING Y N 15 L1V C02 C03 DOUB Y N 16 L1V C05 C04 DOUB Y N 17 L1V C03 C04 SING Y N 18 L1V C03 C07 SING N N 19 L1V O20 C07 DOUB N N 20 L1V C07 O08 SING N N 21 L1V C14 H1 SING N N 22 L1V C14 H2 SING N N 23 L1V C11 H3 SING N N 24 L1V C12 H4 SING N N 25 L1V C01 H5 SING N N 26 L1V C02 H6 SING N N 27 L1V C04 H7 SING N N 28 L1V C05 H8 SING N N 29 L1V O08 H9 SING N N 30 L1V C16 H10 SING N N 31 L1V C16 H11 SING N N 32 L1V C13 H12 SING N N 33 L1V C13 H13 SING N N 34 L1V C15 H14 SING N N 35 L1V C15 H15 SING N N 36 L1V O18 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 L1V SMILES ACDLabs 12.01 "C1CC(C(CC(=O)O)C1)C(c2ccc(cc2)C(O)=O)=O" L1V 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+/m0/s1" L1V InChIKey InChI 1.03 AIBKYDBZFDNIIN-NWDGAFQWSA-N L1V SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)C(O)=O" L1V SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O" L1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)[C@@H]2CCC[C@H]2CC(=O)O)C(=O)O" L1V 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 L1V "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1R,2S)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid" L1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(1~{R},2~{S})-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 L1V "Create component" 2019-01-31 RCSB L1V "Initial release" 2020-02-05 RCSB ##