data_KUG # _chem_comp.id KUG _chem_comp.name "[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-16 _chem_comp.pdbx_modified_date 2020-01-17 _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 232.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUG _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 6NNZ _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 KUG C14 C1 C 0 1 N N N 56.093 146.795 22.820 -2.471 -1.637 -0.401 C14 KUG 1 KUG C12 C2 C 0 1 N N N 54.074 145.671 22.343 -0.167 -2.383 0.087 C12 KUG 2 KUG C13 C3 C 0 1 N N N 54.753 146.955 22.983 -1.620 -2.873 -0.044 C13 KUG 3 KUG C01 C4 C 0 1 Y N N 52.662 140.449 22.204 3.818 0.061 -1.488 C01 KUG 4 KUG C02 C5 C 0 1 Y N N 52.568 140.582 23.707 4.706 0.719 -0.655 C02 KUG 5 KUG C03 C6 C 0 1 Y N N 53.338 141.675 24.422 4.321 1.096 0.620 C03 KUG 6 KUG C04 C7 C 0 1 Y N N 54.195 142.653 23.630 3.048 0.817 1.070 C04 KUG 7 KUG C05 C8 C 0 1 Y N N 54.272 142.507 22.120 2.145 0.152 0.235 C05 KUG 8 KUG C06 C9 C 0 1 Y N N 53.516 141.403 21.411 2.539 -0.221 -1.054 C06 KUG 9 KUG C07 C10 C 0 1 N N N 55.106 143.434 21.244 0.784 -0.150 0.708 C07 KUG 10 KUG C08 C11 C 0 1 N N N 57.712 145.043 21.644 -2.005 0.843 -0.627 C08 KUG 11 KUG C09 C12 C 0 1 N N N 58.161 143.585 21.435 -3.378 1.300 -0.204 C09 KUG 12 KUG C10 C13 C 0 1 N N S 55.317 144.965 21.527 -0.186 -0.867 -0.195 C10 KUG 13 KUG C11 C14 C 0 1 N N R 56.345 145.173 22.331 -1.640 -0.439 0.123 C11 KUG 14 KUG O15 O1 O 0 1 N N N 58.100 142.748 22.378 -3.908 2.412 -0.735 O15 KUG 15 KUG O16 O2 O 0 1 N N N 55.621 142.955 20.289 0.444 0.178 1.824 O16 KUG 16 KUG O17 O3 O 0 1 N N N 58.584 143.196 20.298 -4.000 0.664 0.614 O17 KUG 17 KUG H1 H1 H 0 1 N N N 56.615 146.990 23.768 -2.605 -1.565 -1.480 H1 KUG 18 KUG H2 H2 H 0 1 N N N 56.465 147.485 22.048 -3.438 -1.682 0.101 H2 KUG 19 KUG H3 H3 H 0 1 N N N 53.261 145.953 21.658 0.201 -2.571 1.096 H3 KUG 20 KUG H4 H4 H 0 1 N N N 53.681 145.001 23.122 0.465 -2.891 -0.641 H4 KUG 21 KUG H5 H5 H 0 1 N N N 54.412 147.864 22.467 -1.957 -3.298 0.901 H5 KUG 22 KUG H6 H6 H 0 1 N N N 54.504 147.025 24.052 -1.693 -3.618 -0.836 H6 KUG 23 KUG H7 H7 H 0 1 N N N 52.115 139.668 21.697 4.125 -0.229 -2.482 H7 KUG 24 KUG H8 H8 H 0 1 N N N 51.952 139.898 24.272 5.704 0.940 -1.003 H8 KUG 25 KUG H9 H9 H 0 1 N N N 53.278 141.760 25.497 5.020 1.609 1.263 H9 KUG 26 KUG H10 H10 H 0 1 N N N 54.739 143.438 24.134 2.749 1.110 2.066 H10 KUG 27 KUG H11 H11 H 0 1 N N N 53.589 141.300 20.338 1.847 -0.734 -1.705 H11 KUG 28 KUG H12 H12 H 0 1 N N N 58.463 145.553 22.265 -2.001 0.650 -1.700 H12 KUG 29 KUG H13 H13 H 0 1 N N N 57.655 145.534 20.661 -1.276 1.620 -0.395 H13 KUG 30 KUG H14 H14 H 0 1 N N N 55.427 145.488 20.565 0.050 -0.668 -1.241 H14 KUG 31 KUG H15 H15 H 0 1 N N N 56.321 144.545 23.234 -1.779 -0.310 1.196 H15 KUG 32 KUG H16 H16 H 0 1 N N N 58.400 141.901 22.070 -4.791 2.665 -0.432 H16 KUG 33 # # 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 KUG O16 C07 DOUB N N 1 KUG O17 C09 DOUB N N 2 KUG C07 C10 SING N N 3 KUG C07 C05 SING N N 4 KUG C06 C05 DOUB Y N 5 KUG C06 C01 SING Y N 6 KUG C09 C08 SING N N 7 KUG C09 O15 SING N N 8 KUG C10 C11 SING N N 9 KUG C10 C12 SING N N 10 KUG C08 C11 SING N N 11 KUG C05 C04 SING Y N 12 KUG C01 C02 DOUB Y N 13 KUG C11 C14 SING N N 14 KUG C12 C13 SING N N 15 KUG C14 C13 SING N N 16 KUG C04 C03 DOUB Y N 17 KUG C02 C03 SING Y N 18 KUG C14 H1 SING N N 19 KUG C14 H2 SING N N 20 KUG C12 H3 SING N N 21 KUG C12 H4 SING N N 22 KUG C13 H5 SING N N 23 KUG C13 H6 SING N N 24 KUG C01 H7 SING N N 25 KUG C02 H8 SING N N 26 KUG C03 H9 SING N N 27 KUG C04 H10 SING N N 28 KUG C06 H11 SING N N 29 KUG C08 H12 SING N N 30 KUG C08 H13 SING N N 31 KUG C10 H14 SING N N 32 KUG C11 H15 SING N N 33 KUG O15 H16 SING N N 34 # # 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 KUG SMILES ACDLabs 12.01 "C2CCC(C(c1ccccc1)=O)C2CC(O)=O" KUG InChI InChI 1.03 "InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1" KUG InChIKey InChI 1.03 NMNCOSWJMSHIOO-NEPJUHHUSA-N KUG SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2" KUG SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2" KUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O" KUG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)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 KUG "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid" KUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{R},2~{S})-2-(phenylcarbonyl)cyclopentyl]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 KUG "Create component" 2019-01-16 RCSB KUG "Initial release" 2020-01-22 RCSB ##