data_KSP # _chem_comp.id KSP _chem_comp.name "[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2020-01-10 _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 248.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSP _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 6NLZ _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 KSP C01 C1 C 0 1 Y N N 51.599 136.310 22.365 4.297 -0.610 -0.579 C01 KSP 1 KSP C02 C2 C 0 1 Y N N 51.685 136.323 23.749 4.517 -1.128 0.681 C02 KSP 2 KSP C03 C3 C 0 1 Y N N 52.359 137.348 24.404 3.499 -1.144 1.622 C03 KSP 3 KSP C04 C4 C 0 1 Y N N 52.953 138.382 23.693 2.256 -0.641 1.310 C04 KSP 4 KSP C05 C5 C 0 1 Y N N 52.864 138.377 22.305 2.017 -0.112 0.036 C05 KSP 5 KSP C06 C6 C 0 1 Y N N 52.203 137.343 21.671 3.054 -0.094 -0.912 C06 KSP 6 KSP C11 C7 C 0 1 N N S 53.929 140.878 21.582 -0.412 0.408 0.717 C11 KSP 7 KSP C12 C8 C 0 1 N N R 55.238 141.056 22.295 -1.776 0.287 0.015 C12 KSP 8 KSP C13 C9 C 0 1 N N N 52.910 141.718 22.347 -0.434 1.740 1.495 C13 KSP 9 KSP C14 C10 C 0 1 N N N 53.761 143.019 22.614 -1.495 2.594 0.758 C14 KSP 10 KSP C15 C11 C 0 1 N N N 55.287 142.566 22.576 -2.579 1.550 0.391 C15 KSP 11 KSP C07 C12 C 0 1 N N N 53.464 139.412 21.328 0.695 0.426 -0.305 C07 KSP 12 KSP C08 C13 C 0 1 N N N 56.460 140.658 21.443 -2.508 -0.964 0.505 C08 KSP 13 KSP C09 C14 C 0 1 N N N 56.661 139.133 21.399 -3.784 -1.138 -0.278 C09 KSP 14 KSP O10 O1 O 0 1 N N N 52.142 137.367 20.269 2.837 0.417 -2.149 O10 KSP 15 KSP O16 O2 O 0 1 N N N 56.735 138.452 22.453 -4.594 -2.176 -0.018 O16 KSP 16 KSP O17 O3 O 0 1 N N N 53.564 139.034 20.217 0.493 0.884 -1.410 O17 KSP 17 KSP O18 O4 O 0 1 N N N 56.735 138.578 20.288 -4.078 -0.342 -1.138 O18 KSP 18 KSP H1 H1 H 0 1 N N N 51.078 135.519 21.846 5.096 -0.602 -1.306 H1 KSP 19 KSP H2 H2 H 0 1 N N N 51.225 135.532 24.322 5.489 -1.525 0.936 H2 KSP 20 KSP H3 H3 H 0 1 N N N 52.421 137.340 25.482 3.682 -1.553 2.605 H3 KSP 21 KSP H4 H4 H 0 1 N N N 53.474 139.175 24.208 1.466 -0.656 2.046 H4 KSP 22 KSP H5 H5 H 0 1 N N N 54.039 141.342 20.591 -0.271 -0.424 1.406 H5 KSP 23 KSP H6 H6 H 0 1 N N N 55.241 140.496 23.242 -1.637 0.241 -1.065 H6 KSP 24 KSP H7 H7 H 0 1 N N N 52.020 141.932 21.738 -0.731 1.573 2.530 H7 KSP 25 KSP H8 H8 H 0 1 N N N 52.604 141.232 23.285 0.542 2.224 1.451 H8 KSP 26 KSP H9 H9 H 0 1 N N N 53.566 143.769 21.833 -1.903 3.358 1.419 H9 KSP 27 KSP H10 H10 H 0 1 N N N 53.513 143.442 23.599 -1.072 3.046 -0.139 H10 KSP 28 KSP H11 H11 H 0 1 N N N 55.775 142.765 23.541 -3.169 1.894 -0.458 H11 KSP 29 KSP H12 H12 H 0 1 N N N 55.828 143.092 21.776 -3.223 1.351 1.248 H12 KSP 30 KSP H13 H13 H 0 1 N N N 57.359 141.122 21.874 -1.871 -1.837 0.360 H13 KSP 31 KSP H14 H14 H 0 1 N N N 56.313 141.026 20.417 -2.742 -0.857 1.564 H14 KSP 32 KSP H15 H15 H 0 1 N N N 52.710 138.053 19.939 3.022 1.363 -2.222 H15 KSP 33 KSP H16 H16 H 0 1 N N N 56.846 137.535 22.231 -5.402 -2.246 -0.546 H16 KSP 34 # # 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 KSP O17 C07 DOUB N N 1 KSP O10 C06 SING N N 2 KSP O18 C09 DOUB N N 3 KSP C07 C11 SING N N 4 KSP C07 C05 SING N N 5 KSP C09 C08 SING N N 6 KSP C09 O16 SING N N 7 KSP C08 C12 SING N N 8 KSP C11 C12 SING N N 9 KSP C11 C13 SING N N 10 KSP C06 C05 DOUB Y N 11 KSP C06 C01 SING Y N 12 KSP C12 C15 SING N N 13 KSP C05 C04 SING Y N 14 KSP C13 C14 SING N N 15 KSP C01 C02 DOUB Y N 16 KSP C15 C14 SING N N 17 KSP C04 C03 DOUB Y N 18 KSP C02 C03 SING Y N 19 KSP C01 H1 SING N N 20 KSP C02 H2 SING N N 21 KSP C03 H3 SING N N 22 KSP C04 H4 SING N N 23 KSP C11 H5 SING N N 24 KSP C12 H6 SING N N 25 KSP C13 H7 SING N N 26 KSP C13 H8 SING N N 27 KSP C14 H9 SING N N 28 KSP C14 H10 SING N N 29 KSP C15 H11 SING N N 30 KSP C15 H12 SING N N 31 KSP C08 H13 SING N N 32 KSP C08 H14 SING N N 33 KSP O10 H15 SING N N 34 KSP O16 H16 SING N N 35 # # 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 KSP SMILES ACDLabs 12.01 "c1cccc(c1O)C(C2C(CCC2)CC(O)=O)=O" KSP InChI InChI 1.03 "InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m1/s1" KSP InChIKey InChI 1.03 LULBZYDRYZGRST-ZJUUUORDSA-N KSP SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2O" KSP SMILES CACTVS 3.385 "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O" KSP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O)O" KSP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C2CCCC2CC(=O)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 KSP "SYSTEMATIC NAME" ACDLabs 12.01 "[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid" KSP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{R},2~{S})-2-(2-hydroxyphenyl)carbonylcyclopentyl]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 KSP "Create component" 2019-01-11 RCSB KSP "Initial release" 2020-01-15 RCSB ##