data_87X # _chem_comp.id 87X _chem_comp.name "5-cyclohexylpentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Cyclohexane-valeric acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 184.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87X _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 5XHJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 87X C C1 C 0 1 N N N 3.423 -7.616 28.898 4.295 0.068 0.035 C 87X 1 87X O O1 O 0 1 N N N 3.704 -8.479 28.079 4.381 -1.003 0.588 O 87X 2 87X C12 C2 C 0 1 N N N 4.466 -6.581 29.260 2.944 0.609 -0.355 C12 87X 3 87X C13 C3 C 0 1 N N N 5.110 -5.976 28.001 1.858 -0.389 0.054 C13 87X 4 87X C14 C4 C 0 1 N N N 4.162 -5.107 27.165 0.486 0.161 -0.342 C14 87X 5 87X C15 C5 C 0 1 N N N 4.286 -5.398 25.666 -0.600 -0.837 0.066 C15 87X 6 87X C16 C6 C 0 1 N N N 3.445 -4.443 24.811 -1.972 -0.288 -0.330 C16 87X 7 87X C21 C7 C 0 1 N N N 3.989 -4.403 23.378 -3.046 -1.338 -0.036 C21 87X 8 87X C20 C8 C 0 1 N N N 3.139 -3.555 22.430 -4.418 -0.788 -0.431 C20 87X 9 87X C19 C9 C 0 1 N N N 1.660 -3.934 22.485 -4.711 0.480 0.372 C19 87X 10 87X C18 C10 C 0 1 N N N 1.128 -3.958 23.917 -3.637 1.530 0.078 C18 87X 11 87X C17 C11 C 0 1 N N N 1.974 -4.871 24.806 -2.265 0.980 0.474 C17 87X 12 87X O1 O2 O 0 1 N Y N 2.241 -7.514 29.525 5.404 0.779 -0.226 O1 87X 13 87X H1 H1 H 0 1 N N N 5.248 -7.058 29.869 2.773 1.559 0.151 H1 87X 14 87X H2 H2 H 0 1 N N N 3.988 -5.778 29.840 2.911 0.761 -1.434 H2 87X 15 87X H3 H3 H 0 1 N N N 5.471 -6.800 27.368 2.029 -1.339 -0.452 H3 87X 16 87X H4 H4 H 0 1 N N N 5.962 -5.354 28.314 1.891 -0.540 1.133 H4 87X 17 87X H5 H5 H 0 1 N N N 4.402 -4.048 27.342 0.315 1.111 0.164 H5 87X 18 87X H6 H6 H 0 1 N N N 3.127 -5.306 27.481 0.453 0.312 -1.421 H6 87X 19 87X H7 H7 H 0 1 N N N 3.950 -6.428 25.478 -0.429 -1.787 -0.440 H7 87X 20 87X H8 H8 H 0 1 N N N 5.341 -5.297 25.373 -0.567 -0.989 1.145 H8 87X 21 87X H9 H9 H 0 1 N N N 3.515 -3.433 25.241 -1.976 -0.053 -1.394 H9 87X 22 87X H10 H10 H 0 1 N N N 4.024 -5.431 22.989 -2.837 -2.241 -0.608 H10 87X 23 87X H11 H11 H 0 1 N N N 5.006 -3.985 23.403 -3.042 -1.573 1.029 H11 87X 24 87X H12 H12 H 0 1 N N N 3.504 -3.699 21.402 -4.422 -0.553 -1.496 H12 87X 25 87X H13 H13 H 0 1 N N N 3.244 -2.497 22.711 -5.182 -1.536 -0.222 H13 87X 26 87X H14 H14 H 0 1 N N N 1.083 -3.199 21.904 -5.688 0.871 0.090 H14 87X 27 87X H15 H15 H 0 1 N N N 1.533 -4.933 22.042 -4.707 0.245 1.437 H15 87X 28 87X H16 H16 H 0 1 N N N 1.152 -2.937 24.326 -3.641 1.765 -0.986 H16 87X 29 87X H17 H17 H 0 1 N N N 0.091 -4.326 23.909 -3.846 2.433 0.651 H17 87X 30 87X H18 H18 H 0 1 N N N 1.586 -4.828 25.834 -2.261 0.745 1.538 H18 87X 31 87X H19 H19 H 0 1 N N N 1.903 -5.902 24.430 -1.500 1.728 0.264 H19 87X 32 87X H20 H20 H 0 1 N N N 1.666 -8.212 29.233 6.247 0.391 0.043 H20 87X 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 87X C20 C19 SING N N 1 87X C20 C21 SING N N 2 87X C19 C18 SING N N 3 87X C21 C16 SING N N 4 87X C18 C17 SING N N 5 87X C17 C16 SING N N 6 87X C16 C15 SING N N 7 87X C15 C14 SING N N 8 87X C14 C13 SING N N 9 87X C13 C12 SING N N 10 87X O C DOUB N N 11 87X C C12 SING N N 12 87X C O1 SING N N 13 87X C12 H1 SING N N 14 87X C12 H2 SING N N 15 87X C13 H3 SING N N 16 87X C13 H4 SING N N 17 87X C14 H5 SING N N 18 87X C14 H6 SING N N 19 87X C15 H7 SING N N 20 87X C15 H8 SING N N 21 87X C16 H9 SING N N 22 87X C21 H10 SING N N 23 87X C21 H11 SING N N 24 87X C20 H12 SING N N 25 87X C20 H13 SING N N 26 87X C19 H14 SING N N 27 87X C19 H15 SING N N 28 87X C18 H16 SING N N 29 87X C18 H17 SING N N 30 87X C17 H18 SING N N 31 87X C17 H19 SING N N 32 87X O1 H20 SING N N 33 # # 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 87X InChI InChI 1.03 "InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)" 87X InChIKey InChI 1.03 YMUHUYBRWUUAJF-UHFFFAOYSA-N 87X SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCC1CCCCC1" 87X SMILES CACTVS 3.385 "OC(=O)CCCCC1CCCCC1" 87X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCCCC(=O)O" 87X SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id 87X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-cyclohexylpentanoic 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 87X "Create component" 2017-05-16 PDBJ 87X "Initial release" 2017-12-06 RCSB 87X "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 87X _pdbx_chem_comp_synonyms.name "Cyclohexane-valeric acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##