data_5VO # _chem_comp.id 5VO _chem_comp.name "6-oxidanylidene-6-phenyl-hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-Benzoylpentanoic Acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 206.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VO _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 5F6R _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 5VO C21 C1 C 0 1 N N N 11.744 -4.331 21.355 -4.881 -0.282 0.002 C21 5VO 1 5VO O2 O1 O 0 1 N N N 10.818 -4.783 20.710 -4.737 -1.481 -0.001 O2 5VO 2 5VO C22 C2 C 0 1 N N N 11.618 -2.951 21.940 -3.676 0.623 -0.000 C22 5VO 3 5VO C23 C3 C 0 1 N N N 10.594 -3.107 23.058 -2.402 -0.225 0.001 C23 5VO 4 5VO C24 C4 C 0 1 N N N 10.490 -1.903 23.988 -1.178 0.693 -0.001 C24 5VO 5 5VO C25 C5 C 0 1 N N N 11.848 -1.456 24.523 0.095 -0.155 0.001 C25 5VO 6 5VO C26 C6 C 0 1 N N N 11.963 -1.777 25.999 1.301 0.749 -0.001 C26 5VO 7 5VO O3 O2 O 0 1 N N N 11.307 -2.684 26.482 1.156 1.953 -0.003 O3 5VO 8 5VO C27 C7 C 0 1 Y N N 12.886 -0.981 26.873 2.654 0.171 0.000 C27 5VO 9 5VO C28 C8 C 0 1 Y N N 13.896 -0.221 26.299 2.826 -1.217 -0.003 C28 5VO 10 5VO C29 C9 C 0 1 Y N N 14.750 0.521 27.109 4.097 -1.750 -0.002 C29 5VO 11 5VO C30 C10 C 0 1 Y N N 14.598 0.509 28.489 5.202 -0.916 0.002 C30 5VO 12 5VO C31 C11 C 0 1 Y N N 13.585 -0.250 29.062 5.040 0.458 0.005 C31 5VO 13 5VO C32 C12 C 0 1 Y N N 12.731 -0.996 28.256 3.776 1.007 -0.002 C32 5VO 14 5VO OXT O3 O 0 1 N N N 12.826 -5.077 21.567 -6.116 0.245 0.001 OXT 5VO 15 5VO H1 H1 H 0 1 N N N 12.583 -2.608 22.341 -3.694 1.250 -0.891 H1 5VO 16 5VO H2 H2 H 0 1 N N N 11.262 -2.238 21.182 -3.693 1.253 0.889 H2 5VO 17 5VO H3 H3 H 0 1 N N N 9.608 -3.275 22.601 -2.384 -0.853 0.893 H3 5VO 18 5VO H4 H4 H 0 1 N N N 10.873 -3.984 23.660 -2.385 -0.856 -0.887 H4 5VO 19 5VO H5 H5 H 0 1 N N N 10.037 -1.068 23.434 -1.196 1.320 -0.892 H5 5VO 20 5VO H6 H6 H 0 1 N N N 9.846 -2.170 24.839 -1.196 1.324 0.888 H6 5VO 21 5VO H7 H7 H 0 1 N N N 12.645 -1.980 23.975 0.113 -0.782 0.892 H7 5VO 22 5VO H8 H8 H 0 1 N N N 11.956 -0.371 24.378 0.113 -0.786 -0.888 H8 5VO 23 5VO H9 H9 H 0 1 N N N 14.019 -0.206 25.226 1.965 -1.868 -0.006 H9 5VO 24 5VO H10 H10 H 0 1 N N N 15.536 1.110 26.661 4.231 -2.822 -0.005 H10 5VO 25 5VO H11 H11 H 0 1 N N N 15.263 1.086 29.114 6.195 -1.341 0.004 H11 5VO 26 5VO H12 H12 H 0 1 N N N 13.460 -0.261 30.135 5.907 1.102 0.009 H12 5VO 27 5VO H13 H13 H 0 1 N N N 11.947 -1.588 28.704 3.651 2.080 -0.004 H13 5VO 28 5VO H14 H14 H 0 1 N N N 12.713 -5.924 21.152 -6.858 -0.374 0.002 H14 5VO 29 # # 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 5VO O2 C21 DOUB N N 1 5VO C21 OXT SING N N 2 5VO C21 C22 SING N N 3 5VO C22 C23 SING N N 4 5VO C23 C24 SING N N 5 5VO C24 C25 SING N N 6 5VO C25 C26 SING N N 7 5VO C26 O3 DOUB N N 8 5VO C26 C27 SING N N 9 5VO C28 C27 DOUB Y N 10 5VO C28 C29 SING Y N 11 5VO C27 C32 SING Y N 12 5VO C29 C30 DOUB Y N 13 5VO C32 C31 DOUB Y N 14 5VO C30 C31 SING Y N 15 5VO C22 H1 SING N N 16 5VO C22 H2 SING N N 17 5VO C23 H3 SING N N 18 5VO C23 H4 SING N N 19 5VO C24 H5 SING N N 20 5VO C24 H6 SING N N 21 5VO C25 H7 SING N N 22 5VO C25 H8 SING N N 23 5VO C28 H9 SING N N 24 5VO C29 H10 SING N N 25 5VO C30 H11 SING N N 26 5VO C31 H12 SING N N 27 5VO C32 H13 SING N N 28 5VO OXT H14 SING N N 29 # # 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 5VO InChI InChI 1.03 "InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)" 5VO InChIKey InChI 1.03 AIEMSTCGCMIJTI-UHFFFAOYSA-N 5VO SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCC(=O)c1ccccc1" 5VO SMILES CACTVS 3.385 "OC(=O)CCCCC(=O)c1ccccc1" 5VO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(=O)CCCCC(=O)O" 5VO SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(=O)CCCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id 5VO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "6-oxidanylidene-6-phenyl-hexanoic 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 5VO "Create component" 2015-12-10 RCSB 5VO "Initial release" 2015-12-23 RCSB 5VO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5VO _pdbx_chem_comp_synonyms.name "5-Benzoylpentanoic Acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##