data_5PV # _chem_comp.id 5PV _chem_comp.name "5-PHENYLVALERIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 178.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AY9 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 5PV C1 C1 C 0 1 Y N N N N N 99.542 43.691 11.523 0.003 0.442 -2.111 C1 5PV 1 5PV C2 C2 C 0 1 Y N N N N N 99.597 42.301 11.608 -1.195 0.193 -2.752 C2 5PV 2 5PV C3 C3 C 0 1 Y N N N N N 98.830 41.612 12.557 -1.199 -0.322 -4.034 C3 5PV 3 5PV C4 C4 C 0 1 Y N N N N N 97.998 42.321 13.429 -0.004 -0.589 -4.676 C4 5PV 4 5PV C5 C5 C 0 1 Y N N N N N 97.940 43.711 13.350 1.194 -0.339 -4.035 C5 5PV 5 5PV C6 C6 C 0 1 Y N N N N N 98.713 44.388 12.401 1.198 0.181 -2.754 C6 5PV 6 5PV C7 C7 C 0 1 N N N N N N 100.329 44.418 10.476 0.007 1.005 -0.713 C7 5PV 7 5PV C8 C8 C 0 1 N N N N N N 101.331 45.406 11.028 -0.001 -0.141 0.298 C8 5PV 8 5PV C9 C9 C 0 1 N N N N N N 102.572 44.713 11.581 0.003 0.429 1.717 C9 5PV 9 5PV C10 C10 C 0 1 N N N N N N 103.592 45.727 12.093 -0.005 -0.718 2.729 C10 5PV 10 5PV C11 C11 C 0 1 N N N Y N Y 102.955 46.753 13.030 -0.001 -0.155 4.127 C11 5PV 11 5PV O1 O1 O 0 1 N Y N Y N Y 102.913 46.509 14.250 -0.007 -0.982 5.184 O1 5PV 12 5PV O2 O2 O 0 1 N N N Y N Y 102.476 47.799 12.549 0.007 1.041 4.297 O2 5PV 13 5PV H2 H2 H 0 1 N N N N N N 100.252 41.742 10.919 -2.129 0.401 -2.251 H2 5PV 14 5PV H3 H3 H 0 1 N N N N N N 98.881 40.511 12.617 -2.136 -0.518 -4.535 H3 5PV 15 5PV H4 H4 H 0 1 N N N N N N 97.389 41.785 14.176 -0.007 -0.993 -5.677 H4 5PV 16 5PV H5 H5 H 0 1 N N N N N N 97.284 44.273 14.036 2.128 -0.547 -4.536 H5 5PV 17 5PV H6 H6 H 0 1 N N N N N N 98.668 45.488 12.344 2.135 0.376 -2.253 H6 5PV 18 5PV H71 1H7 H 0 1 N N N N N N 100.831 43.694 9.792 -0.878 1.624 -0.568 H71 5PV 19 5PV H72 2H7 H 0 1 N N N N N N 99.645 44.919 9.752 0.901 1.611 -0.568 H72 5PV 20 5PV H81 1H8 H 0 1 N N N N N N 101.602 46.174 10.267 0.884 -0.760 0.153 H81 5PV 21 5PV H82 2H8 H 0 1 N N N N N N 100.864 46.071 11.792 -0.895 -0.747 0.153 H82 5PV 22 5PV H91 1H9 H 0 1 N N N N N N 102.308 43.966 12.365 -0.882 1.048 1.863 H91 5PV 23 5PV H92 2H9 H 0 1 N N N N N N 103.023 44.021 10.831 0.897 1.035 1.863 H92 5PV 24 5PV H101 1H10 H 0 0 N N N N N N 104.459 45.220 12.576 0.880 -1.337 2.584 H101 5PV 25 5PV H102 2H10 H 0 0 N N N N N N 104.126 46.224 11.250 -0.899 -1.323 2.584 H102 5PV 26 5PV HO1 HO1 H 0 1 N Y N Y N Y 102.517 47.146 14.832 -0.004 -0.621 6.081 HO1 5PV 27 # 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 5PV C1 C2 DOUB Y N 1 5PV C1 C6 SING Y N 2 5PV C1 C7 SING N N 3 5PV C2 C3 SING Y N 4 5PV C2 H2 SING N N 5 5PV C3 C4 DOUB Y N 6 5PV C3 H3 SING N N 7 5PV C4 C5 SING Y N 8 5PV C4 H4 SING N N 9 5PV C5 C6 DOUB Y N 10 5PV C5 H5 SING N N 11 5PV C6 H6 SING N N 12 5PV C7 C8 SING N N 13 5PV C7 H71 SING N N 14 5PV C7 H72 SING N N 15 5PV C8 C9 SING N N 16 5PV C8 H81 SING N N 17 5PV C8 H82 SING N N 18 5PV C9 C10 SING N N 19 5PV C9 H91 SING N N 20 5PV C9 H92 SING N N 21 5PV C10 C11 SING N N 22 5PV C10 H101 SING N N 23 5PV C10 H102 SING N N 24 5PV C11 O1 SING N N 25 5PV C11 O2 DOUB N N 26 5PV O1 HO1 SING N N 27 # 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 5PV SMILES ACDLabs 10.04 "O=C(O)CCCCc1ccccc1" 5PV SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCc1ccccc1" 5PV SMILES CACTVS 3.341 "OC(=O)CCCCc1ccccc1" 5PV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCC(=O)O" 5PV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCCC(=O)O" 5PV InChI InChI 1.03 "InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)" 5PV InChIKey InChI 1.03 BYHDDXPKOZIZRV-UHFFFAOYSA-N # 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 5PV "SYSTEMATIC NAME" ACDLabs 10.04 "5-phenylpentanoic acid" 5PV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-phenylpentanoic 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 5PV "Create component" 1999-07-08 RCSB 5PV "Modify descriptor" 2011-06-04 RCSB 5PV "Modify backbone" 2023-11-03 PDBE #