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                    2008-10-14 
_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.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 99.542  43.691 11.523 0.003  0.442  -2.111 C1   5PV 1  
5PV C2   C2   C 0 1 Y 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 98.830  41.612 12.557 -1.199 -0.322 -4.034 C3   5PV 3  
5PV C4   C4   C 0 1 Y 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 97.940  43.711 13.350 1.194  -0.339 -4.035 C5   5PV 5  
5PV C6   C6   C 0 1 Y 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 100.329 44.418 10.476 0.007  1.005  -0.713 C7   5PV 7  
5PV C8   C8   C 0 1 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 102.572 44.713 11.581 0.003  0.429  1.717  C9   5PV 9  
5PV C10  C10  C 0 1 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 102.955 46.753 13.030 -0.001 -0.155 4.127  C11  5PV 11 
5PV O1   O1   O 0 1 N N N 102.913 46.509 14.250 -0.007 -0.982 5.184  O1   5PV 12 
5PV O2   O2   O 0 1 N N N 102.476 47.799 12.549 0.007  1.041  4.297  O2   5PV 13 
5PV H2   H2   H 0 1 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 98.881  40.511 12.617 -2.136 -0.518 -4.535 H3   5PV 15 
5PV H4   H4   H 0 1 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 97.284  44.273 14.036 2.128  -0.547 -4.536 H5   5PV 17 
5PV H6   H6   H 0 1 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 100.831 43.694 9.792  -0.878 1.624  -0.568 H71  5PV 19 
5PV H72  2H7  H 0 1 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 101.602 46.174 10.267 0.884  -0.760 0.153  H81  5PV 21 
5PV H82  2H8  H 0 1 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 102.308 43.966 12.365 -0.882 1.048  1.863  H91  5PV 23 
5PV H92  2H9  H 0 1 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 104.459 45.220 12.576 0.880  -1.337 2.584  H101 5PV 25 
5PV H102 2H10 H 0 0 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 N N 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 InChI            InChI                1.02b InChI=1/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)/f/h12H 
5PV InChIKey         InChI                1.02b BYHDDXPKOZIZRV-XWKXFZRBCV                                                               
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                                                                    
# 
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" 
# 
