data_CLT
# 
_chem_comp.id                                    CLT 
_chem_comp.name                                  "4-PHENYL-BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "GAMMA-PHENYL-BUTYRIC ACID" 
_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                        164.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CLT 
_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        1THL 
_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 
CLT CA   CA   C 0 1 N N N 35.866 41.206 -5.497  -0.015 -0.798 2.314  CA   CLT 1  
CLT CB1  CB1  C 0 1 N N N 34.653 40.561 -6.164  -0.002 -0.127 0.939  CB1  CLT 2  
CLT CG   CG   C 0 1 N N N 35.012 39.303 -6.823  -0.023 -1.200 -0.151 CG   CLT 3  
CLT CD   CD   C 0 1 Y N N 33.840 38.610 -7.443  -0.010 -0.539 -1.505 CD   CLT 4  
CLT CE1  CE1  C 0 1 Y N N 33.691 38.709 -8.821  1.192  -0.259 -2.126 CE1  CLT 5  
CLT CE2  CE2  C 0 1 Y N N 33.035 37.713 -6.733  -1.201 -0.217 -2.129 CE2  CLT 6  
CLT CZ1  CZ1  C 0 1 Y N N 32.685 38.030 -9.488  1.204  0.347  -3.369 CZ1  CLT 7  
CLT CZ2  CZ2  C 0 1 Y N N 32.053 36.976 -7.392  -1.189 0.392  -3.369 CZ2  CLT 8  
CLT CH   CH   C 0 1 Y N N 31.921 37.079 -8.767  0.013  0.673  -3.990 CH   CLT 9  
CLT CB2  CB2  C 0 1 N N N 35.998 42.527 -6.173  0.004  0.257  3.389  CB2  CLT 10 
CLT OG1  OG1  O 0 1 N N N 35.042 43.317 -6.085  0.027  1.426  3.086  OG1  CLT 11 
CLT OG2  OG2  O 0 1 N N N 36.985 42.865 -6.859  -0.002 -0.101 4.682  OG2  CLT 12 
CLT HA1  1HA  H 0 1 N N N 35.797 41.266 -4.385  0.862  -1.437 2.415  HA1  CLT 13 
CLT HA2  2HA  H 0 1 N N N 36.789 40.582 -5.528  -0.917 -1.402 2.415  HA2  CLT 14 
CLT HB11 1HB1 H 0 0 N N N 33.816 40.419 -5.440  -0.880 0.510  0.838  HB11 CLT 15 
CLT HB12 2HB1 H 0 0 N N N 34.152 41.264 -6.870  0.899  0.476  0.838  HB12 CLT 16 
CLT HG1  1HG  H 0 1 N N N 35.820 39.464 -7.573  0.854  -1.838 -0.050 HG1  CLT 17 
CLT HG2  2HG  H 0 1 N N N 35.548 38.624 -6.119  -0.925 -1.803 -0.050 HG2  CLT 18 
CLT HE1  HE1  H 0 1 N N N 34.386 39.340 -9.398  2.122  -0.514 -1.641 HE1  CLT 19 
CLT HE2  HE2  H 0 1 N N N 33.175 37.586 -5.646  -2.141 -0.437 -1.644 HE2  CLT 20 
CLT HZ1  HZ1  H 0 1 N N N 32.499 38.239 -10.554 2.144  0.566  -3.854 HZ1  CLT 21 
CLT HZ2  HZ2  H 0 1 N N N 31.380 36.310 -6.825  -2.120 0.647  -3.855 HZ2  CLT 22 
CLT HH   HH   H 0 1 N N N 31.213 36.409 -9.283  0.022  1.147  -4.960 HH   CLT 23 
CLT HO2  HO2  H 0 1 N N N 37.069 43.707 -7.290  0.011  0.576  5.372  HO2  CLT 24 
# 
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 
CLT CA  CB1  SING N N 1  
CLT CA  CB2  SING N N 2  
CLT CA  HA1  SING N N 3  
CLT CA  HA2  SING N N 4  
CLT CB1 CG   SING N N 5  
CLT CB1 HB11 SING N N 6  
CLT CB1 HB12 SING N N 7  
CLT CG  CD   SING N N 8  
CLT CG  HG1  SING N N 9  
CLT CG  HG2  SING N N 10 
CLT CD  CE1  DOUB Y N 11 
CLT CD  CE2  SING Y N 12 
CLT CE1 CZ1  SING Y N 13 
CLT CE1 HE1  SING N N 14 
CLT CE2 CZ2  DOUB Y N 15 
CLT CE2 HE2  SING N N 16 
CLT CZ1 CH   DOUB Y N 17 
CLT CZ1 HZ1  SING N N 18 
CLT CZ2 CH   SING Y N 19 
CLT CZ2 HZ2  SING N N 20 
CLT CH  HH   SING N N 21 
CLT CB2 OG1  DOUB N N 22 
CLT CB2 OG2  SING N N 23 
CLT OG2 HO2  SING N N 24 
# 
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 
CLT SMILES           ACDLabs              10.04 O=C(O)CCCc1ccccc1                                                                 
CLT InChI            InChI                1.02b InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/f/h11H 
CLT InChIKey         InChI                1.02b OBKXEAXTFZPCHS-WXRBYKJCCV                                                         
CLT SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCc1ccccc1                                                                 
CLT SMILES           CACTVS               3.341 OC(=O)CCCc1ccccc1                                                                 
CLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCC(=O)O                                                               
CLT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCC(=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 
CLT "SYSTEMATIC NAME" ACDLabs              10.04 "4-phenylbutanoic acid" 
CLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-phenylbutanoic acid" 
# 
