data_IBP
# 
_chem_comp.id                                    IBP 
_chem_comp.name                                  IBUPROFEN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(4-ISOBUTYLPHENYL)PROPIONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-10 
_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                        206.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IBP 
_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        1EQG 
_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 
IBP C1   C1   C 0 1 N N N 67.886 20.551 192.867 -0.364 -0.176 -3.442 C1   IBP 1  
IBP C2   C2   C 0 1 N N N 68.473 23.285 186.859 -0.931 -0.349 2.970  C2   IBP 2  
IBP C3   C3   C 0 1 N N N 68.608 24.781 187.174 0.010  0.473  3.851  C3   IBP 3  
IBP C4   C4   C 0 1 N N N 68.059 25.613 186.018 -0.455 0.394  5.307  C4   IBP 4  
IBP C5   C5   C 0 1 N N N 70.054 25.158 187.423 1.430  -0.083 3.739  C5   IBP 5  
IBP C6   C6   C 0 1 N N S 67.852 19.721 191.594 0.825  -0.050 -2.526 C6   IBP 6  
IBP C7   C7   C 0 1 N N N 66.601 18.848 191.541 1.515  1.293  -2.768 C7   IBP 7  
IBP C8   C8   C 0 1 Y N N 67.991 20.663 190.375 0.366  -0.129 -1.093 C8   IBP 8  
IBP C9   C9   C 0 1 Y N N 69.229 20.777 189.706 0.844  -1.130 -0.268 C9   IBP 9  
IBP C10  C10  C 0 1 Y N N 69.380 21.620 188.580 0.424  -1.201 1.046  C10  IBP 10 
IBP C11  C11  C 0 1 Y N N 68.296 22.385 188.074 -0.473 -0.271 1.536  C11  IBP 11 
IBP C12  C12  C 0 1 Y N N 67.059 22.273 188.742 -0.955 0.726  0.710  C12  IBP 12 
IBP C13  C13  C 0 1 Y N N 66.907 21.429 189.870 -0.531 0.800  -0.603 C13  IBP 13 
IBP O1   O1   O 0 1 N N N 69.056 20.622 193.431 -0.194 -0.134 -4.773 O1   IBP 14 
IBP O2   O2   O 0 1 N N N 66.901 21.095 193.346 -1.471 -0.316 -2.979 O2   IBP 15 
IBP H21  1H2  H 0 1 N N N 67.644 23.118 186.132 -0.921 -1.388 3.299  H21  IBP 16 
IBP H22  2H2  H 0 1 N N N 69.339 22.940 186.247 -1.943 0.047  3.050  H22  IBP 17 
IBP H31  1H3  H 0 1 N N N 68.020 24.990 188.098 0.000  1.512  3.523  H31  IBP 18 
IBP H41  1H4  H 0 1 N N N 68.157 26.699 186.246 0.215  0.980  5.935  H41  IBP 19 
IBP H42  2H4  H 0 1 N N N 68.538 25.346 185.047 -1.467 0.791  5.387  H42  IBP 20 
IBP H43  3H4  H 0 1 N N N 67.009 25.333 185.764 -0.445 -0.644 5.636  H43  IBP 21 
IBP H51  1H5  H 0 1 N N N 70.152 26.244 187.651 1.440  -1.122 4.068  H51  IBP 22 
IBP H52  2H5  H 0 1 N N N 70.511 24.527 188.221 1.762  -0.027 2.702  H52  IBP 23 
IBP H53  3H5  H 0 1 N N N 70.709 24.856 186.572 2.101  0.503  4.367  H53  IBP 24 
IBP H61  1H6  H 0 1 N N N 68.712 19.011 191.576 1.526  -0.860 -2.728 H61  IBP 25 
IBP H71  1H7  H 0 1 N N N 66.576 18.239 190.607 0.813  2.103  -2.566 H71  IBP 26 
IBP H72  2H7  H 0 1 N N N 66.506 18.209 192.450 2.375  1.384  -2.106 H72  IBP 27 
IBP H73  3H7  H 0 1 N N N 65.672 19.453 191.661 1.847  1.350  -3.805 H73  IBP 28 
IBP H91  1H9  H 0 1 N N N 70.093 20.197 190.069 1.546  -1.856 -0.651 H91  IBP 29 
IBP H101 1H10 H 0 0 N N N 70.364 21.682 188.085 0.797  -1.983 1.690  H101 IBP 30 
IBP H121 1H12 H 0 0 N N N 66.196 22.855 188.376 -1.656 1.452  1.093  H121 IBP 31 
IBP H131 1H13 H 0 0 N N N 65.923 21.366 190.365 -0.904 1.582  -1.247 H131 IBP 32 
IBP HO1  HO1  H 0 1 N N N 69.077 21.140 194.226 -0.958 -0.215 -5.361 HO1  IBP 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 
IBP C1  C6   SING N N 1  
IBP C1  O1   SING N N 2  
IBP C1  O2   DOUB N N 3  
IBP C2  C3   SING N N 4  
IBP C2  C11  SING N N 5  
IBP C2  H21  SING N N 6  
IBP C2  H22  SING N N 7  
IBP C3  C4   SING N N 8  
IBP C3  C5   SING N N 9  
IBP C3  H31  SING N N 10 
IBP C4  H41  SING N N 11 
IBP C4  H42  SING N N 12 
IBP C4  H43  SING N N 13 
IBP C5  H51  SING N N 14 
IBP C5  H52  SING N N 15 
IBP C5  H53  SING N N 16 
IBP C6  C7   SING N N 17 
IBP C6  C8   SING N N 18 
IBP C6  H61  SING N N 19 
IBP C7  H71  SING N N 20 
IBP C7  H72  SING N N 21 
IBP C7  H73  SING N N 22 
IBP C8  C9   DOUB Y N 23 
IBP C8  C13  SING Y N 24 
IBP C9  C10  SING Y N 25 
IBP C9  H91  SING N N 26 
IBP C10 C11  DOUB Y N 27 
IBP C10 H101 SING N N 28 
IBP C11 C12  SING Y N 29 
IBP C12 C13  DOUB Y N 30 
IBP C12 H121 SING N N 31 
IBP C13 H131 SING N N 32 
IBP O1  HO1  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 
IBP SMILES           ACDLabs              10.04 O=C(O)C(c1ccc(cc1)CC(C)C)C                                                                                
IBP InChI            InChI                1.02b InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/f/h14H 
IBP InChIKey         InChI                1.02b HEFNNWSXXWATRW-RILOQBQWDD                                                                                 
IBP SMILES_CANONICAL CACTVS               3.341 CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O                                                                            
IBP SMILES           CACTVS               3.341 CC(C)Cc1ccc(cc1)[CH](C)C(O)=O                                                                             
IBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O                                                                            
IBP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccc(cc1)C(C)C(=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 
IBP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" 
IBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" 
# 
