data_IPC
# 
_chem_comp.id                                    IPC 
_chem_comp.name                                  "3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-02 
_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                        379.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPC 
_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        1YVX 
_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 
IPC N1   N1   N 0 1 N N N 27.790 62.008 6.365  1.694  0.321  -1.106 N1   IPC 1  
IPC C2   C2   C 0 1 N N N 28.294 63.588 6.337  3.150  0.162  -1.113 C2   IPC 2  
IPC C3   C3   C 0 1 N N N 27.321 64.604 5.858  3.601  -0.353 -2.481 C3   IPC 3  
IPC C4   C4   C 0 1 N N N 29.677 63.896 5.594  3.812  1.513  -0.834 C4   IPC 4  
IPC C5   C5   C 0 1 N N N 27.076 61.535 7.526  1.090  1.037  -2.076 C5   IPC 5  
IPC O6   O6   O 0 1 N N N 26.803 62.284 8.580  1.756  1.703  -2.844 O6   IPC 6  
IPC C7   C7   C 0 1 Y N N 26.479 59.978 7.751  -0.382 1.011  -2.205 C7   IPC 7  
IPC C8   C8   C 0 1 Y N N 26.824 59.318 9.043  -1.185 0.996  -1.063 C8   IPC 8  
IPC C9   C9   C 0 1 Y N N 26.198 57.890 9.080  -2.559 0.978  -1.191 C9   IPC 9  
IPC C10  C10  C 0 1 Y N N 25.368 57.330 7.912  -3.140 0.963  -2.446 C10  IPC 10 
IPC C11  C11  C 0 1 Y N N 25.172 58.130 6.786  -2.349 0.972  -3.582 C11  IPC 11 
IPC C12  C12  C 0 1 Y N N 25.713 59.414 6.717  -0.975 0.996  -3.468 C12  IPC 12 
IPC C13  C13  C 0 1 N N N 24.754 55.954 7.925  -4.641 0.937  -2.577 C13  IPC 13 
IPC C14  C14  C 0 1 Y N N 28.068 61.251 5.311  0.932  -0.266 -0.097 C14  IPC 14 
IPC C15  C15  C 0 1 Y N N 29.149 60.177 5.306  0.195  -1.426 -0.341 C15  IPC 15 
IPC S16  S16  S 0 1 Y N N 29.302 59.350 3.867  -0.559 -1.732 1.247  S16  IPC 16 
IPC C17  C17  C 0 1 Y N N 28.042 60.247 3.110  0.116  -0.335 2.128  C17  IPC 17 
IPC C18  C18  C 0 1 Y N N 27.504 61.205 4.014  0.885  0.283  1.160  C18  IPC 18 
IPC C19  C19  C 0 1 N N N 30.069 59.789 6.432  0.081  -2.171 -1.537 C19  IPC 19 
IPC O20  O20  O 0 1 N N N 30.997 58.837 6.355  -0.684 -3.282 -1.569 O20  IPC 20 
IPC O21  O21  O 0 1 N N N 29.974 60.391 7.526  0.673  -1.811 -2.537 O21  IPC 21 
IPC C22  C22  C 0 1 Y N N 27.643 59.998 1.736  -0.091 0.059  3.537  C22  IPC 22 
IPC C23  C23  C 0 1 Y N N 28.315 58.955 0.932  0.974  0.547  4.294  C23  IPC 23 
IPC C24  C24  C 0 1 Y N N 27.913 58.710 -0.437 0.772  0.920  5.606  C24  IPC 24 
IPC C25  C25  C 0 1 Y N N 26.845 59.486 -1.037 -0.482 0.799  6.177  C25  IPC 25 
IPC C26  C26  C 0 1 Y N N 26.167 60.515 -0.272 -1.543 0.311  5.434  C26  IPC 26 
IPC C27  C27  C 0 1 Y N N 26.516 60.802 1.072  -1.355 -0.059 4.119  C27  IPC 27 
IPC H2   H2   H 0 1 N N N 28.429 63.697 7.438  3.441  -0.551 -0.342 H2   IPC 28 
IPC H31  1H3  H 0 1 N N N 26.381 64.526 6.452  3.243  -1.373 -2.621 H31  IPC 29 
IPC H32  2H3  H 0 1 N N N 27.660 65.666 5.839  3.190  0.285  -3.263 H32  IPC 30 
IPC H33  3H3  H 0 1 N N N 26.952 64.315 4.846  4.689  -0.338 -2.535 H33  IPC 31 
IPC H41  1H4  H 0 1 N N N 29.636 63.500 4.552  3.517  1.864  0.154  H41  IPC 32 
IPC H42  2H4  H 0 1 N N N 30.016 64.958 5.575  4.896  1.401  -0.871 H42  IPC 33 
IPC H43  3H4  H 0 1 N N N 30.482 63.257 6.026  3.495  2.235  -1.586 H43  IPC 34 
IPC H8   H8   H 0 1 N N N 27.432 59.799 9.828  -0.733 1.007  -0.083 H8   IPC 35 
IPC H9   H9   H 0 1 N N N 26.348 57.251 9.967  -3.181 0.970  -0.308 H9   IPC 36 
IPC H11  H11  H 0 1 N N N 24.581 57.742 5.939  -2.809 0.960  -4.559 H11  IPC 37 
IPC H12  H12  H 0 1 N N N 25.527 60.008 5.807  -0.359 1.004  -4.355 H12  IPC 38 
IPC H131 1H13 H 0 0 N N N 24.129 55.877 8.845  -4.986 -0.096 -2.605 H131 IPC 39 
IPC H132 2H13 H 0 0 N N N 24.152 55.548 7.079  -5.089 1.447  -1.725 H132 IPC 40 
IPC H133 3H13 H 0 0 N N N 25.573 55.226 8.131  -4.934 1.442  -3.498 H133 IPC 41 
IPC H18  H18  H 0 1 N N N 26.685 61.883 3.722  1.438  1.182  1.388  H18  IPC 42 
IPC H20  H20  H 0 1 N N N 31.578 58.592 7.066  -0.626 -3.636 -2.468 H20  IPC 43 
IPC H23  H23  H 0 1 N N N 29.131 58.349 1.361  1.954  0.641  3.850  H23  IPC 44 
IPC H24  H24  H 0 1 N N N 28.423 57.929 -1.025 1.595  1.303  6.191  H24  IPC 45 
IPC H25  H25  H 0 1 N N N 26.547 59.293 -2.081 -0.635 1.088  7.206  H25  IPC 46 
IPC H26  H26  H 0 1 N N N 25.354 61.103 -0.730 -2.520 0.219  5.886  H26  IPC 47 
IPC H27  H27  H 0 1 N N N 25.945 61.603 1.571  -2.183 -0.440 3.540  H27  IPC 48 
# 
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 
IPC N1  C2   SING N N 1  
IPC N1  C5   SING N N 2  
IPC N1  C14  SING N N 3  
IPC C2  C3   SING N N 4  
IPC C2  C4   SING N N 5  
IPC C2  H2   SING N N 6  
IPC C3  H31  SING N N 7  
IPC C3  H32  SING N N 8  
IPC C3  H33  SING N N 9  
IPC C4  H41  SING N N 10 
IPC C4  H42  SING N N 11 
IPC C4  H43  SING N N 12 
IPC C5  O6   DOUB N N 13 
IPC C5  C7   SING N N 14 
IPC C7  C8   DOUB Y N 15 
IPC C7  C12  SING Y N 16 
IPC C8  C9   SING Y N 17 
IPC C8  H8   SING N N 18 
IPC C9  C10  DOUB Y N 19 
IPC C9  H9   SING N N 20 
IPC C10 C11  SING Y N 21 
IPC C10 C13  SING N N 22 
IPC C11 C12  DOUB Y N 23 
IPC C11 H11  SING N N 24 
IPC C12 H12  SING N N 25 
IPC C13 H131 SING N N 26 
IPC C13 H132 SING N N 27 
IPC C13 H133 SING N N 28 
IPC C14 C15  DOUB Y N 29 
IPC C14 C18  SING Y N 30 
IPC C15 S16  SING Y N 31 
IPC C15 C19  SING N N 32 
IPC S16 C17  SING Y N 33 
IPC C17 C18  DOUB Y N 34 
IPC C17 C22  SING N N 35 
IPC C18 H18  SING N N 36 
IPC C19 O20  SING N N 37 
IPC C19 O21  DOUB N N 38 
IPC O20 H20  SING N N 39 
IPC C22 C23  DOUB Y N 40 
IPC C22 C27  SING Y N 41 
IPC C23 C24  SING Y N 42 
IPC C23 H23  SING N N 43 
IPC C24 C25  DOUB Y N 44 
IPC C24 H24  SING N N 45 
IPC C25 C26  SING Y N 46 
IPC C25 H25  SING N N 47 
IPC C26 C27  DOUB Y N 48 
IPC C26 H26  SING N N 49 
IPC C27 H27  SING N N 50 
# 
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 
IPC SMILES           ACDLabs              10.04 O=C(O)c2sc(cc2N(C(=O)c1ccc(cc1)C)C(C)C)c3ccccc3                                                                                    
IPC InChI            InChI                1.02b InChI=1/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)/f/h25H 
IPC InChIKey         InChI                1.02b LRHXIDOGMBZJFN-LNNLXFCOCJ                                                                                                          
IPC SMILES_CANONICAL CACTVS               3.341 CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3                                                                                    
IPC SMILES           CACTVS               3.341 CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3                                                                                    
IPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C                                                                                    
IPC SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C                                                                                    
# 
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 
IPC "SYSTEMATIC NAME" ACDLabs              10.04 "3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid" 
IPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(4-methylphenyl)carbonyl-propan-2-yl-amino]-5-phenyl-thiophene-2-carboxylic acid"    
# 
