data_201
# 
_chem_comp.id                                    201 
_chem_comp.name                                  "3-AMIDO-5-BIPHENYL-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC ACID
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-19 
_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                        317.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     201 
_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        2B0M 
_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 
201 C4   C4   C 0 1 Y N N -33.973 -15.202 4.346  3.315  -1.183 -0.055 C4   201 1  
201 C2   C2   C 0 1 Y N N -33.493 -13.883 4.042  1.920  -1.187 -0.055 C2   201 2  
201 C3   C3   C 0 1 Y N N -33.549 -13.377 2.704  1.220  0.014  0.001  C3   201 3  
201 C1   C1   C 0 1 Y N N -34.090 -14.213 1.669  1.912  1.222  0.062  C1   201 4  
201 C7   C7   C 0 1 Y N N -34.572 -15.536 1.955  3.306  1.228  0.056  C7   201 5  
201 C6   C6   C 0 1 Y N N -34.505 -16.016 3.295  4.008  0.025  0.000  C6   201 6  
201 C23  C23  C 0 1 Y N N -33.066 -12.002 2.379  -0.263 0.009  0.001  C23  201 7  
201 C8   C8   C 0 1 Y N N -33.631 -10.869 3.054  -0.957 -0.953 0.734  C8   201 8  
201 C12  C12  C 0 1 Y N N -33.201 -9.551  2.751  -2.334 -0.958 0.734  C12  201 9  
201 C16  C16  C 0 1 Y N N -32.191 -9.323  1.764  -3.035 -0.001 0.001  C16  201 10 
201 C13  C13  C 0 1 Y N N -31.614 -10.452 1.084  -2.342 0.962  -0.731 C13  201 11 
201 C9   C9   C 0 1 Y N N -32.046 -11.777 1.388  -0.964 0.970  -0.727 C9   201 12 
201 C17  C17  C 0 1 Y N N -31.767 -7.932  1.449  -4.518 -0.007 0.000  C17  201 13 
201 C19  C19  C 0 1 Y N N -31.049 -7.141  2.408  -5.223 1.195  0.050  C19  201 14 
201 C22  C22  C 0 1 Y N N -30.659 -5.809  2.091  -6.603 1.183  0.049  C22  201 15 
201 C21  C21  C 0 1 Y N N -30.976 -5.250  0.823  -7.287 -0.018 -0.002 C21  201 16 
201 C20  C20  C 0 1 Y N N -31.688 -6.022  -0.138 -6.593 -1.213 -0.051 C20  201 17 
201 C18  C18  C 0 1 Y N N -32.083 -7.355  0.169  -5.213 -1.214 -0.056 C18  201 18 
201 C5   C5   C 0 1 N N N -33.921 -15.730 5.733  4.058  -2.459 -0.115 C5   201 19 
201 C11  C11  C 0 1 N N N -35.132 -16.392 0.857  4.040  2.510  0.115  C11  201 20 
201 O3   O3   O 0 1 N N N -35.123 -15.965 -0.328 3.428  3.559  0.164  O3   201 21 
201 N1   N1   N 0 1 N N N -35.651 -17.625 1.104  5.388  2.516  0.115  N1   201 22 
201 O1   O1   O 0 1 N N N -34.362 -16.938 5.996  5.405  -2.455 -0.116 O1   201 23 
201 O2   O2   O 0 1 N N N -33.440 -15.004 6.714  3.454  -3.512 -0.163 O2   201 24 
201 H2   H2   H 0 1 N N N -33.076 -13.251 4.845  1.383  -2.123 -0.099 H2   201 25 
201 H1   H1   H 0 1 N N N -34.136 -13.831 0.635  1.368  2.154  0.106  H1   201 26 
201 H6   H6   H 0 1 N N N -34.870 -17.031 3.521  5.088  0.029  0.000  H6   201 27 
201 H8   H8   H 0 1 N N N -34.410 -11.014 3.820  -0.414 -1.695 1.301  H8   201 28 
201 H12  H12  H 0 1 N N N -33.654 -8.699  3.285  -2.872 -1.704 1.301  H12  201 29 
201 H13  H13  H 0 1 N N N -30.831 -10.300 0.321  -2.884 1.703  -1.299 H13  201 30 
201 H9   H9   H 0 1 N N N -31.590 -12.629 0.855  -0.427 1.716  -1.294 H9   201 31 
201 H19  H19  H 0 1 N N N -30.795 -7.560  3.396  -4.689 2.133  0.091  H19  201 32 
201 H22  H22  H 0 1 N N N -30.107 -5.206  2.832  -7.149 2.114  0.088  H22  201 33 
201 H21  H21  H 0 1 N N N -30.669 -4.217  0.584  -8.367 -0.022 -0.002 H21  201 34 
201 H20  H20  H 0 1 N N N -31.933 -5.587  -1.121 -7.133 -2.148 -0.090 H20  201 35 
201 H18  H18  H 0 1 N N N -32.634 -7.941  -0.585 -4.672 -2.148 -0.095 H18  201 36 
201 HN11 1HN1 H 0 0 N N N -35.658 -17.970 2.063  5.869  3.358  0.154  HN11 201 37 
201 HN12 2HN1 H 0 0 N N N -36.031 -18.206 0.357  5.877  1.679  0.080  HN12 201 38 
201 HO1  HO1  H 0 1 N N N -34.328 -17.275 6.883  5.891  -3.290 -0.155 HO1  201 39 
# 
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 
201 C4  C2   DOUB Y N 1  
201 C4  C6   SING Y N 2  
201 C4  C5   SING N N 3  
201 C2  C3   SING Y N 4  
201 C2  H2   SING N N 5  
201 C3  C1   DOUB Y N 6  
201 C3  C23  SING N N 7  
201 C1  C7   SING Y N 8  
201 C1  H1   SING N N 9  
201 C7  C6   DOUB Y N 10 
201 C7  C11  SING N N 11 
201 C6  H6   SING N N 12 
201 C23 C8   DOUB Y N 13 
201 C23 C9   SING Y N 14 
201 C8  C12  SING Y N 15 
201 C8  H8   SING N N 16 
201 C12 C16  DOUB Y N 17 
201 C12 H12  SING N N 18 
201 C16 C13  SING Y N 19 
201 C16 C17  SING N N 20 
201 C13 C9   DOUB Y N 21 
201 C13 H13  SING N N 22 
201 C9  H9   SING N N 23 
201 C17 C19  DOUB Y N 24 
201 C17 C18  SING Y N 25 
201 C19 C22  SING Y N 26 
201 C19 H19  SING N N 27 
201 C22 C21  DOUB Y N 28 
201 C22 H22  SING N N 29 
201 C21 C20  SING Y N 30 
201 C21 H21  SING N N 31 
201 C20 C18  DOUB Y N 32 
201 C20 H20  SING N N 33 
201 C18 H18  SING N N 34 
201 C5  O1   SING N N 35 
201 C5  O2   DOUB N N 36 
201 C11 O3   DOUB N N 37 
201 C11 N1   SING N N 38 
201 N1  HN11 SING N N 39 
201 N1  HN12 SING N N 40 
201 O1  HO1  SING N N 41 
# 
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 
201 SMILES           ACDLabs              10.04 O=C(c3cc(c2ccc(c1ccccc1)cc2)cc(c3)C(=O)O)N                                                                                        
201 InChI            InChI                1.02b InChI=1/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)/f/h23H,21H2 
201 InChIKey         InChI                1.02b LAZPCGBRHLARSI-VDDAFCAXCC                                                                                                         
201 SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cc(cc(c1)c2ccc(cc2)c3ccccc3)C(O)=O                                                                                        
201 SMILES           CACTVS               3.341 NC(=O)c1cc(cc(c1)c2ccc(cc2)c3ccccc3)C(O)=O                                                                                        
201 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)N                                                                                      
201 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)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 
201 "SYSTEMATIC NAME" ACDLabs              10.04 
;5-carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
;
201 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-aminocarbonyl-5-(4-phenylphenyl)benzoic acid"      
# 
