data_R2C
# 
_chem_comp.id                                    R2C 
_chem_comp.name                                  "5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        335.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R2C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
R2C C1   C1   C 0 1 Y N N 48.233 39.802 -2.733 4.055  0.024  0.764  C1   R2C 1  
R2C C2   C2   C 0 1 Y N N 48.485 39.601 -1.340 4.381  1.287  0.308  C2   R2C 2  
R2C C3   C3   C 0 1 Y N N 49.337 40.501 -0.669 3.707  1.836  -0.777 C3   R2C 3  
R2C C4   C4   C 0 1 Y N N 49.954 41.612 -1.355 2.708  1.126  -1.410 C4   R2C 4  
R2C C5   C5   C 0 1 Y N N 49.700 41.815 -2.752 2.367  -0.145 -0.965 C5   R2C 5  
R2C C6   C6   C 0 1 Y N N 48.819 40.891 -3.447 3.044  -0.705 0.130  C6   R2C 6  
R2C C7   C7   C 0 1 N N N 48.489 41.027 -4.911 2.691  -2.052 0.610  C7   R2C 7  
R2C O8   O8   O 0 1 N N N 47.449 40.427 -5.444 3.300  -2.561 1.699  O8   R2C 8  
R2C O9   O9   O 0 1 N N N 49.218 41.720 -5.618 1.850  -2.705 0.023  O9   R2C 9  
R2C O10  O10  O 0 1 N N N 47.923 38.545 -0.647 5.364  1.997  0.925  O10  R2C 10 
R2C C11  C11  C 0 1 N N N 47.067 37.619 -1.337 5.650  3.296  0.403  C11  R2C 11 
R2C N12  N12  N 0 1 N N N 50.297 42.918 -3.477 1.359  -0.861 -1.602 N12  R2C 12 
R2C C13  C13  C 0 1 Y N N 51.189 43.895 -2.904 0.077  -0.911 -1.044 C13  R2C 13 
R2C C14  C14  C 0 1 Y N N 50.897 44.563 -1.535 -0.224 -0.147 0.076  C14  R2C 14 
R2C C15  C15  C 0 1 Y N N 51.827 45.520 -1.029 -1.490 -0.197 0.626  C15  R2C 15 
R2C C16  C16  C 0 1 Y N N 53.004 45.848 -1.783 -2.461 -1.011 0.060  C16  R2C 16 
R2C C17  C17  C 0 1 Y N N 53.252 45.214 -3.060 -2.161 -1.774 -1.060 C17  R2C 17 
R2C C18  C18  C 0 1 Y N N 52.354 44.256 -3.605 -0.898 -1.721 -1.614 C18  R2C 18 
R2C O19  O19  O 0 1 N N N 53.941 46.744 -1.213 -3.707 -1.060 0.602  O19  R2C 19 
R2C C20  C20  C 0 1 Y N N 54.791 47.628 -1.910 -4.517 0.019  0.439  C20  R2C 20 
R2C C21  C21  C 0 1 Y N N 54.392 48.382 -3.067 -4.112 1.077  -0.363 C21  R2C 21 
R2C C22  C22  C 0 1 Y N N 55.311 49.251 -3.733 -4.938 2.172  -0.527 C22  R2C 22 
R2C C23  C23  C 0 1 Y N N 56.646 49.375 -3.248 -6.166 2.215  0.106  C23  R2C 23 
R2C C24  C24  C 0 1 Y N N 57.047 48.628 -2.096 -6.572 1.162  0.905  C24  R2C 24 
R2C C25  C25  C 0 1 Y N N 56.129 47.759 -1.426 -5.753 0.062  1.068  C25  R2C 25 
R2C H1   H1   H 0 1 N N N 47.585 39.115 -3.257 4.583  -0.401 1.605  H1   R2C 26 
R2C H3   H3   H 0 1 N N N 49.533 40.356 0.383  3.968  2.824  -1.127 H3   R2C 27 
R2C H4   H4   H 0 1 N N N 50.604 42.287 -0.818 2.189  1.559  -2.252 H4   R2C 28 
R2C HO8  HO8  H 0 1 N N N 47.406 40.630 -6.371 3.035  -3.449 1.975  HO8  R2C 29 
R2C H111 1H11 H 0 0 N N N 46.848 38.002 -2.345 6.452  3.752  0.985  H111 R2C 30 
R2C H112 2H11 H 0 0 N N N 47.570 36.644 -1.417 5.961  3.209  -0.638 H112 R2C 31 
R2C H113 3H11 H 0 0 N N N 46.127 37.502 -0.778 4.758  3.918  0.466  H113 R2C 32 
R2C HN12 HN12 H 0 0 N N N 50.074 43.008 -4.448 1.545  -1.325 -2.433 HN12 R2C 33 
R2C H14  H14  H 0 1 N N N 50.008 44.309 -0.976 0.531  0.486  0.517  H14  R2C 34 
R2C H15  H15  H 0 1 N N N 51.645 45.998 -0.078 -1.724 0.397  1.497  H15  R2C 35 
R2C H17  H17  H 0 1 N N N 54.142 45.475 -3.613 -2.918 -2.407 -1.500 H17  R2C 36 
R2C H18  H18  H 0 1 N N N 52.567 43.803 -4.562 -0.666 -2.312 -2.488 H18  R2C 37 
R2C H21  H21  H 0 1 N N N 53.382 48.291 -3.439 -3.152 1.044  -0.857 H21  R2C 38 
R2C H22  H22  H 0 1 N N N 54.995 49.812 -4.600 -4.623 2.996  -1.151 H22  R2C 39 
R2C H23  H23  H 0 1 N N N 57.348 50.027 -3.746 -6.810 3.072  -0.023 H23  R2C 40 
R2C H24  H24  H 0 1 N N N 58.058 48.721 -1.727 -7.532 1.198  1.399  H24  R2C 41 
R2C H25  H25  H 0 1 N N N 56.447 47.203 -0.556 -6.072 -0.763 1.689  H25  R2C 42 
# 
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 
R2C C1  C6   SING Y N 1  
R2C C1  C2   DOUB Y N 2  
R2C C1  H1   SING N N 3  
R2C C2  C3   SING Y N 4  
R2C C2  O10  SING N N 5  
R2C C3  C4   DOUB Y N 6  
R2C C3  H3   SING N N 7  
R2C C4  C5   SING Y N 8  
R2C C4  H4   SING N N 9  
R2C C5  N12  SING N N 10 
R2C C5  C6   DOUB Y N 11 
R2C C6  C7   SING N N 12 
R2C C7  O9   DOUB N N 13 
R2C C7  O8   SING N N 14 
R2C O8  HO8  SING N N 15 
R2C O10 C11  SING N N 16 
R2C C11 H111 SING N N 17 
R2C C11 H112 SING N N 18 
R2C C11 H113 SING N N 19 
R2C N12 C13  SING N N 20 
R2C N12 HN12 SING N N 21 
R2C C13 C18  SING Y N 22 
R2C C13 C14  DOUB Y N 23 
R2C C14 C15  SING Y N 24 
R2C C14 H14  SING N N 25 
R2C C15 C16  DOUB Y N 26 
R2C C15 H15  SING N N 27 
R2C C16 C17  SING Y N 28 
R2C C16 O19  SING N N 29 
R2C C17 C18  DOUB Y N 30 
R2C C17 H17  SING N N 31 
R2C C18 H18  SING N N 32 
R2C O19 C20  SING N N 33 
R2C C20 C21  DOUB Y N 34 
R2C C20 C25  SING Y N 35 
R2C C21 C22  SING Y N 36 
R2C C21 H21  SING N N 37 
R2C C22 C23  DOUB Y N 38 
R2C C22 H22  SING N N 39 
R2C C23 C24  SING Y N 40 
R2C C23 H23  SING N N 41 
R2C C24 C25  DOUB Y N 42 
R2C C24 H24  SING N N 43 
R2C C25 H25  SING N N 44 
# 
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 
R2C SMILES           ACDLabs              10.04 O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2                                                                                       
R2C InChI            InChI                1.02b InChI=1/C20H17NO4/c1-24-17-11-12-19(18(13-17)20(22)23)21-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)/f/h22H 
R2C InChIKey         InChI                1.02b YJRDHMUPONVWTE-QWOVJGMICX                                                                                                    
R2C SMILES_CANONICAL CACTVS               3.341 COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O                                                                                     
R2C SMILES           CACTVS               3.341 COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O                                                                                     
R2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3                                                                                     
R2C SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3                                                                                     
# 
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 
R2C "SYSTEMATIC NAME" ACDLabs              10.04 "5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid" 
R2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid" 
# 
