data_RQ3
# 
_chem_comp.id                                    RQ3 
_chem_comp.name                                  "2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-29 
_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                        341.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RQ3 
_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        1G9V 
_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 
RQ3 C1   C1   C 0 1 N N N 16.150 22.335 42.811 1.253  -0.312 -5.764 C1   RQ3 1  
RQ3 O2   O2   O 0 1 N N N 15.316 21.893 41.980 2.560  -0.550 -5.956 O2   RQ3 2  
RQ3 O3   O3   O 0 1 N N N 16.998 23.207 42.506 0.509  -0.220 -6.712 O3   RQ3 3  
RQ3 C4   C4   C 0 1 N N N 16.141 21.771 44.203 0.713  -0.158 -4.365 C4   RQ3 4  
RQ3 C5   C5   C 0 1 N N N 15.116 22.554 45.023 1.409  1.017  -3.677 C5   RQ3 5  
RQ3 C6   C6   C 0 1 N N N 17.531 21.929 44.861 0.975  -1.440 -3.573 C6   RQ3 6  
RQ3 O7   O7   O 0 1 N N N 15.717 20.384 44.139 -0.693 0.087  -4.422 O7   RQ3 7  
RQ3 C8   C8   C 0 1 Y N N 16.523 19.243 43.625 -1.131 0.157  -3.138 C8   RQ3 8  
RQ3 C9   C9   C 0 1 Y N N 16.246 17.970 44.117 -1.565 -0.988 -2.488 C9   RQ3 9  
RQ3 C10  C10  C 0 1 Y N N 16.952 16.877 43.660 -2.011 -0.915 -1.183 C10  RQ3 10 
RQ3 C11  C11  C 0 1 Y N N 17.940 17.029 42.710 -2.025 0.300  -0.523 C11  RQ3 11 
RQ3 C12  C12  C 0 1 Y N N 17.525 19.405 42.663 -1.146 1.375  -2.474 C12  RQ3 12 
RQ3 C13  C13  C 0 1 Y N N 18.235 18.286 42.207 -1.598 1.445  -1.170 C13  RQ3 13 
RQ3 C14  C14  C 0 1 N N N 18.645 15.876 42.240 -2.511 0.377  0.900  C14  RQ3 14 
RQ3 C15  C15  C 0 1 N N N 17.855 15.041 41.214 -1.352 0.166  1.839  C15  RQ3 15 
RQ3 O16  O16  O 0 1 N N N 16.745 15.413 40.836 -0.240 -0.028 1.395  O16  RQ3 16 
RQ3 N17  N17  N 0 1 N N N 18.286 13.804 41.002 -1.550 0.193  3.172  N17  RQ3 17 
RQ3 C18  C18  C 0 1 Y N N 17.731 12.892 40.127 -0.460 0.093  4.044  C18  RQ3 18 
RQ3 C19  C19  C 0 1 Y N N 16.337 12.796 39.985 -0.598 -0.567 5.257  C19  RQ3 19 
RQ3 C20  C20  C 0 1 Y N N 15.787 11.744 39.271 0.477  -0.660 6.118  C20  RQ3 20 
RQ3 C21  C21  C 0 1 Y N N 16.621 10.791 38.701 1.694  -0.104 5.767  C21  RQ3 21 
RQ3 C22  C22  C 0 1 Y N N 18.549 11.935 39.547 0.762  0.650  3.695  C22  RQ3 22 
RQ3 C23  C23  C 0 1 Y N N 18.004 10.895 38.842 1.836  0.550  4.558  C23  RQ3 23 
RQ3 C24  C24  C 0 1 N N N 14.303 11.640 39.110 0.327  -1.372 7.437  C24  RQ3 24 
RQ3 C25  C25  C 0 1 N N N 18.909 9.876  38.219 3.164  1.154  4.180  C25  RQ3 25 
RQ3 HO2  HO2  H 0 1 N N N 14.673 21.232 42.211 2.906  -0.649 -6.854 HO2  RQ3 26 
RQ3 H51  1H5  H 0 1 N N N 15.109 22.135 46.056 1.121  1.947  -4.167 H51  RQ3 27 
RQ3 H52  2H5  H 0 1 N N N 15.298 23.653 45.004 1.111  1.053  -2.629 H52  RQ3 28 
RQ3 H53  3H5  H 0 1 N N N 14.104 22.562 44.554 2.489  0.890  -3.743 H53  RQ3 29 
RQ3 H61  1H6  H 0 1 N N N 17.524 21.510 45.894 0.382  -2.253 -3.992 H61  RQ3 30 
RQ3 H62  2H6  H 0 1 N N N 18.338 21.479 44.237 2.034  -1.694 -3.633 H62  RQ3 31 
RQ3 H63  3H6  H 0 1 N N N 17.878 22.988 44.845 0.697  -1.287 -2.531 H63  RQ3 32 
RQ3 H91  1H9  H 0 1 N N N 15.459 17.825 44.876 -1.554 -1.938 -3.003 H91  RQ3 33 
RQ3 H101 1H10 H 0 0 N N N 16.724 15.873 44.057 -2.349 -1.807 -0.677 H101 RQ3 34 
RQ3 H121 1H12 H 0 0 N N N 17.753 20.408 42.266 -0.809 2.269  -2.977 H121 RQ3 35 
RQ3 H131 1H13 H 0 0 N N N 19.029 18.395 41.449 -1.610 2.393  -0.653 H131 RQ3 36 
RQ3 H141 1H14 H 0 0 N N N 19.640 16.164 41.829 -3.262 -0.393 1.070  H141 RQ3 37 
RQ3 H142 2H14 H 0 0 N N N 18.973 15.240 43.095 -2.951 1.358  1.081  H142 RQ3 38 
RQ3 H171 1H17 H 0 0 N N N 19.102 13.534 41.551 -2.449 0.282  3.527  H171 RQ3 39 
RQ3 H191 1H19 H 0 0 N N N 15.670 13.550 40.436 -1.548 -1.001 5.531  H191 RQ3 40 
RQ3 H211 1H21 H 0 0 N N N 16.184 9.950  38.135 2.535  -0.182 6.440  H211 RQ3 41 
RQ3 H221 1H22 H 0 0 N N N 19.645 12.001 39.647 0.874  1.162  2.751  H221 RQ3 42 
RQ3 H241 1H24 H 0 0 N N N 13.860 10.793 38.535 0.016  -0.660 8.201  H241 RQ3 43 
RQ3 H242 2H24 H 0 0 N N N 13.837 11.659 40.122 -0.424 -2.156 7.343  H242 RQ3 44 
RQ3 H243 3H24 H 0 0 N N N 13.928 12.595 38.673 1.281  -1.816 7.721  H243 RQ3 45 
RQ3 H251 1H25 H 0 0 N N N 20.015 9.959  38.331 3.759  0.416  3.643  H251 RQ3 46 
RQ3 H252 2H25 H 0 0 N N N 18.596 8.866  38.574 3.000  2.023  3.542  H252 RQ3 47 
RQ3 H253 3H25 H 0 0 N N N 18.671 9.815  37.131 3.693  1.461  5.082  H253 RQ3 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 
RQ3 C1  O2   SING N N 1  
RQ3 C1  O3   DOUB N N 2  
RQ3 C1  C4   SING N N 3  
RQ3 O2  HO2  SING N N 4  
RQ3 C4  C5   SING N N 5  
RQ3 C4  C6   SING N N 6  
RQ3 C4  O7   SING N N 7  
RQ3 C5  H51  SING N N 8  
RQ3 C5  H52  SING N N 9  
RQ3 C5  H53  SING N N 10 
RQ3 C6  H61  SING N N 11 
RQ3 C6  H62  SING N N 12 
RQ3 C6  H63  SING N N 13 
RQ3 O7  C8   SING N N 14 
RQ3 C8  C9   DOUB Y N 15 
RQ3 C8  C12  SING Y N 16 
RQ3 C9  C10  SING Y N 17 
RQ3 C9  H91  SING N N 18 
RQ3 C10 C11  DOUB Y N 19 
RQ3 C10 H101 SING N N 20 
RQ3 C11 C13  SING Y N 21 
RQ3 C11 C14  SING N N 22 
RQ3 C12 C13  DOUB Y N 23 
RQ3 C12 H121 SING N N 24 
RQ3 C13 H131 SING N N 25 
RQ3 C14 C15  SING N N 26 
RQ3 C14 H141 SING N N 27 
RQ3 C14 H142 SING N N 28 
RQ3 C15 O16  DOUB N N 29 
RQ3 C15 N17  SING N N 30 
RQ3 N17 C18  SING N N 31 
RQ3 N17 H171 SING N N 32 
RQ3 C18 C19  DOUB Y N 33 
RQ3 C18 C22  SING Y N 34 
RQ3 C19 C20  SING Y N 35 
RQ3 C19 H191 SING N N 36 
RQ3 C20 C21  DOUB Y N 37 
RQ3 C20 C24  SING N N 38 
RQ3 C21 C23  SING Y N 39 
RQ3 C21 H211 SING N N 40 
RQ3 C22 C23  DOUB Y N 41 
RQ3 C22 H221 SING N N 42 
RQ3 C23 C25  SING N N 43 
RQ3 C24 H241 SING N N 44 
RQ3 C24 H242 SING N N 45 
RQ3 C24 H243 SING N N 46 
RQ3 C25 H251 SING N N 47 
RQ3 C25 H252 SING N N 48 
RQ3 C25 H253 SING N N 49 
# 
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 
RQ3 SMILES           ACDLabs              10.04 O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C                                                                                             
RQ3 InChI            InChI                1.02b InChI=1/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/f/h21,23H 
RQ3 InChIKey         InChI                1.02b BNFRJXLZYUTIII-NPQUBYNZCV                                                                                                                 
RQ3 SMILES_CANONICAL CACTVS               3.341 Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1                                                                                             
RQ3 SMILES           CACTVS               3.341 Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1                                                                                             
RQ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C                                                                                             
RQ3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)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 
RQ3 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoic acid"   
RQ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid" 
# 
