data_TQ2
# 
_chem_comp.id                                    TQ2 
_chem_comp.name                                  "(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-08 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        377.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQ2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4E1M 
_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 
TQ2 C01  C01  C 0 1 Y N N 24.316 17.777 -5.766 2.950  3.622  -0.298 C01  TQ2 1  
TQ2 C02  C02  C 0 1 Y N N 24.849 16.540 -5.374 1.837  2.773  -0.161 C02  TQ2 2  
TQ2 C03  C03  C 0 1 Y N N 26.225 16.428 -5.108 2.024  1.374  -0.267 C03  TQ2 3  
TQ2 C04  C04  C 0 1 Y N N 27.024 17.595 -5.259 3.305  0.860  -0.505 C04  TQ2 4  
TQ2 C05  C05  C 0 1 Y N N 26.483 18.821 -5.657 4.360  1.713  -0.632 C05  TQ2 5  
TQ2 C06  C06  C 0 1 Y N N 25.120 18.907 -5.914 4.180  3.091  -0.534 C06  TQ2 6  
TQ2 N07  N07  N 0 1 Y N N 24.012 15.504 -5.255 0.617  3.269  0.067  N07  TQ2 7  
TQ2 C08  C08  C 0 1 Y N N 24.468 14.285 -4.877 -0.432 2.492  0.198  C08  TQ2 8  
TQ2 C09  C09  C 0 1 Y N N 25.822 14.039 -4.580 -0.335 1.108  0.107  C09  TQ2 9  
TQ2 C10  C10  C 0 1 Y N N 26.716 15.140 -4.700 0.900  0.520  -0.129 C10  TQ2 10 
TQ2 C11  C11  C 0 1 N N N 23.372 13.258 -4.809 -1.779 3.116  0.453  C11  TQ2 11 
TQ2 C12  C12  C 0 1 Y N N 28.154 14.939 -4.401 1.040  -0.951 -0.231 C12  TQ2 12 
TQ2 C13  C13  C 0 1 N N S 26.346 12.660 -4.173 -1.565 0.251  0.264  C13  TQ2 13 
TQ2 O14  O14  O 0 1 N N N 25.853 11.687 -5.099 -2.637 0.812  -0.496 O14  TQ2 14 
TQ2 C15  C15  C 0 1 Y N N 29.124 14.943 -5.409 0.433  -1.640 -1.281 C15  TQ2 15 
TQ2 C16  C16  C 0 1 Y N N 30.472 14.729 -5.096 0.568  -3.011 -1.372 C16  TQ2 16 
TQ2 C17  C17  C 0 1 Y N N 30.878 14.520 -3.774 1.303  -3.700 -0.424 C17  TQ2 17 
TQ2 C18  C18  C 0 1 Y N N 29.918 14.510 -2.751 1.907  -3.022 0.619  C18  TQ2 18 
TQ2 C19  C19  C 0 1 Y N N 28.567 14.719 -3.071 1.785  -1.651 0.718  C19  TQ2 19 
TQ2 C20  C20  C 0 1 N N N 32.338 14.312 -3.472 1.445  -5.197 -0.529 C20  TQ2 20 
TQ2 C21  C21  C 0 1 N N N 30.312 14.291 -1.315 2.706  -3.781 1.647  C21  TQ2 21 
TQ2 C22  C22  C 0 1 N N N 26.520 11.379 -6.333 -3.570 -0.153 -0.985 C22  TQ2 22 
TQ2 C23  C23  C 0 1 N N N 26.162 12.508 -7.308 -2.846 -1.148 -1.893 C23  TQ2 23 
TQ2 C24  C24  C 0 1 N N N 28.052 11.320 -6.160 -4.196 -0.900 0.194  C24  TQ2 24 
TQ2 C25  C25  C 0 1 N N N 25.984 10.068 -6.921 -4.668 0.557  -1.780 C25  TQ2 25 
TQ2 C26  C26  C 0 1 N N N 25.885 12.225 -2.794 -1.956 0.195  1.719  C26  TQ2 26 
TQ2 O27  O27  O 0 1 N N N 25.697 11.067 -2.453 -3.003 0.676  2.082  O27  TQ2 27 
TQ2 O28  O28  O 0 1 N N N 25.693 13.279 -1.972 -1.141 -0.390 2.610  O28  TQ2 28 
TQ2 H01  H01  H 0 1 N N N 23.256 17.856 -5.958 2.827  4.693  -0.221 H01  TQ2 29 
TQ2 H04  H04  H 0 1 N N N 28.084 17.532 -5.060 3.456  -0.206 -0.587 H04  TQ2 30 
TQ2 H05  H05  H 0 1 N N N 27.116 19.690 -5.763 5.348  1.316  -0.815 H05  TQ2 31 
TQ2 H06  H06  H 0 1 N N N 24.685 19.845 -6.227 5.031  3.747  -0.639 H06  TQ2 32 
TQ2 H11  H11  H 0 1 N N N 22.415 13.724 -5.086 -2.271 3.322  -0.498 H11  TQ2 33 
TQ2 H11A H11A H 0 0 N N N 23.595 12.437 -5.506 -2.392 2.431  1.039  H11A TQ2 34 
TQ2 H11B H11B H 0 0 N N N 23.304 12.862 -3.785 -1.649 4.048  1.003  H11B TQ2 35 
TQ2 H13  H13  H 0 1 N N N 27.446 12.679 -4.193 -1.354 -0.757 -0.094 H13  TQ2 36 
TQ2 H15  H15  H 0 1 N N N 28.831 15.112 -6.435 -0.141 -1.103 -2.021 H15  TQ2 37 
TQ2 H16  H16  H 0 1 N N N 31.208 14.725 -5.886 0.098  -3.546 -2.184 H16  TQ2 38 
TQ2 H19  H19  H 0 1 N N N 27.829 14.711 -2.282 2.261  -1.123 1.530  H19  TQ2 39 
TQ2 H20  H20  H 0 1 N N N 32.814 15.284 -3.274 2.326  -5.437 -1.124 H20  TQ2 40 
TQ2 H20A H20A H 0 0 N N N 32.441 13.667 -2.587 1.553  -5.622 0.469  H20A TQ2 41 
TQ2 H20B H20B H 0 0 N N N 32.826 13.833 -4.334 0.559  -5.614 -1.008 H20B TQ2 42 
TQ2 H21  H21  H 0 1 N N N 30.533 15.260 -0.843 3.746  -3.844 1.326  H21  TQ2 43 
TQ2 H21A H21A H 0 0 N N N 29.485 13.802 -0.779 2.652  -3.263 2.604  H21A TQ2 44 
TQ2 H21B H21B H 0 0 N N N 31.205 13.651 -1.274 2.298  -4.786 1.754  H21B TQ2 45 
TQ2 H23  H23  H 0 1 N N N 26.648 12.324 -8.277 -2.063 -1.654 -1.327 H23  TQ2 46 
TQ2 H23A H23A H 0 0 N N N 25.071 12.541 -7.446 -3.557 -1.885 -2.266 H23A TQ2 47 
TQ2 H23B H23B H 0 0 N N N 26.509 13.469 -6.900 -2.400 -0.616 -2.733 H23B TQ2 48 
TQ2 H24  H24  H 0 1 N N N 28.522 11.082 -7.126 -4.712 -0.191 0.841  H24  TQ2 49 
TQ2 H24A H24A H 0 0 N N N 28.418 12.294 -5.804 -4.908 -1.637 -0.179 H24A TQ2 50 
TQ2 H24B H24B H 0 0 N N N 28.308 10.542 -5.426 -3.413 -1.406 0.760  H24B TQ2 51 
TQ2 H25  H25  H 0 1 N N N 26.505 9.848  -7.864 -4.223 1.089  -2.620 H25  TQ2 52 
TQ2 H25A H25A H 0 0 N N N 26.156 9.249  -6.208 -5.380 -0.180 -2.152 H25A TQ2 53 
TQ2 H25B H25B H 0 0 N N N 24.905 10.166 -7.113 -5.185 1.266  -1.132 H25B TQ2 54 
TQ2 HO28 HO28 H 0 0 N N N 25.400 12.970 -1.123 -1.434 -0.402 3.532  HO28 TQ2 55 
# 
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 
TQ2 C06 C01  DOUB Y N 1  
TQ2 C01 C02  SING Y N 2  
TQ2 C01 H01  SING N N 3  
TQ2 C02 N07  SING Y N 4  
TQ2 C02 C03  DOUB Y N 5  
TQ2 C04 C03  SING Y N 6  
TQ2 C03 C10  SING Y N 7  
TQ2 C05 C04  DOUB Y N 8  
TQ2 C04 H04  SING N N 9  
TQ2 C06 C05  SING Y N 10 
TQ2 C05 H05  SING N N 11 
TQ2 C06 H06  SING N N 12 
TQ2 N07 C08  DOUB Y N 13 
TQ2 C08 C11  SING N N 14 
TQ2 C08 C09  SING Y N 15 
TQ2 C10 C09  DOUB Y N 16 
TQ2 C09 C13  SING N N 17 
TQ2 C10 C12  SING N N 18 
TQ2 C11 H11  SING N N 19 
TQ2 C11 H11A SING N N 20 
TQ2 C11 H11B SING N N 21 
TQ2 C15 C12  DOUB Y N 22 
TQ2 C12 C19  SING Y N 23 
TQ2 O14 C13  SING N N 24 
TQ2 C13 C26  SING N N 25 
TQ2 C13 H13  SING N N 26 
TQ2 C22 O14  SING N N 27 
TQ2 C15 C16  SING Y N 28 
TQ2 C15 H15  SING N N 29 
TQ2 C16 C17  DOUB Y N 30 
TQ2 C16 H16  SING N N 31 
TQ2 C17 C20  SING N N 32 
TQ2 C17 C18  SING Y N 33 
TQ2 C19 C18  DOUB Y N 34 
TQ2 C18 C21  SING N N 35 
TQ2 C19 H19  SING N N 36 
TQ2 C20 H20  SING N N 37 
TQ2 C20 H20A SING N N 38 
TQ2 C20 H20B SING N N 39 
TQ2 C21 H21  SING N N 40 
TQ2 C21 H21A SING N N 41 
TQ2 C21 H21B SING N N 42 
TQ2 C23 C22  SING N N 43 
TQ2 C25 C22  SING N N 44 
TQ2 C22 C24  SING N N 45 
TQ2 C23 H23  SING N N 46 
TQ2 C23 H23A SING N N 47 
TQ2 C23 H23B SING N N 48 
TQ2 C24 H24  SING N N 49 
TQ2 C24 H24A SING N N 50 
TQ2 C24 H24B SING N N 51 
TQ2 C25 H25  SING N N 52 
TQ2 C25 H25A SING N N 53 
TQ2 C25 H25B SING N N 54 
TQ2 C26 O27  DOUB N N 55 
TQ2 C26 O28  SING N N 56 
TQ2 O28 HO28 SING N N 57 
# 
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 
TQ2 SMILES           ACDLabs              12.01 "O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C"                                                                                            
TQ2 InChI            InChI                1.03  "InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1" 
TQ2 InChIKey         InChI                1.03  HGSMBBVZYWHGQB-QFIPXVFZSA-N                                                                                                                    
TQ2 SMILES_CANONICAL CACTVS               3.370 "Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O"                                                                                          
TQ2 SMILES           CACTVS               3.370 "Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O"                                                                                           
TQ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C"                                                                                         
TQ2 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(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 
TQ2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid"                      
TQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[4-(3,4-dimethylphenyl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TQ2 "Create component" 2012-03-08 RCSB 
# 
