data_6CA
# 
_chem_comp.id                                    6CA 
_chem_comp.name                                  
;4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPHENYL-4-CARBOXYLIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H31 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-25 
_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                        525.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6CA 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2FLM 
_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 
6CA O35  O35  O 0 1 N N N 19.608 43.747 36.206 -9.092  1.823  -2.678 O35  6CA 1  
6CA C33  C33  C 0 1 N N N 20.130 43.613 37.485 -9.257  0.842  -1.769 C33  6CA 2  
6CA O34  O34  O 0 1 N N N 19.725 44.392 38.398 -9.032  -0.313 -2.074 O34  6CA 3  
6CA C32  C32  C 0 1 Y N N 21.163 42.506 37.613 -9.708  1.169  -0.406 C32  6CA 4  
6CA C36  C36  C 0 1 Y N N 21.583 41.764 36.454 -10.096 2.474  -0.087 C36  6CA 5  
6CA C37  C37  C 0 1 Y N N 22.522 40.752 36.524 -10.516 2.774  1.190  C37  6CA 6  
6CA C38  C38  C 0 1 Y N N 23.076 40.436 37.754 -10.563 1.786  2.162  C38  6CA 7  
6CA C39  C39  C 0 1 Y N N 22.695 41.130 38.882 -10.190 0.492  1.863  C39  6CA 8  
6CA C31  C31  C 0 1 Y N N 21.785 42.129 38.863 -9.762  0.170  0.580  C31  6CA 9  
6CA N30  N30  N 0 1 N N N 21.382 42.886 40.048 -9.386  -1.131 0.276  N30  6CA 10 
6CA C27  C27  C 0 1 Y N N 21.332 42.362 41.378 -8.029  -1.465 0.188  C27  6CA 11 
6CA C28  C28  C 0 1 Y N N 21.508 43.192 42.478 -7.651  -2.783 -0.032 C28  6CA 12 
6CA C29  C29  C 0 1 Y N N 21.393 42.717 43.784 -6.312  -3.111 -0.118 C29  6CA 13 
6CA C26  C26  C 0 1 Y N N 21.042 40.978 41.644 -7.061  -0.478 0.320  C26  6CA 14 
6CA C25  C25  C 0 1 Y N N 20.928 40.489 42.931 -5.723  -0.809 0.239  C25  6CA 15 
6CA C24  C24  C 0 1 Y N N 21.108 41.384 44.038 -5.346  -2.125 0.014  C24  6CA 16 
6CA O23  O23  O 0 1 N N N 20.833 41.016 45.290 -4.028  -2.449 -0.071 O23  6CA 17 
6CA C22  C22  C 0 1 N N N 20.624 41.645 46.595 -3.292  -1.236 0.103  C22  6CA 18 
6CA C21  C21  C 0 1 N N N 21.474 42.508 47.549 -1.794  -1.532 0.018  C21  6CA 19 
6CA C20  C20  C 0 1 N N N 22.802 42.279 48.307 -1.006  -0.234 0.204  C20  6CA 20 
6CA C19  C19  C 0 1 N N N 23.033 41.269 49.476 0.493   -0.529 0.119  C19  6CA 21 
6CA C18  C18  C 0 1 N N N 21.995 41.358 50.632 1.280   0.769  0.305  C18  6CA 22 
6CA C17  C17  C 0 1 N N N 21.235 42.223 51.686 2.779   0.473  0.220  C17  6CA 23 
6CA O16  O16  O 0 1 N N N 21.225 41.661 53.010 3.515   1.686  0.394  O16  6CA 24 
6CA C11  C11  C 0 1 Y N N 21.374 41.920 54.370 4.831   1.362  0.309  C11  6CA 25 
6CA C12  C12  C 0 1 Y N N 21.921 43.083 54.938 5.798   2.350  0.442  C12  6CA 26 
6CA C13  C13  C 0 1 Y N N 21.928 43.216 56.347 7.134   2.025  0.356  C13  6CA 27 
6CA C10  C10  C 0 1 Y N N 20.849 40.930 55.226 5.208   0.043  0.089  C10  6CA 28 
6CA C9   C9   C 0 1 Y N N 20.851 41.056 56.613 6.543   -0.288 -0.002 C9   6CA 29 
6CA C8   C8   C 0 1 Y N N 21.394 42.209 57.190 7.516   0.702  0.136  C8   6CA 30 
6CA C5   C5   C 0 1 Y N N 21.400 42.315 58.582 8.952   0.349  0.042  C5   6CA 31 
6CA C6   C6   C 0 1 Y N N 20.273 42.758 59.278 9.420   -0.830 0.625  C6   6CA 32 
6CA C7   C7   C 0 1 Y N N 20.261 42.837 60.675 10.753  -1.159 0.539  C7   6CA 33 
6CA C4   C4   C 0 1 Y N N 22.540 41.945 59.330 9.836   1.195  -0.629 C4   6CA 34 
6CA C3   C3   C 0 1 Y N N 22.530 42.020 60.737 11.171  0.871  -0.712 C3   6CA 35 
6CA C2   C2   C 0 1 Y N N 21.370 42.417 61.413 11.639  -0.313 -0.134 C2   6CA 36 
6CA C1   C1   C 0 1 N N N 21.297 42.459 62.912 13.069  -0.665 -0.227 C1   6CA 37 
6CA O14  O14  O 0 1 N N N 21.691 41.345 63.608 13.477  -1.691 0.280  O14  6CA 38 
6CA O15  O15  O 0 1 N N N 20.906 43.431 63.548 13.923  0.152  -0.876 O15  6CA 39 
6CA H34  H34  H 0 1 N N N 19.080 44.991 38.041 ?       ?      ?      H34  6CA 40 
6CA H36  H36  H 0 1 N N N 21.149 42.006 35.495 -10.062 3.247  -0.840 H36  6CA 41 
6CA H37  H37  H 0 1 N N N 22.819 40.216 35.634 -10.812 3.783  1.435  H37  6CA 42 
6CA H38  H38  H 0 1 N N N 23.807 39.645 37.829 -10.895 2.031  3.160  H38  6CA 43 
6CA H39  H39  H 0 1 N N N 23.145 40.863 39.827 -10.229 -0.271 2.626  H39  6CA 44 
6CA H30  H30  H 0 1 N N N 21.122 43.843 39.918 -10.063 -1.809 0.125  H30  6CA 45 
6CA H28  H28  H 0 1 N N N 21.740 44.234 42.317 -8.403  -3.551 -0.135 H28  6CA 46 
6CA H29  H29  H 0 1 N N N 21.528 43.398 44.611 -6.018  -4.136 -0.289 H29  6CA 47 
6CA H26  H26  H 0 1 N N N 20.910 40.301 40.813 -7.355  0.547  0.490  H26  6CA 48 
6CA H25  H25  H 0 1 N N N 20.706 39.446 43.102 -4.970  -0.041 0.342  H25  6CA 49 
6CA H221 1H22 H 0 0 N N N 20.716 40.717 47.178 -3.523  -0.808 1.079  H221 6CA 50 
6CA H222 2H22 H 0 0 N N N 19.780 42.317 46.383 -3.568  -0.528 -0.679 H222 6CA 51 
6CA H211 1H21 H 0 0 N N N 20.815 42.408 48.424 -1.563  -1.960 -0.958 H211 6CA 52 
6CA H212 2H21 H 0 0 N N N 21.718 43.375 46.917 -1.518  -2.240 0.800  H212 6CA 53 
6CA H201 1H20 H 0 0 N N N 22.886 43.232 48.850 -1.237  0.195  1.180  H201 6CA 54 
6CA H202 2H20 H 0 0 N N N 23.507 41.956 47.527 -1.282  0.474  -0.578 H202 6CA 55 
6CA H191 1H19 H 0 0 N N N 24.011 41.518 49.915 0.724   -0.957 -0.856 H191 6CA 56 
6CA H192 2H19 H 0 0 N N N 22.980 40.254 49.056 0.768   -1.237 0.901  H192 6CA 57 
6CA H181 1H18 H 0 0 N N N 22.785 41.145 51.367 1.049   1.197  1.281  H181 6CA 58 
6CA H182 2H18 H 0 0 N N N 21.119 40.994 50.076 1.005   1.477  -0.476 H182 6CA 59 
6CA H171 1H17 H 0 0 N N N 20.187 42.282 51.356 3.010   0.045  -0.755 H171 6CA 60 
6CA H172 2H17 H 0 0 N N N 21.728 43.205 51.738 3.055   -0.235 1.002  H172 6CA 61 
6CA H12  H12  H 0 1 N N N 22.329 43.862 54.310 5.502   3.375  0.613  H12  6CA 62 
6CA H13  H13  H 0 1 N N N 22.350 44.106 56.791 7.886   2.794  0.459  H13  6CA 63 
6CA H10  H10  H 0 1 N N N 20.428 40.037 54.788 4.453   -0.723 -0.013 H10  6CA 64 
6CA H9   H9   H 0 1 N N N 20.439 40.275 57.234 6.835   -1.313 -0.174 H9   6CA 65 
6CA H6   H6   H 0 1 N N N 19.391 43.046 58.725 8.735   -1.484 1.145  H6   6CA 66 
6CA H7   H7   H 0 1 N N N 19.391 43.224 61.184 11.114  -2.072 0.989  H7   6CA 67 
6CA H4   H4   H 0 1 N N N 23.427 41.602 58.819 9.473   2.107  -1.080 H4   6CA 68 
6CA H3   H3   H 0 1 N N N 23.420 41.770 61.296 11.855  1.526  -1.231 H3   6CA 69 
6CA H14  H14  H 0 1 N N N 21.596 41.503 64.540 ?       ?      ?      H14  6CA 70 
# 
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 
6CA O35 C33  DOUB N N 1  
6CA C33 O34  SING N N 2  
6CA C33 C32  SING N N 3  
6CA O34 H34  SING N N 4  
6CA C32 C36  SING Y N 5  
6CA C32 C31  DOUB Y N 6  
6CA C36 C37  DOUB Y N 7  
6CA C36 H36  SING N N 8  
6CA C37 C38  SING Y N 9  
6CA C37 H37  SING N N 10 
6CA C38 C39  DOUB Y N 11 
6CA C38 H38  SING N N 12 
6CA C39 C31  SING Y N 13 
6CA C39 H39  SING N N 14 
6CA C31 N30  SING N N 15 
6CA N30 C27  SING N N 16 
6CA N30 H30  SING N N 17 
6CA C27 C28  SING Y N 18 
6CA C27 C26  DOUB Y N 19 
6CA C28 C29  DOUB Y N 20 
6CA C28 H28  SING N N 21 
6CA C29 C24  SING Y N 22 
6CA C29 H29  SING N N 23 
6CA C26 C25  SING Y N 24 
6CA C26 H26  SING N N 25 
6CA C25 C24  DOUB Y N 26 
6CA C25 H25  SING N N 27 
6CA C24 O23  SING N N 28 
6CA O23 C22  SING N N 29 
6CA C22 C21  SING N N 30 
6CA C22 H221 SING N N 31 
6CA C22 H222 SING N N 32 
6CA C21 C20  SING N N 33 
6CA C21 H211 SING N N 34 
6CA C21 H212 SING N N 35 
6CA C20 C19  SING N N 36 
6CA C20 H201 SING N N 37 
6CA C20 H202 SING N N 38 
6CA C19 C18  SING N N 39 
6CA C19 H191 SING N N 40 
6CA C19 H192 SING N N 41 
6CA C18 C17  SING N N 42 
6CA C18 H181 SING N N 43 
6CA C18 H182 SING N N 44 
6CA C17 O16  SING N N 45 
6CA C17 H171 SING N N 46 
6CA C17 H172 SING N N 47 
6CA O16 C11  SING N N 48 
6CA C11 C12  SING Y N 49 
6CA C11 C10  DOUB Y N 50 
6CA C12 C13  DOUB Y N 51 
6CA C12 H12  SING N N 52 
6CA C13 C8   SING Y N 53 
6CA C13 H13  SING N N 54 
6CA C10 C9   SING Y N 55 
6CA C10 H10  SING N N 56 
6CA C9  C8   DOUB Y N 57 
6CA C9  H9   SING N N 58 
6CA C8  C5   SING N N 59 
6CA C5  C6   SING Y N 60 
6CA C5  C4   DOUB Y N 61 
6CA C6  C7   DOUB Y N 62 
6CA C6  H6   SING N N 63 
6CA C7  C2   SING Y N 64 
6CA C7  H7   SING N N 65 
6CA C4  C3   SING Y N 66 
6CA C4  H4   SING N N 67 
6CA C3  C2   DOUB Y N 68 
6CA C3  H3   SING N N 69 
6CA C2  C1   SING N N 70 
6CA C1  O14  SING N N 71 
6CA C1  O15  DOUB N N 72 
6CA O14 H14  SING N N 73 
# 
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 
6CA SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)c4ccc(OCCCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4                                                                                                                                           
6CA InChI            InChI                1.02b InChI=1/C32H31NO6/c34-31(35)25-11-9-23(10-12-25)24-13-17-27(18-14-24)38-21-5-1-2-6-22-39-28-19-15-26(16-20-28)33-30-8-4-3-7-29(30)32(36)37/h3-4,7-20,33H,1-2,5-6,21-22H2,(H,34,35)(H,36,37)/f/h34,36H 
6CA InChIKey         InChI                1.02b OREPXZDJHRAREJ-XWQTZBKQCJ                                                                                                                                                                             
6CA SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2                                                                                                                                           
6CA SMILES           CACTVS               3.341 OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2                                                                                                                                           
6CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O                                                                                                                                       
6CA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O                                                                                                                                       
# 
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 
6CA "SYSTEMATIC NAME" ACDLabs              10.04 
;4'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid
;
6CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[6-[4-(4-carboxyphenyl)phenoxy]hexoxy]phenyl]amino]benzoic acid"          
# 
