data_1DX
# 
_chem_comp.id                                    1DX 
_chem_comp.name                                  
;4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H33 F4 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-14 
_chem_comp.pdbx_modified_date                    2013-11-15 
_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                        623.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1DX 
_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        4IAE 
_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 
1DX FAA  FAA  F 0 1 N N N 5.094  21.253 63.099 -6.480 -5.192 0.623  FAA  1DX 1  
1DX OAA  OAA  O 0 1 N N N 4.297  24.434 73.735 -7.877 5.039  1.258  OAA  1DX 2  
1DX CAB  CAB  C 0 1 Y N N 4.732  18.980 63.621 -4.121 -5.394 0.674  CAB  1DX 3  
1DX OAB  OAB  O 0 1 N N N 1.761  20.661 76.388 3.446  0.938  -2.491 OAB  1DX 4  
1DX CAC  CAC  C 0 1 Y N N 4.769  20.311 64.009 -5.262 -4.610 0.651  CAC  1DX 5  
1DX OAC  OAC  O 0 1 N N N 5.108  25.415 71.992 -6.871 6.967  1.650  OAC  1DX 6  
1DX CAD  CAD  C 0 1 Y N N 4.462  20.668 65.324 -5.155 -3.229 0.656  CAD  1DX 7  
1DX OAD  OAD  O 0 1 N N N 2.734  18.774 76.908 2.804  -0.974 -3.418 OAD  1DX 8  
1DX CAE  CAE  C 0 1 Y N N 4.381  18.018 64.568 -2.874 -4.799 0.703  CAE  1DX 9  
1DX FAE  FAE  F 0 1 N N N 1.626  12.487 76.078 7.674  3.134  0.949  FAE  1DX 10 
1DX CAG  CAG  C 0 1 Y N N 0.791  12.229 72.917 6.190  0.578  -0.288 CAG  1DX 11 
1DX CAH  CAH  C 0 1 Y N N 0.761  13.059 74.034 6.741  0.952  0.925  CAH  1DX 12 
1DX CAI  CAI  C 0 1 N N N 0.493  12.543 75.416 8.003  1.774  0.954  CAI  1DX 13 
1DX CAJ  CAJ  C 0 1 Y N N 1.064  12.779 71.665 5.034  -0.175 -0.320 CAJ  1DX 14 
1DX FAJ  FAJ  F 0 1 N N N -0.286 13.398 76.043 8.779  1.478  -0.172 FAJ  1DX 15 
1DX CAK  CAK  C 0 1 Y N N 1.250  14.952 72.624 4.981  -0.180 2.089  CAK  1DX 16 
1DX FAK  FAK  F 0 1 N N N -0.006 11.329 75.411 8.729  1.474  2.112  FAK  1DX 17 
1DX CAN  CAN  C 0 1 Y N N 1.691  16.086 70.128 2.566  -1.752 2.034  CAN  1DX 18 
1DX CAO  CAO  C 0 1 Y N N 1.830  13.953 69.107 2.618  -1.747 -0.376 CAO  1DX 19 
1DX CAP  CAP  C 0 1 Y N N 1.910  16.681 68.883 1.409  -2.504 2.001  CAP  1DX 20 
1DX CAQ  CAQ  C 0 1 Y N N 2.120  14.531 67.867 1.461  -2.499 -0.397 CAQ  1DX 21 
1DX CAR  CAR  C 0 1 Y N N 2.621  20.089 72.280 -1.254 -0.189 -2.879 CAR  1DX 22 
1DX CAS  CAS  C 0 1 Y N N 3.930  18.179 72.924 -0.629 1.895  -1.866 CAS  1DX 23 
1DX CAT  CAT  C 0 1 Y N N 2.286  20.261 73.631 0.075  -0.498 -3.081 CAT  1DX 24 
1DX CAU  CAU  C 0 1 Y N N 3.583  18.338 74.265 0.704  1.599  -2.062 CAU  1DX 25 
1DX CAV  CAV  C 0 1 N N N 5.743  22.931 70.777 -5.809 3.575  0.478  CAV  1DX 26 
1DX CAW  CAW  C 0 1 N N N 6.581  21.692 70.476 -4.491 2.919  0.061  CAW  1DX 27 
1DX CAX  CAX  C 0 1 N N N 5.402  23.021 72.247 -5.554 5.034  0.860  CAX  1DX 28 
1DX CBA  CBA  C 0 1 N N N 3.769  20.135 67.679 -3.793 -1.130 0.688  CBA  1DX 29 
1DX CBB  CBB  C 0 1 N N N 5.874  20.358 70.750 -4.746 1.460  -0.322 CBB  1DX 30 
1DX CBC  CBC  C 0 1 N N N 4.978  19.895 68.562 -3.597 -0.629 -0.744 CBC  1DX 31 
1DX CBD  CBD  C 0 1 N N N 2.511  16.591 66.454 -0.405 -3.700 0.759  CBD  1DX 32 
1DX CBE  CBE  C 0 1 N N N 3.930  18.904 70.485 -3.060 1.334  -2.055 CBE  1DX 33 
1DX OBF  OBF  O 0 1 N N N 3.699  17.348 66.722 -1.539 -2.831 0.737  OBF  1DX 34 
1DX CBG  CBG  C 0 1 N N N 4.845  24.380 72.630 -6.852 5.680  1.271  CBG  1DX 35 
1DX CBH  CBH  C 0 1 N N N 2.344  19.596 76.060 2.492  0.073  -2.886 CBH  1DX 36 
1DX CBI  CBI  C 0 1 Y N N 1.335  14.131 71.506 4.421  -0.559 0.871  CBI  1DX 37 
1DX CBJ  CBJ  C 0 1 Y N N 1.607  14.701 70.255 3.178  -1.368 0.842  CBJ  1DX 38 
1DX CBK  CBK  C 0 1 Y N N 2.174  15.909 67.757 0.858  -2.878 0.789  CBK  1DX 39 
1DX CBL  CBL  C 0 1 Y N N 3.485  19.053 71.939 -1.606 1.004  -2.273 CBL  1DX 40 
1DX CBM  CBM  C 0 1 Y N N 2.731  19.380 74.610 1.066  0.397  -2.673 CBM  1DX 41 
1DX CBN  CBN  C 0 1 Y N N 4.118  19.699 66.269 -3.909 -2.632 0.684  CBN  1DX 42 
1DX CBO  CBO  C 0 1 Y N N 4.056  18.367 65.870 -2.765 -3.417 0.709  CBO  1DX 43 
1DX NBP  NBP  N 0 1 N N N 4.647  20.110 69.979 -3.484 0.835  -0.740 NBP  1DX 44 
1DX CZD  CZD  C 0 1 Y N N 1.025  14.420 73.886 6.137  0.573  2.110  CZD  1DX 45 
1DX HAB  HAB  H 0 1 N N N 4.970  18.694 62.607 -4.206 -6.470 0.675  HAB  1DX 46 
1DX H2   H2   H 0 1 N N N 1.687  20.704 77.334 4.364  0.682  -2.652 H2   1DX 47 
1DX H3   H3   H 0 1 N N N 4.825  26.174 72.488 -7.727 7.338  1.905  H3   1DX 48 
1DX HAD  HAD  H 0 1 N N N 4.491  21.708 65.614 -6.045 -2.619 0.637  HAD  1DX 49 
1DX HAE  HAE  H 0 1 N N N 4.362  16.977 64.280 -1.984 -5.411 0.722  HAE  1DX 50 
1DX HAG  HAG  H 0 1 N N N 0.605  11.170 73.019 6.662  0.880  -1.211 HAG  1DX 51 
1DX HAJ  HAJ  H 0 1 N N N 1.065  12.137 70.797 4.604  -0.466 -1.268 HAJ  1DX 52 
1DX HAK  HAK  H 0 1 N N N 1.361  16.020 72.509 4.510  -0.474 3.016  HAK  1DX 53 
1DX HAN  HAN  H 0 1 N N N 1.585  16.708 71.004 2.993  -1.457 2.981  HAN  1DX 54 
1DX HAO  HAO  H 0 1 N N N 1.777  12.876 69.175 3.088  -1.452 -1.303 HAO  1DX 55 
1DX HAP  HAP  H 0 1 N N N 1.874  17.757 68.794 0.933  -2.802 2.924  HAP  1DX 56 
1DX HAQ  HAQ  H 0 1 N N N 2.300  13.908 67.004 1.026  -2.793 -1.341 HAQ  1DX 57 
1DX HAR  HAR  H 0 1 N N N 2.218  20.745 71.523 -2.022 -0.878 -3.198 HAR  1DX 58 
1DX HAS  HAS  H 0 1 N N N 4.564  17.351 72.642 -0.910 2.825  -1.394 HAS  1DX 59 
1DX HAT  HAT  H 0 1 N N N 1.667  21.098 73.918 0.348  -1.430 -3.554 HAT  1DX 60 
1DX HAU  HAU  H 0 1 N N N 3.968  17.667 75.018 1.466  2.296  -1.744 HAU  1DX 61 
1DX HAV  HAV  H 0 1 N N N 6.311  23.827 70.486 -6.513 3.535  -0.353 HAV  1DX 62 
1DX HAVA HAVA H 0 0 N N N 4.811  22.883 70.195 -6.226 3.042  1.333  HAVA 1DX 63 
1DX HAW  HAW  H 0 1 N N N 6.862  21.719 69.413 -4.075 3.451  -0.794 HAW  1DX 64 
1DX HAWA HAWA H 0 0 N N N 7.488  21.733 71.097 -3.787 2.959  0.892  HAWA 1DX 65 
1DX HAX  HAX  H 0 1 N N N 4.651  22.252 72.483 -4.850 5.074  1.691  HAX  1DX 66 
1DX HAXA HAXA H 0 0 N N N 6.314  22.835 72.833 -5.138 5.566  0.005  HAXA 1DX 67 
1DX HBA  HBA  H 0 1 N N N 2.915  19.549 68.049 -2.939 -0.833 1.297  HBA  1DX 68 
1DX HBAA HBAA H 0 0 N N N 3.510  21.204 67.685 -4.703 -0.696 1.103  HBAA 1DX 69 
1DX HBB  HBB  H 0 1 N N N 6.583  19.548 70.524 -5.149 0.924  0.538  HBB  1DX 70 
1DX HBBA HBBA H 0 0 N N N 5.612  20.329 71.818 -5.461 1.419  -1.143 HBBA 1DX 71 
1DX HBC  HBC  H 0 1 N N N 5.323  18.859 68.426 -2.687 -1.063 -1.159 HBC  1DX 72 
1DX HBCA HBCA H 0 0 N N N 5.780  20.589 68.271 -4.451 -0.926 -1.353 HBCA 1DX 73 
1DX HBD  HBD  H 0 1 N N N 1.692  17.256 66.144 -0.448 -4.331 1.647  HBD  1DX 74 
1DX HBDA HBDA H 0 0 N N N 2.698  15.847 65.666 -0.410 -4.327 -0.132 HBDA 1DX 75 
1DX HBE  HBE  H 0 1 N N N 4.602  18.037 70.409 -3.197 2.415  -2.095 HBE  1DX 76 
1DX HBEA HBEA H 0 0 N N N 3.041  18.734 69.860 -3.660 0.863  -2.833 HBEA 1DX 77 
1DX HZD  HZD  H 0 1 N N N 1.054  15.061 74.755 6.571  0.868  3.054  HZD  1DX 78 
# 
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 
1DX FAA CAC  SING N N 1  
1DX OAA CBG  DOUB N N 2  
1DX CAB CAC  DOUB Y N 3  
1DX CAB CAE  SING Y N 4  
1DX OAB CBH  SING N N 5  
1DX CAC CAD  SING Y N 6  
1DX OAC CBG  SING N N 7  
1DX CAD CBN  DOUB Y N 8  
1DX OAD CBH  DOUB N N 9  
1DX CAE CBO  DOUB Y N 10 
1DX FAE CAI  SING N N 11 
1DX CAG CAH  DOUB Y N 12 
1DX CAG CAJ  SING Y N 13 
1DX CAH CAI  SING N N 14 
1DX CAH CZD  SING Y N 15 
1DX CAI FAJ  SING N N 16 
1DX CAI FAK  SING N N 17 
1DX CAJ CBI  DOUB Y N 18 
1DX CAK CBI  SING Y N 19 
1DX CAK CZD  DOUB Y N 20 
1DX CAN CAP  DOUB Y N 21 
1DX CAN CBJ  SING Y N 22 
1DX CAO CAQ  SING Y N 23 
1DX CAO CBJ  DOUB Y N 24 
1DX CAP CBK  SING Y N 25 
1DX CAQ CBK  DOUB Y N 26 
1DX CAR CAT  DOUB Y N 27 
1DX CAR CBL  SING Y N 28 
1DX CAS CAU  SING Y N 29 
1DX CAS CBL  DOUB Y N 30 
1DX CAT CBM  SING Y N 31 
1DX CAU CBM  DOUB Y N 32 
1DX CAV CAW  SING N N 33 
1DX CAV CAX  SING N N 34 
1DX CAW CBB  SING N N 35 
1DX CAX CBG  SING N N 36 
1DX CBA CBC  SING N N 37 
1DX CBA CBN  SING N N 38 
1DX CBB NBP  SING N N 39 
1DX CBC NBP  SING N N 40 
1DX CBD OBF  SING N N 41 
1DX CBD CBK  SING N N 42 
1DX CBE CBL  SING N N 43 
1DX CBE NBP  SING N N 44 
1DX OBF CBO  SING N N 45 
1DX CBH CBM  SING N N 46 
1DX CBI CBJ  SING N N 47 
1DX CBN CBO  SING Y N 48 
1DX CAB HAB  SING N N 49 
1DX OAB H2   SING N N 50 
1DX OAC H3   SING N N 51 
1DX CAD HAD  SING N N 52 
1DX CAE HAE  SING N N 53 
1DX CAG HAG  SING N N 54 
1DX CAJ HAJ  SING N N 55 
1DX CAK HAK  SING N N 56 
1DX CAN HAN  SING N N 57 
1DX CAO HAO  SING N N 58 
1DX CAP HAP  SING N N 59 
1DX CAQ HAQ  SING N N 60 
1DX CAR HAR  SING N N 61 
1DX CAS HAS  SING N N 62 
1DX CAT HAT  SING N N 63 
1DX CAU HAU  SING N N 64 
1DX CAV HAV  SING N N 65 
1DX CAV HAVA SING N N 66 
1DX CAW HAW  SING N N 67 
1DX CAW HAWA SING N N 68 
1DX CAX HAX  SING N N 69 
1DX CAX HAXA SING N N 70 
1DX CBA HBA  SING N N 71 
1DX CBA HBAA SING N N 72 
1DX CBB HBB  SING N N 73 
1DX CBB HBBA SING N N 74 
1DX CBC HBC  SING N N 75 
1DX CBC HBCA SING N N 76 
1DX CBD HBD  SING N N 77 
1DX CBD HBDA SING N N 78 
1DX CBE HBE  SING N N 79 
1DX CBE HBEA SING N N 80 
1DX CZD HZD  SING N N 81 
# 
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 
1DX SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(c2ccc(cc2)C(F)(F)F)cc3" 
1DX InChI            InChI                1.03  
"InChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)" 
1DX InChIKey         InChI                1.03  CRQMDXFUKDWARU-UHFFFAOYSA-N 
1DX SMILES_CANONICAL CACTVS               3.370 "OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O" 
1DX SMILES           CACTVS               3.370 "OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O" 
1DX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O" 
1DX SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)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 
1DX "SYSTEMATIC NAME" ACDLabs              12.01 
;4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
;
1DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[2-[5-fluoranyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-(5-oxidanyl-5-oxidanylidene-pentyl)amino]methyl]benzoic 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 
1DX "Create component" 2012-12-14 RCSB 
1DX "Initial release"  2013-11-20 RCSB 
# 
