data_DRH
# 
_chem_comp.id                                    DRH 
_chem_comp.name                                  "(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H36 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        452.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DRH 
_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        ? 
_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 
DRH CAB  CAB  C 0 1 N N N 19.957 20.967 17.201 -13.786 -2.333 8.778  CAB  DRH 1  
DRH CAO  CAO  C 0 1 N N N 19.055 19.969 17.936 -12.509 -1.804 8.135  CAO  DRH 2  
DRH CBG  CBG  C 0 1 N N S 19.809 18.716 18.392 -12.590 -0.336 7.683  CBG  DRH 3  
DRH CAZ  CAZ  C 0 1 N N N 18.936 17.933 19.380 -12.875 0.568  8.879  CAZ  DRH 4  
DRH OAE  OAE  O 0 1 N N N 19.404 17.692 20.503 -14.189 0.878  9.020  OAE  DRH 5  
DRH OAD  OAD  O 0 1 N N N 17.779 17.612 18.995 -12.018 0.986  9.649  OAD  DRH 6  
DRH CAC  CAC  C 0 1 N N N 21.094 19.113 19.123 -13.603 -0.096 6.563  CAC  DRH 7  
DRH OAX  OAX  O 0 1 N N N 20.217 17.938 17.256 -11.301 0.044  7.204  OAX  DRH 8  
DRH CBB  CBB  C 0 1 Y N N 19.390 17.184 16.465 -10.818 -0.629 6.124  CBB  DRH 9  
DRH CAK  CAK  C 0 1 Y N N 18.343 16.441 16.985 -11.082 -0.162 4.837  CAK  DRH 10 
DRH CAI  CAI  C 0 1 Y N N 17.564 15.626 16.151 -10.585 -0.851 3.730  CAI  DRH 11 
DRH CAJ  CAJ  C 0 1 Y N N 19.649 17.136 15.104 -10.057 -1.784 6.305  CAJ  DRH 12 
DRH CAH  CAH  C 0 1 Y N N 18.873 16.323 14.266 -9.561  -2.473 5.199  CAH  DRH 13 
DRH CBA  CBA  C 0 1 Y N N 17.835 15.578 14.793 -9.831  -1.997 3.925  CBA  DRH 14 
DRH CAT  CAT  C 0 1 N N N 17.037 14.642 13.865 -9.293  -2.742 2.727  CAT  DRH 15 
DRH CAV  CAV  C 0 1 N N N 15.521 14.704 14.044 -10.251 -3.813 2.213  CAV  DRH 16 
DRH NBF  NBF  N 0 1 N N S 14.850 15.834 13.370 -11.526 -3.260 1.775  NBF  DRH 17 
DRH CAU  CAU  C 0 1 N N N 13.390 15.775 13.208 -12.654 -3.324 2.696  CAU  DRH 18 
DRH CAS  CAS  C 0 1 N N N 12.702 15.156 14.428 -13.567 -4.497 2.337  CAS  DRH 19 
DRH CAR  CAR  C 0 1 N N N 11.242 14.835 14.119 -14.753 -4.585 3.300  CAR  DRH 20 
DRH CAQ  CAQ  C 0 1 N N N 10.597 14.302 15.400 -15.723 -5.723 2.969  CAQ  DRH 21 
DRH CAP  CAP  C 0 1 N N N 9.161  13.824 15.188 -16.869 -5.858 3.974  CAP  DRH 22 
DRH CAN  CAN  C 0 1 N N N 8.548  13.421 16.527 -17.812 -6.999 3.588  CAN  DRH 23 
DRH CAA  CAA  C 0 1 N N N 9.418  12.389 17.258 -18.971 -7.118 4.565  CAA  DRH 24 
DRH CBC  CBC  C 0 1 Y N N 15.470 16.713 12.587 -11.660 -2.674 0.517  CBC  DRH 25 
DRH OAY  OAY  O 0 1 Y N N 16.754 16.614 12.114 -12.897 -2.212 0.260  OAY  DRH 26 
DRH CBE  CBE  C 0 1 Y N N 16.890 17.619 11.197 -12.754 -1.705 -1.000 CBE  DRH 27 
DRH CAM  CAM  C 0 1 Y N N 17.928 17.998 10.362 -13.726 -1.091 -1.780 CAM  DRH 28 
DRH CAG  CAG  C 0 1 Y N N 17.764 19.065 9.483  -13.306 -0.661 -3.043 CAG  DRH 29 
DRH CAF  CAF  C 0 1 Y N N 16.551 19.759 9.443  -11.988 -0.846 -3.477 CAF  DRH 30 
DRH CAL  CAL  C 0 1 Y N N 15.513 19.378 10.280 -11.034 -1.471 -2.661 CAL  DRH 31 
DRH CBD  CBD  C 0 1 Y N N 15.676 18.310 11.155 -11.439 -1.908 -1.392 CBD  DRH 32 
DRH NAW  NAW  N 0 1 Y N N 14.844 17.731 12.015 -10.749 -2.540 -0.385 NAW  DRH 33 
DRH HAB1 1HAB H 0 0 N N N 20.173 21.821 17.860 -13.635 -3.365 9.112  HAB1 DRH 34 
DRH HAB2 2HAB H 0 0 N N N 20.899 20.473 16.921 -14.072 -1.738 9.650  HAB2 DRH 35 
DRH HAB3 3HAB H 0 0 N N N 19.446 21.324 16.294 -14.619 -2.334 8.069  HAB3 DRH 36 
DRH HAO1 1HAO H 0 0 N N N 18.638 20.466 18.824 -11.700 -1.908 8.870  HAO1 DRH 37 
DRH HAO2 2HAO H 0 0 N N N 18.269 19.650 17.235 -12.247 -2.453 7.291  HAO2 DRH 38 
DRH HOAE HOAE H 0 0 N N N 18.757 17.230 21.024 -14.413 1.459  9.777  HOAE DRH 39 
DRH HAC1 1HAC H 0 0 N N N 21.915 19.208 18.397 -14.624 -0.076 6.961  HAC1 DRH 40 
DRH HAC2 2HAC H 0 0 N N N 20.943 20.076 19.634 -13.577 -0.904 5.823  HAC2 DRH 41 
DRH HAC3 3HAC H 0 0 N N N 21.348 18.340 19.864 -13.428 0.853  6.048  HAC3 DRH 42 
DRH HAK  HAK  H 0 1 N N N 18.125 16.490 18.042 -11.673 0.737  4.689  HAK  DRH 43 
DRH HAI  HAI  H 0 1 N N N 16.757 15.039 16.565 -10.796 -0.480 2.731  HAI  DRH 44 
DRH HAJ  HAJ  H 0 1 N N N 20.451 17.727 14.688 -9.847  -2.152 7.306  HAJ  DRH 45 
DRH HAH  HAH  H 0 1 N N N 19.086 16.279 13.208 -8.969  -3.372 5.349  HAH  DRH 46 
DRH HAT1 1HAT H 0 0 N N N 17.357 13.610 14.073 -8.341  -3.211 3.008  HAT1 DRH 47 
DRH HAT2 2HAT H 0 0 N N N 17.244 14.970 12.836 -9.055  -2.032 1.925  HAT2 DRH 48 
DRH HAV1 1HAV H 0 0 N N N 15.318 14.792 15.121 -9.813  -4.320 1.347  HAV1 DRH 49 
DRH HAV2 2HAV H 0 0 N N N 15.120 13.790 13.583 -10.463 -4.567 2.978  HAV2 DRH 50 
DRH HAU1 1HAU H 0 0 N N N 13.010 16.798 13.072 -13.212 -2.383 2.643  HAU1 DRH 51 
DRH HAU2 2HAU H 0 0 N N N 13.169 15.144 12.335 -12.280 -3.434 3.720  HAU2 DRH 52 
DRH HAS1 1HAS H 0 0 N N N 13.224 14.227 14.702 -12.998 -5.434 2.371  HAS1 DRH 53 
DRH HAS2 2HAS H 0 0 N N N 12.738 15.876 15.259 -13.927 -4.372 1.310  HAS2 DRH 54 
DRH HAR1 1HAR H 0 0 N N N 10.720 15.743 13.784 -15.295 -3.632 3.310  HAR1 DRH 55 
DRH HAR2 2HAR H 0 0 N N N 11.177 14.085 13.317 -14.377 -4.744 4.318  HAR2 DRH 56 
DRH HAQ1 1HAQ H 0 0 N N N 11.195 13.452 15.761 -15.154 -6.661 2.948  HAQ1 DRH 57 
DRH HAQ2 2HAQ H 0 0 N N N 10.568 15.128 16.126 -16.130 -5.578 1.961  HAQ2 DRH 58 
DRH HAP1 1HAP H 0 0 N N N 8.567  14.637 14.745 -16.461 -6.042 4.975  HAP1 DRH 59 
DRH HAP2 2HAP H 0 0 N N N 9.163  12.956 14.513 -17.440 -4.924 4.021  HAP2 DRH 60 
DRH HAN1 1HAN H 0 0 N N N 8.456  14.317 17.158 -17.262 -7.947 3.568  HAN1 DRH 61 
DRH HAN2 2HAN H 0 0 N N N 7.564  12.969 16.334 -18.207 -6.831 2.580  HAN2 DRH 62 
DRH HAA1 1HAA H 0 0 N N N 9.626  11.543 16.587 -18.610 -7.320 5.579  HAA1 DRH 63 
DRH HAA2 2HAA H 0 0 N N N 10.366 12.858 17.561 -19.562 -6.197 4.587  HAA2 DRH 64 
DRH HAA3 3HAA H 0 0 N N N 8.886  12.027 18.150 -19.633 -7.939 4.270  HAA3 DRH 65 
DRH HAM  HAM  H 0 1 N N N 18.867 17.465 10.393 -14.743 -0.953 -1.434 HAM  DRH 66 
DRH HAG  HAG  H 0 1 N N N 18.574 19.357 8.831  -14.020 -0.172 -3.702 HAG  DRH 67 
DRH HAF  HAF  H 0 1 N N N 16.423 20.588 8.763  -11.698 -0.499 -4.466 HAF  DRH 68 
DRH HAL  HAL  H 0 1 N N N 14.575 19.913 10.252 -10.016 -1.611 -3.008 HAL  DRH 69 
# 
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 
DRH CAB CAO  SING N N 1  
DRH CAB HAB1 SING N N 2  
DRH CAB HAB2 SING N N 3  
DRH CAB HAB3 SING N N 4  
DRH CAO CBG  SING N N 5  
DRH CAO HAO1 SING N N 6  
DRH CAO HAO2 SING N N 7  
DRH CBG OAX  SING N N 8  
DRH CBG CAC  SING N N 9  
DRH CBG CAZ  SING N N 10 
DRH CAZ OAD  DOUB N N 11 
DRH CAZ OAE  SING N N 12 
DRH OAE HOAE SING N N 13 
DRH CAC HAC1 SING N N 14 
DRH CAC HAC2 SING N N 15 
DRH CAC HAC3 SING N N 16 
DRH OAX CBB  SING N N 17 
DRH CBB CAJ  DOUB Y N 18 
DRH CBB CAK  SING Y N 19 
DRH CAK CAI  DOUB Y N 20 
DRH CAK HAK  SING N N 21 
DRH CAI CBA  SING Y N 22 
DRH CAI HAI  SING N N 23 
DRH CAJ CAH  SING Y N 24 
DRH CAJ HAJ  SING N N 25 
DRH CAH CBA  DOUB Y N 26 
DRH CAH HAH  SING N N 27 
DRH CBA CAT  SING N N 28 
DRH CAT CAV  SING N N 29 
DRH CAT HAT1 SING N N 30 
DRH CAT HAT2 SING N N 31 
DRH CAV NBF  SING N N 32 
DRH CAV HAV1 SING N N 33 
DRH CAV HAV2 SING N N 34 
DRH NBF CBC  SING N N 35 
DRH NBF CAU  SING N N 36 
DRH CAU CAS  SING N N 37 
DRH CAU HAU1 SING N N 38 
DRH CAU HAU2 SING N N 39 
DRH CAS CAR  SING N N 40 
DRH CAS HAS1 SING N N 41 
DRH CAS HAS2 SING N N 42 
DRH CAR CAQ  SING N N 43 
DRH CAR HAR1 SING N N 44 
DRH CAR HAR2 SING N N 45 
DRH CAQ CAP  SING N N 46 
DRH CAQ HAQ1 SING N N 47 
DRH CAQ HAQ2 SING N N 48 
DRH CAP CAN  SING N N 49 
DRH CAP HAP1 SING N N 50 
DRH CAP HAP2 SING N N 51 
DRH CAN CAA  SING N N 52 
DRH CAN HAN1 SING N N 53 
DRH CAN HAN2 SING N N 54 
DRH CAA HAA1 SING N N 55 
DRH CAA HAA2 SING N N 56 
DRH CAA HAA3 SING N N 57 
DRH CBC NAW  DOUB Y N 58 
DRH CBC OAY  SING Y N 59 
DRH OAY CBE  SING Y N 60 
DRH CBE CAM  DOUB Y N 61 
DRH CBE CBD  SING Y N 62 
DRH CAM CAG  SING Y N 63 
DRH CAM HAM  SING N N 64 
DRH CAG CAF  DOUB Y N 65 
DRH CAG HAG  SING N N 66 
DRH CAF CAL  SING Y N 67 
DRH CAF HAF  SING N N 68 
DRH CAL CBD  DOUB Y N 69 
DRH CAL HAL  SING N N 70 
DRH CBD NAW  SING Y N 71 
# 
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 
DRH SMILES           ACDLabs              10.04 "O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC"                                                                                                                             
DRH SMILES_CANONICAL CACTVS               3.341 "CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2"                                                                                                                         
DRH SMILES           CACTVS               3.341 "CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2"                                                                                                                           
DRH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)c2nc3ccccc3o2"                                                                                                                     
DRH SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2"                                                                                                                             
DRH InChI            InChI                1.03  "InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1" 
DRH InChIKey         InChI                1.03  QPKIEBNVIOELIR-MHZLTWQESA-N                                                                                                                                                      
# 
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 
DRH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid"  
DRH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butanoic 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 
DRH "Create component"  2006-08-23 RCSB 
DRH "Modify descriptor" 2011-06-04 RCSB 
# 
