data_DRJ
# 
_chem_comp.id                                    DRJ 
_chem_comp.name                                  "(2R)-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                     2006-08-24 
_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                     DRJ 
_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 
DRJ CAB  CAB  C 0 1 N N N 20.846 20.195 21.242 2.862   -0.021  -0.792 CAB  DRJ 1  
DRJ CAO  CAO  C 0 1 N N N 21.195 19.343 20.018 3.096   -0.424  -2.243 CAO  DRJ 2  
DRJ CBG  CBG  C 0 1 N N R 19.978 18.666 19.381 1.811   -0.753  -3.023 CBG  DRJ 3  
DRJ CAZ  CAZ  C 0 1 N N N 19.314 17.769 20.431 2.155   -1.152  -4.456 CAZ  DRJ 4  
DRJ OAE  OAE  O 0 1 N N N 20.050 16.929 20.994 2.922   -0.237  -5.101 OAE  DRJ 5  
DRJ OAD  OAD  O 0 1 N N N 18.095 17.935 20.649 1.783   -2.189  -4.992 OAD  DRJ 6  
DRJ CAC  CAC  C 0 1 N N N 18.985 19.715 18.869 0.946   -1.819  -2.351 CAC  DRJ 7  
DRJ OAX  OAX  O 0 1 N N N 20.457 17.871 18.287 1.042   0.444   -3.125 OAX  DRJ 8  
DRJ CBB  CBB  C 0 1 Y N N 19.584 17.250 17.444 -0.123  0.373   -3.825 CBB  DRJ 9  
DRJ CAK  CAK  C 0 1 Y N N 18.359 16.752 17.889 -1.311  0.044   -3.172 CAK  DRJ 10 
DRJ CAI  CAI  C 0 1 Y N N 17.479 16.150 16.998 -2.505  -0.027  -3.890 CAI  DRJ 11 
DRJ CAJ  CAJ  C 0 1 Y N N 19.930 17.123 16.103 -0.130  0.632   -5.196 CAJ  DRJ 12 
DRJ CAH  CAH  C 0 1 Y N N 19.050 16.521 15.206 -1.324  0.561   -5.914 CAH  DRJ 13 
DRJ CBA  CBA  C 0 1 Y N N 17.822 16.045 15.651 -2.496  0.233   -5.251 CBA  DRJ 14 
DRJ CAT  CAT  C 0 1 N N N 16.810 15.516 14.637 -3.788  0.157   -6.027 CAT  DRJ 15 
DRJ CAV  CAV  C 0 1 N N N 15.827 16.631 14.268 -4.063  -1.235  -6.592 CAV  DRJ 16 
DRJ NBF  NBF  N 0 1 N N N 15.246 16.356 12.950 -4.185  -2.246  -5.551 NBF  DRJ 17 
DRJ CAU  CAU  C 0 1 N N N 13.913 15.734 12.838 -3.023  -3.078  -5.263 CAU  DRJ 18 
DRJ CAS  CAS  C 0 1 N N N 13.573 14.968 14.119 -3.157  -4.436  -5.953 CAS  DRJ 19 
DRJ CAR  CAR  C 0 1 N N N 12.180 14.332 14.080 -1.941  -5.320  -5.669 CAR  DRJ 20 
DRJ CAQ  CAQ  C 0 1 N N N 11.814 13.812 15.475 -2.034  -6.709  -6.307 CAQ  DRJ 21 
DRJ CAP  CAP  C 0 1 N N N 10.323 13.470 15.575 -0.787  -7.567  -6.086 CAP  DRJ 22 
DRJ CAN  CAN  C 0 1 N N N 9.932  13.298 17.047 -0.940  -8.944  -6.733 CAN  DRJ 23 
DRJ CAA  CAA  C 0 1 N N N 8.559  12.635 17.180 0.284   -9.813  -6.488 CAA  DRJ 24 
DRJ CBC  CBC  C 0 1 Y N N 15.986 16.651 11.888 -5.374  -2.406  -4.841 CBC  DRJ 25 
DRJ OAY  OAY  O 0 1 Y N N 17.257 17.137 11.994 -5.330  -3.381  -3.915 OAY  DRJ 26 
DRJ CBE  CBE  C 0 1 Y N N 17.726 17.281 10.721 -6.587  -3.326  -3.385 CBE  DRJ 27 
DRJ CAM  CAM  C 0 1 Y N N 18.935 17.728 10.213 -7.113  -4.118  -2.371 CAM  DRJ 28 
DRJ CAG  CAG  C 0 1 Y N N 19.136 17.774 8.831  -8.439  -3.847  -2.018 CAG  DRJ 29 
DRJ CAF  CAF  C 0 1 Y N N 18.121 17.371 7.977  -9.174  -2.839  -2.654 CAF  DRJ 30 
DRJ CAL  CAL  C 0 1 Y N N 16.903 16.920 8.495  -8.608  -2.060  -3.674 CAL  DRJ 31 
DRJ CBD  CBD  C 0 1 Y N N 16.702 16.873 9.864  -7.280  -2.319  -4.040 CBD  DRJ 32 
DRJ NAW  NAW  N 0 1 Y N N 15.662 16.497 10.610 -6.467  -1.737  -4.983 NAW  DRJ 33 
DRJ HAB1 1HAB H 0 0 N N N 20.762 19.548 22.128 3.815   0.240   -0.319 HAB1 DRJ 34 
DRJ HAB2 2HAB H 0 0 N N N 21.637 20.941 21.407 2.203   0.849   -0.718 HAB2 DRJ 35 
DRJ HAB3 3HAB H 0 0 N N N 19.888 20.707 21.071 2.422   -0.841  -0.216 HAB3 DRJ 36 
DRJ HAO1 1HAO H 0 0 N N N 21.897 18.558 20.335 3.612   0.409   -2.740 HAO1 DRJ 37 
DRJ HAO2 2HAO H 0 0 N N N 21.627 20.017 19.263 3.788   -1.274  -2.264 HAO2 DRJ 38 
DRJ HOAE HOAE H 0 0 N N N 19.539 16.429 21.620 3.163   -0.455  -6.025 HOAE DRJ 39 
DRJ HAC1 1HAC H 0 0 N N N 18.747 20.421 19.678 0.125   -2.125  -3.011 HAC1 DRJ 40 
DRJ HAC2 2HAC H 0 0 N N N 19.432 20.261 18.025 0.479   -1.434  -1.437 HAC2 DRJ 41 
DRJ HAC3 3HAC H 0 0 N N N 18.063 19.215 18.536 1.520   -2.715  -2.098 HAC3 DRJ 42 
DRJ HAK  HAK  H 0 1 N N N 18.093 16.835 18.932 -1.312  -0.158  -2.105 HAK  DRJ 43 
DRJ HAI  HAI  H 0 1 N N N 16.533 15.765 17.348 -3.425  -0.284  -3.372 HAI  DRJ 44 
DRJ HAJ  HAJ  H 0 1 N N N 20.884 17.492 15.756 0.792   0.890   -5.711 HAJ  DRJ 45 
DRJ HAH  HAH  H 0 1 N N N 19.322 16.424 14.165 -1.319  0.764   -6.981 HAH  DRJ 46 
DRJ HAT1 1HAT H 0 0 N N N 16.259 14.671 15.076 -3.742  0.880   -6.851 HAT1 DRJ 47 
DRJ HAT2 2HAT H 0 0 N N N 17.338 15.179 13.733 -4.623  0.478   -5.390 HAT2 DRJ 48 
DRJ HAV1 1HAV H 0 0 N N N 16.359 17.594 14.240 -5.009  -1.233  -7.143 HAV1 DRJ 49 
DRJ HAV2 2HAV H 0 0 N N N 15.025 16.675 15.020 -3.270  -1.557  -7.275 HAV2 DRJ 50 
DRJ HAU1 1HAU H 0 0 N N N 13.160 16.520 12.676 -2.940  -3.214  -4.179 HAU1 DRJ 51 
DRJ HAU2 2HAU H 0 0 N N N 13.916 15.032 11.991 -2.117  -2.566  -5.605 HAU2 DRJ 52 
DRJ HAS1 1HAS H 0 0 N N N 14.316 14.168 14.251 -3.261  -4.294  -7.036 HAS1 DRJ 53 
DRJ HAS2 2HAS H 0 0 N N N 13.587 15.688 14.950 -4.070  -4.931  -5.601 HAS2 DRJ 54 
DRJ HAR1 1HAR H 0 0 N N N 11.442 15.085 13.765 -1.801  -5.422  -4.586 HAR1 DRJ 55 
DRJ HAR2 2HAR H 0 0 N N N 12.180 13.495 13.366 -1.041  -4.827  -6.058 HAR2 DRJ 56 
DRJ HAQ1 1HAQ H 0 0 N N N 12.400 12.904 15.680 -2.192  -6.579  -7.385 HAQ1 DRJ 57 
DRJ HAQ2 2HAQ H 0 0 N N N 12.038 14.601 16.208 -2.917  -7.233  -5.921 HAQ2 DRJ 58 
DRJ HAP1 1HAP H 0 0 N N N 9.731  14.284 15.132 0.089   -7.059  -6.508 HAP1 DRJ 59 
DRJ HAP2 2HAP H 0 0 N N N 10.126 12.533 15.033 -0.603  -7.694  -5.013 HAP2 DRJ 60 
DRJ HAN1 1HAN H 0 0 N N N 10.683 12.666 17.544 -1.092  -8.834  -7.812 HAN1 DRJ 61 
DRJ HAN2 2HAN H 0 0 N N N 9.887  14.292 17.515 -1.826  -9.448  -6.329 HAN2 DRJ 62 
DRJ HAA1 1HAA H 0 0 N N N 8.330  12.476 18.244 1.183   -9.352  -6.910 HAA1 DRJ 63 
DRJ HAA2 2HAA H 0 0 N N N 7.793  13.286 16.733 0.447   -9.969  -5.417 HAA2 DRJ 64 
DRJ HAA3 3HAA H 0 0 N N N 8.568  11.667 16.658 0.153   -10.793 -6.958 HAA3 DRJ 65 
DRJ HAM  HAM  H 0 1 N N N 19.721 18.041 10.884 -6.536  -4.895  -1.886 HAM  DRJ 66 
DRJ HAG  HAG  H 0 1 N N N 20.077 18.122 8.430  -8.910  -4.432  -1.231 HAG  DRJ 67 
DRJ HAF  HAF  H 0 1 N N N 18.272 17.406 6.908  -10.203 -2.657  -2.353 HAF  DRJ 68 
DRJ HAL  HAL  H 0 1 N N N 16.116 16.607 7.825  -9.187  -1.283  -4.162 HAL  DRJ 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 
DRJ CAB CAO  SING N N 1  
DRJ CAB HAB1 SING N N 2  
DRJ CAB HAB2 SING N N 3  
DRJ CAB HAB3 SING N N 4  
DRJ CAO CBG  SING N N 5  
DRJ CAO HAO1 SING N N 6  
DRJ CAO HAO2 SING N N 7  
DRJ CBG OAX  SING N N 8  
DRJ CBG CAC  SING N N 9  
DRJ CBG CAZ  SING N N 10 
DRJ CAZ OAD  DOUB N N 11 
DRJ CAZ OAE  SING N N 12 
DRJ OAE HOAE SING N N 13 
DRJ CAC HAC1 SING N N 14 
DRJ CAC HAC2 SING N N 15 
DRJ CAC HAC3 SING N N 16 
DRJ OAX CBB  SING N N 17 
DRJ CBB CAJ  DOUB Y N 18 
DRJ CBB CAK  SING Y N 19 
DRJ CAK CAI  DOUB Y N 20 
DRJ CAK HAK  SING N N 21 
DRJ CAI CBA  SING Y N 22 
DRJ CAI HAI  SING N N 23 
DRJ CAJ CAH  SING Y N 24 
DRJ CAJ HAJ  SING N N 25 
DRJ CAH CBA  DOUB Y N 26 
DRJ CAH HAH  SING N N 27 
DRJ CBA CAT  SING N N 28 
DRJ CAT CAV  SING N N 29 
DRJ CAT HAT1 SING N N 30 
DRJ CAT HAT2 SING N N 31 
DRJ CAV NBF  SING N N 32 
DRJ CAV HAV1 SING N N 33 
DRJ CAV HAV2 SING N N 34 
DRJ NBF CBC  SING N N 35 
DRJ NBF CAU  SING N N 36 
DRJ CAU CAS  SING N N 37 
DRJ CAU HAU1 SING N N 38 
DRJ CAU HAU2 SING N N 39 
DRJ CAS CAR  SING N N 40 
DRJ CAS HAS1 SING N N 41 
DRJ CAS HAS2 SING N N 42 
DRJ CAR CAQ  SING N N 43 
DRJ CAR HAR1 SING N N 44 
DRJ CAR HAR2 SING N N 45 
DRJ CAQ CAP  SING N N 46 
DRJ CAQ HAQ1 SING N N 47 
DRJ CAQ HAQ2 SING N N 48 
DRJ CAP CAN  SING N N 49 
DRJ CAP HAP1 SING N N 50 
DRJ CAP HAP2 SING N N 51 
DRJ CAN CAA  SING N N 52 
DRJ CAN HAN1 SING N N 53 
DRJ CAN HAN2 SING N N 54 
DRJ CAA HAA1 SING N N 55 
DRJ CAA HAA2 SING N N 56 
DRJ CAA HAA3 SING N N 57 
DRJ CBC NAW  DOUB Y N 58 
DRJ CBC OAY  SING Y N 59 
DRJ OAY CBE  SING Y N 60 
DRJ CBE CBD  DOUB Y N 61 
DRJ CBE CAM  SING Y N 62 
DRJ CAM CAG  DOUB Y N 63 
DRJ CAM HAM  SING N N 64 
DRJ CAG CAF  SING Y N 65 
DRJ CAG HAG  SING N N 66 
DRJ CAF CAL  DOUB Y N 67 
DRJ CAF HAF  SING N N 68 
DRJ CAL CBD  SING Y N 69 
DRJ CAL HAL  SING N N 70 
DRJ 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 
DRJ SMILES           ACDLabs              10.04 "O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC"                                                                                                                             
DRJ SMILES_CANONICAL CACTVS               3.341 "CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2"                                                                                                                          
DRJ SMILES           CACTVS               3.341 "CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2"                                                                                                                           
DRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCN(CCc1ccc(cc1)O[C@](C)(CC)C(=O)O)c2nc3ccccc3o2"                                                                                                                          
DRJ SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2"                                                                                                                             
DRJ 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-/m1/s1" 
DRJ InChIKey         InChI                1.03  QPKIEBNVIOELIR-HHHXNRCGSA-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 
DRJ "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid"  
DRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-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 
DRJ "Create component"  2006-08-24 RCSB 
DRJ "Modify descriptor" 2011-06-04 RCSB 
# 
