data_28P
# 
_chem_comp.id                                    28P 
_chem_comp.name                                  "N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-12 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        327.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     28P 
_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        3FHE 
_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 
28P CAQ  CAQ  C 0 1 Y N N 24.112 86.403 -3.943 -6.695 -0.031 0.794  CAQ  28P 1  
28P CAR  CAR  C 0 1 Y N N 23.800 85.577 -5.004 -7.289 -1.045 1.523  CAR  28P 2  
28P CAS  CAS  C 0 1 Y N N 23.528 84.240 -4.788 -7.227 -2.349 1.069  CAS  28P 3  
28P CAT  CAT  C 0 1 Y N N 23.563 83.729 -3.495 -6.571 -2.640 -0.112 CAT  28P 4  
28P CAU  CAU  C 0 1 Y N N 23.880 84.555 -2.430 -5.978 -1.626 -0.841 CAU  28P 5  
28P CAP  CAP  C 0 1 Y N N 24.168 85.897 -2.657 -6.039 -0.322 -0.387 CAP  28P 6  
28P CAO  CAO  C 0 1 N N N 24.500 86.841 -1.484 -5.396 0.784  -1.184 CAO  28P 7  
28P CAN  CAN  C 0 1 Y N N 25.949 86.705 -0.979 -3.970 0.966  -0.731 CAN  28P 8  
28P CAV  CAV  C 0 1 Y N N 26.177 86.068 0.210  -2.956 0.252  -1.340 CAV  28P 9  
28P CAW  CAW  C 0 1 Y N N 27.456 85.930 0.709  -1.648 0.417  -0.927 CAW  28P 10 
28P CAM  CAM  C 0 1 Y N N 27.011 87.241 -1.683 -3.679 1.853  0.289  CAM  28P 11 
28P CAL  CAL  C 0 1 Y N N 28.306 87.115 -1.206 -2.372 2.023  0.705  CAL  28P 12 
28P CAK  CAK  C 0 1 Y N N 28.525 86.465 -0.007 -1.353 1.302  0.100  CAK  28P 13 
28P OAJ  OAJ  O 0 1 N N N 29.790 86.370 0.438  -0.068 1.468  0.507  OAJ  28P 14 
28P CAI  CAI  C 0 1 N N N 29.994 85.630 1.701  0.930  0.693  -0.161 CAI  28P 15 
28P CAH  CAH  C 0 1 N N N 31.498 85.309 1.741  2.305  1.012  0.430  CAH  28P 16 
28P CAG  CAG  C 0 1 N N N 32.090 84.836 0.381  3.372  0.182  -0.285 CAG  28P 17 
28P N1   N1   N 0 1 N N N 33.207 83.884 0.549  4.692  0.488  0.282  N1   28P 18 
28P CAX  CAX  C 0 1 N N N 34.310 84.364 1.392  5.079  1.877  -0.004 CAX  28P 19 
28P CAB  CAB  C 0 1 N N N 33.648 83.342 -0.756 5.708  -0.453 -0.209 CAB  28P 20 
28P CAC  CAC  C 0 1 N N N 34.858 84.077 -1.286 7.003  -0.265 0.584  CAC  28P 21 
28P CAD  CAD  C 0 1 N N N 35.302 83.490 -2.649 8.045  -1.230 0.080  CAD  28P 22 
28P OAF  OAF  O 0 1 N N N 34.467 83.154 -3.519 7.779  -1.990 -0.821 OAF  28P 23 
28P OAE  OAE  O 0 1 N N N 36.509 83.370 -2.865 9.268  -1.245 0.632  OAE  28P 24 
28P HAQ  HAQ  H 0 1 N N N 24.313 87.450 -4.118 -6.747 0.989  1.146  HAQ  28P 25 
28P HAR  HAR  H 0 1 N N N 23.768 85.977 -6.007 -7.801 -0.818 2.446  HAR  28P 26 
28P HAS  HAS  H 0 1 N N N 23.289 83.594 -5.620 -7.691 -3.141 1.639  HAS  28P 27 
28P HAT  HAT  H 0 1 N N N 23.343 82.686 -3.321 -6.522 -3.659 -0.466 HAT  28P 28 
28P HAU  HAU  H 0 1 N N N 23.904 84.159 -1.426 -5.466 -1.854 -1.764 HAU  28P 29 
28P HAO  HAO  H 0 1 N N N 24.351 87.876 -1.824 -5.411 0.524  -2.243 HAO  28P 30 
28P HAOA HAOA H 0 0 N N N 23.837 86.570 -0.649 -5.948 1.711  -1.030 HAOA 28P 31 
28P HAV  HAV  H 0 1 N N N 25.343 85.667 0.767  -3.186 -0.437 -2.140 HAV  28P 32 
28P HAW  HAW  H 0 1 N N N 27.626 85.414 1.642  -0.856 -0.142 -1.403 HAW  28P 33 
28P HAM  HAM  H 0 1 N N N 26.830 87.762 -2.612 -4.472 2.414  0.760  HAM  28P 34 
28P HAL  HAL  H 0 1 N N N 29.136 87.521 -1.766 -2.145 2.716  1.502  HAL  28P 35 
28P HAI  HAI  H 0 1 N N N 29.699 86.241 2.567  0.715  -0.368 -0.029 HAI  28P 36 
28P HAIA HAIA H 0 0 N N N 29.379 84.719 1.746  0.926  0.935  -1.224 HAIA 28P 37 
28P HAH  HAH  H 0 1 N N N 32.031 86.223 2.041  2.520  2.072  0.298  HAH  28P 38 
28P HAHA HAHA H 0 0 N N N 31.626 84.477 2.449  2.308  0.770  1.493  HAHA 28P 39 
28P HAG  HAG  H 0 1 N N N 31.293 84.340 -0.192 3.158  -0.878 -0.153 HAG  28P 40 
28P HAGA HAGA H 0 0 N N N 32.480 85.722 -0.141 3.369  0.424  -1.348 HAGA 28P 41 
28P HAX  HAX  H 0 1 N N N 35.215 84.484 0.779  4.345  2.555  0.432  HAX  28P 42 
28P HAXA HAXA H 0 0 N N N 34.037 85.333 1.836  6.060  2.077  0.428  HAXA 28P 43 
28P HAXB HAXB H 0 0 N N N 34.504 83.635 2.192  5.119  2.028  -1.082 HAXB 28P 44 
28P HAB  HAB  H 0 1 N N N 33.907 82.281 -0.628 5.349  -1.474 -0.082 HAB  28P 45 
28P HABA HABA H 0 0 N N N 32.826 83.467 -1.476 5.898  -0.263 -1.265 HABA 28P 46 
28P HAC  HAC  H 0 1 N N N 34.604 85.139 -1.418 7.362  0.756  0.456  HAC  28P 47 
28P HACA HACA H 0 0 N N N 35.683 83.966 -0.567 6.813  -0.454 1.640  HACA 28P 48 
28P HOAE HOAE H 0 0 N N N 36.641 83.009 -3.734 9.903  -1.882 0.275  HOAE 28P 49 
# 
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 
28P CAR CAQ  DOUB Y N 1  
28P CAQ CAP  SING Y N 2  
28P CAQ HAQ  SING N N 3  
28P CAR CAS  SING Y N 4  
28P CAR HAR  SING N N 5  
28P CAS CAT  DOUB Y N 6  
28P CAS HAS  SING N N 7  
28P CAT CAU  SING Y N 8  
28P CAT HAT  SING N N 9  
28P CAP CAU  DOUB Y N 10 
28P CAU HAU  SING N N 11 
28P CAP CAO  SING N N 12 
28P CAO CAN  SING N N 13 
28P CAO HAO  SING N N 14 
28P CAO HAOA SING N N 15 
28P CAM CAN  DOUB Y N 16 
28P CAN CAV  SING Y N 17 
28P CAV CAW  DOUB Y N 18 
28P CAV HAV  SING N N 19 
28P CAK CAW  SING Y N 20 
28P CAW HAW  SING N N 21 
28P CAM CAL  SING Y N 22 
28P CAM HAM  SING N N 23 
28P CAL CAK  DOUB Y N 24 
28P CAL HAL  SING N N 25 
28P CAK OAJ  SING N N 26 
28P OAJ CAI  SING N N 27 
28P CAI CAH  SING N N 28 
28P CAI HAI  SING N N 29 
28P CAI HAIA SING N N 30 
28P CAG CAH  SING N N 31 
28P CAH HAH  SING N N 32 
28P CAH HAHA SING N N 33 
28P CAG N1   SING N N 34 
28P CAG HAG  SING N N 35 
28P CAG HAGA SING N N 36 
28P CAB N1   SING N N 37 
28P N1  CAX  SING N N 38 
28P CAX HAX  SING N N 39 
28P CAX HAXA SING N N 40 
28P CAX HAXB SING N N 41 
28P CAC CAB  SING N N 42 
28P CAB HAB  SING N N 43 
28P CAB HABA SING N N 44 
28P CAD CAC  SING N N 45 
28P CAC HAC  SING N N 46 
28P CAC HACA SING N N 47 
28P OAF CAD  DOUB N N 48 
28P OAE CAD  SING N N 49 
28P OAE HOAE SING N N 50 
# 
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 
28P SMILES           ACDLabs              10.04 "O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2"                                                                                         
28P SMILES_CANONICAL CACTVS               3.341 "CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O"                                                                                         
28P SMILES           CACTVS               3.341 "CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O"                                                                                         
28P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O"                                                                                     
28P SMILES           "OpenEye OEToolkits" 1.5.0 "CN(CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O"                                                                                         
28P InChI            InChI                1.03  "InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)" 
28P InChIKey         InChI                1.03  HSXNVULMYZGNGF-UHFFFAOYSA-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 
28P "SYSTEMATIC NAME" ACDLabs              10.04 "N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine"               
28P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic 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 
28P "Create component"     2008-12-12 RCSB 
28P "Modify aromatic_flag" 2011-06-04 RCSB 
28P "Modify descriptor"    2011-06-04 RCSB 
# 
