data_PET
# 
_chem_comp.id                                    PET 
_chem_comp.name                                  1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C18 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        342.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PET 
_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        166D 
_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 
PET C1     C1     C 0 1 Y N N 9.877  24.853 5.862  -0.489 0.544  3.712  C1     PET 1  
PET C2     C2     C 0 1 Y N N 10.943 24.016 5.430  0.417  1.497  4.159  C2     PET 2  
PET C3     C3     C 0 1 Y N N 11.810 24.433 4.380  1.160  1.264  5.295  C3     PET 3  
PET C4     C4     C 0 1 Y N N 11.627 25.677 3.735  1.002  0.068  5.998  C4     PET 4  
PET C5     C5     C 0 1 Y N N 10.577 26.500 4.173  0.094  -0.889 5.543  C5     PET 5  
PET C6     C6     C 0 1 Y N N 9.712  26.091 5.223  -0.649 -0.647 4.408  C6     PET 6  
PET C7     C7     C 0 1 N N N 12.397 26.051 2.628  1.799  -0.185 7.218  C7     PET 7  
PET CA     CA     C 0 1 N N N 9.329  23.401 7.629  -2.048 -0.370 2.393  CA     PET 8  
PET CB     CB     C 0 1 N N N 8.482  23.298 8.873  -2.902 -0.171 1.139  CB     PET 9  
PET "C1'"  "C1'"  C 0 1 Y N N 8.951  19.600 13.598 -0.498 -0.546 -3.703 "C1'"  PET 10 
PET "C2'"  "C2'"  C 0 1 Y N N 10.329 19.417 13.796 0.402  -1.505 -4.151 "C2'"  PET 11 
PET "C3'"  "C3'"  C 0 1 Y N N 10.800 18.667 14.902 1.145  -1.276 -5.289 "C3'"  PET 12 
PET "C4'"  "C4'"  C 0 1 Y N N 9.900  18.083 15.800 0.992  -0.080 -5.991 "C4'"  PET 13 
PET "C5'"  "C5'"  C 0 1 Y N N 8.514  18.259 15.603 0.086  0.880  -5.538 "C5'"  PET 14 
PET "C6'"  "C6'"  C 0 1 Y N N 8.051  19.015 14.505 -0.656 0.643  -4.403 "C6'"  PET 15 
PET "C7'"  "C7'"  C 0 1 N N N 10.341 17.304 16.861 1.788  0.169  -7.213 "C7'"  PET 16 
PET "CA'"  "CA'"  C 0 1 N N N 9.196  20.855 11.590 -2.050 0.377  -2.382 "CA'"  PET 17 
PET "CB'"  "CB'"  C 0 1 N N N 8.289  21.736 10.729 -2.903 0.183  -1.127 "CB'"  PET 18 
PET N1     N1     N 0 1 N N N 12.267 27.267 2.127  2.650  0.707  7.638  N1     PET 19 
PET N2     N2     N 0 1 N N N 13.158 25.164 2.002  1.641  -1.366 7.910  N2     PET 20 
PET "N1'"  "N1'"  N 0 1 N N N 9.604  17.133 17.958 2.633  -0.728 -7.634 "N1'"  PET 21 
PET "N2'"  "N2'"  N 0 1 N N N 11.532 16.683 16.799 1.636  1.351  -7.905 "N2'"  PET 22 
PET O1     O1     O 0 1 N N N 8.970  24.538 6.860  -1.220 0.777  2.592  O1     PET 23 
PET "O1'"  "O1'"  O 0 1 N N N 8.362  20.315 12.586 -1.228 -0.775 -2.582 "O1'"  PET 24 
PET O2     O2     O 0 1 N N N 9.013  22.203 9.599  -2.051 0.003  0.005  O2     PET 25 
PET H2     H2     H 0 1 N N N 11.098 23.036 5.912  0.539  2.422  3.615  H2     PET 26 
PET H3     H3     H 0 1 N N N 12.639 23.779 4.060  1.864  2.005  5.642  H3     PET 27 
PET H5     H5     H 0 1 N N N 10.430 27.479 3.686  -0.030 -1.815 6.084  H5     PET 28 
PET H6     H6     H 0 1 N N N 8.891  26.751 5.550  -1.354 -1.386 4.058  H6     PET 29 
PET HA1    1HA    H 0 1 N N N 10.417 23.396 7.871  -1.422 -1.253 2.269  HA1    PET 30 
PET HA2    2HA    H 0 1 N N N 9.285  22.465 7.023  -2.698 -0.503 3.258  HA2    PET 31 
PET HB1    1HB    H 0 1 N N N 8.430  24.244 9.460  -3.534 -1.046 0.988  HB1    PET 32 
PET HB2    2HB    H 0 1 N N N 7.389  23.212 8.666  -3.529 0.711  1.263  HB2    PET 33 
PET "H2'"  "H2'"  H 0 1 N N N 11.042 19.862 13.082 0.519  -2.430 -3.607 "H2'"  PET 34 
PET "H3'"  "H3'"  H 0 1 N N N 11.882 18.535 15.066 1.845  -2.021 -5.636 "H3'"  PET 35 
PET "H5'"  "H5'"  H 0 1 N N N 7.794  17.806 16.305 -0.033 1.807  -6.079 "H5'"  PET 36 
PET "H6'"  "H6'"  H 0 1 N N N 6.967  19.151 14.353 -1.357 1.386  -4.052 "H6'"  PET 37 
PET "HA'1" "1HA'" H 0 0 N N N 9.755  20.085 11.008 -2.700 0.514  -3.246 "HA'1" PET 38 
PET "HA'2" "2HA'" H 0 0 N N N 10.087 21.389 11.993 -1.418 1.256  -2.259 "HA'2" PET 39 
PET "HB'1" "1HB'" H 0 0 N N N 7.347  21.214 10.439 -3.535 -0.696 -1.249 "HB'1" PET 40 
PET "HB'2" "2HB'" H 0 0 N N N 7.835  22.570 11.312 -3.530 1.062  -0.974 "HB'2" PET 41 
PET HN1    HN1    H 0 1 N N N 13.029 27.823 2.513  2.761  1.538  7.151  HN1    PET 42 
PET HN21   1HN2   H 0 0 N N N 13.719 25.436 1.195  2.163  -1.533 8.710  HN21   PET 43 
PET HN22   2HN2   H 0 0 N N N 12.570 24.376 1.729  1.004  -2.029 7.600  HN22   PET 44 
PET "HN1'" "'HN1" H 0 0 N N N 9.208  17.556 17.118 3.156  -0.564 -8.435 "HN1'" PET 45 
PET "HN'1" "1HN'" H 0 0 N N N 11.856 16.110 17.578 2.158  1.514  -8.706 "HN'1" PET 46 
PET "HN'2" "2HN'" H 0 0 N N N 12.247 17.381 16.594 1.007  2.019  -7.591 "HN'2" PET 47 
# 
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 
PET C1    C2     DOUB Y N 1  
PET C1    C6     SING Y N 2  
PET C1    O1     SING N N 3  
PET C2    C3     SING Y N 4  
PET C2    H2     SING N N 5  
PET C3    C4     DOUB Y N 6  
PET C3    H3     SING N N 7  
PET C4    C5     SING Y N 8  
PET C4    C7     SING N N 9  
PET C5    C6     DOUB Y N 10 
PET C5    H5     SING N N 11 
PET C6    H6     SING N N 12 
PET C7    N1     DOUB N N 13 
PET C7    N2     SING N N 14 
PET CA    CB     SING N N 15 
PET CA    O1     SING N N 16 
PET CA    HA1    SING N N 17 
PET CA    HA2    SING N N 18 
PET CB    O2     SING N N 19 
PET CB    HB1    SING N N 20 
PET CB    HB2    SING N N 21 
PET "C1'" "C2'"  DOUB Y N 22 
PET "C1'" "C6'"  SING Y N 23 
PET "C1'" "O1'"  SING N N 24 
PET "C2'" "C3'"  SING Y N 25 
PET "C2'" "H2'"  SING N N 26 
PET "C3'" "C4'"  DOUB Y N 27 
PET "C3'" "H3'"  SING N N 28 
PET "C4'" "C5'"  SING Y N 29 
PET "C4'" "C7'"  SING N N 30 
PET "C5'" "C6'"  DOUB Y N 31 
PET "C5'" "H5'"  SING N N 32 
PET "C6'" "H6'"  SING N N 33 
PET "C7'" "N1'"  DOUB N E 34 
PET "C7'" "N2'"  SING N N 35 
PET "CA'" "CB'"  SING N N 36 
PET "CA'" "O1'"  SING N N 37 
PET "CA'" "HA'1" SING N N 38 
PET "CA'" "HA'2" SING N N 39 
PET "CB'" O2     SING N N 40 
PET "CB'" "HB'1" SING N N 41 
PET "CB'" "HB'2" SING N N 42 
PET N1    HN1    SING N N 43 
PET N2    HN21   SING N N 44 
PET N2    HN22   SING N N 45 
PET "N1'" "HN1'" SING N N 46 
PET "N2'" "HN'1" SING N N 47 
PET "N2'" "HN'2" SING N N 48 
# 
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 
PET SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(=[N@H])N)CCOCCOc2ccc(C(=[N@H])N)cc2                                                                                                              
PET InChI            InChI                1.02b InChI=1/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)/f/h19,21H,20,22H2/b19-17+,21-18? 
PET InChIKey         InChI                1.02b RUGJWTYDBUIXNX-FREUPTFWDH                                                                                                                                      
PET SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                        
PET SMILES           CACTVS               3.341 NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1                                                                                                                        
PET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)/N                                                                                                                  
PET SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)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 
PET "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-[oxybis(ethane-2,1-diyloxy)]dibenzenecarboximidamide"          
PET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide 
# 
