data_DPD
# 
_chem_comp.id                                    DPD 
_chem_comp.name                                  
;N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H48 N2 O2" 
_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                        516.757 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DPD 
_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        1QIV 
_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 
DPD C11  C11  C 0 1 Y N N 14.909 7.135  10.716 0.887  -0.276 8.273   C11  DPD 1  
DPD C12  C12  C 0 1 Y N N 15.998 7.058  9.818  1.750  0.803  8.269   C12  DPD 2  
DPD C13  C13  C 0 1 Y N N 16.024 7.819  8.637  2.560  1.045  9.363   C13  DPD 3  
DPD C14  C14  C 0 1 Y N N 14.959 8.672  8.332  2.507  0.207  10.461  C14  DPD 4  
DPD C15  C15  C 0 1 Y N N 13.871 8.762  9.210  1.644  -0.872 10.466  C15  DPD 5  
DPD C16  C16  C 0 1 Y N N 13.849 8.000  10.389 0.831  -1.111 9.374   C16  DPD 6  
DPD C21  C21  C 0 1 Y N N 15.744 5.057  11.847 -1.025 0.553  6.967   C21  DPD 7  
DPD C22  C22  C 0 1 Y N N 17.097 5.054  12.248 -2.360 0.272  7.191   C22  DPD 8  
DPD C23  C23  C 0 1 Y N N 17.892 3.908  12.094 -3.305 1.276  7.086   C23  DPD 9  
DPD C24  C24  C 0 1 Y N N 17.348 2.742  11.535 -2.914 2.561  6.758   C24  DPD 10 
DPD C25  C25  C 0 1 Y N N 16.007 2.726  11.131 -1.579 2.842  6.535   C25  DPD 11 
DPD C26  C26  C 0 1 Y N N 15.212 3.874  11.286 -0.634 1.839  6.644   C26  DPD 12 
DPD C1   C1   C 0 1 N N N 14.875 6.301  12.007 0.004  -0.540 7.081   C1   DPD 13 
DPD C2   C2   C 0 1 N N N 15.253 7.157  13.238 0.857  -0.572 5.812   C2   DPD 14 
DPD C3   C3   C 0 1 N N N 15.194 6.453  14.609 -0.039 -0.840 4.601   C3   DPD 15 
DPD N4   N4   N 0 1 N N N 16.367 6.672  15.494 0.779  -0.870 3.382   N4   DPD 16 
DPD C5   C5   C 0 1 N N N 17.111 7.946  15.336 -0.136 -1.130 2.264   C5   DPD 17 
DPD C6   C6   C 0 1 N N N 17.839 8.413  16.607 0.654  -1.175 0.955   C6   DPD 18 
DPD C7   C7   C 0 1 N N N 19.342 8.682  16.402 -0.300 -1.446 -0.208  C7   DPD 19 
DPD N8   N8   N 0 1 N N N 20.129 7.494  15.982 0.459  -1.489 -1.465  N8   DPD 20 
DPD C9   C9   C 0 1 N N R 20.290 6.377  16.952 -0.510 -1.750 -2.536  C9   DPD 21 
DPD C19  C19  C 0 1 N N N 21.770 5.996  17.183 -0.650 -3.260 -2.740  C19  DPD 22 
DPD C31  C31  C 0 1 Y N N 19.454 5.165  16.529 -0.030 -1.113 -3.815  C31  DPD 23 
DPD C32  C32  C 0 1 Y N N 19.925 4.253  15.555 -0.946 -0.669 -4.750  C32  DPD 24 
DPD C33  C33  C 0 1 Y N N 19.175 3.131  15.151 -0.507 -0.078 -5.924  C33  DPD 25 
DPD C34  C34  C 0 1 Y N N 17.888 2.883  15.732 0.856  0.056  -6.163  C34  DPD 26 
DPD C35  C35  C 0 1 Y N N 17.428 3.803  16.708 1.769  -0.390 -5.221  C35  DPD 27 
DPD C36  C36  C 0 1 Y N N 18.186 4.914  17.101 1.324  -0.974 -4.050  C36  DPD 28 
DPD O3   O3   O 0 1 N N N 19.781 2.343  14.191 -1.407 0.358  -6.845  O3   DPD 29 
DPD C41  C41  C 0 1 N N N 19.712 0.920  14.251 -2.706 0.071  -6.322  C41  DPD 30 
DPD C42  C42  C 0 1 N N N 19.397 0.314  12.878 -3.771 0.540  -7.316  C42  DPD 31 
DPD C43  C43  C 0 1 N N N 20.643 -0.165 12.131 -5.161 0.233  -6.756  C43  DPD 32 
DPD C44  C44  C 0 1 N N N 20.324 -0.932 10.846 -6.226 0.703  -7.749  C44  DPD 33 
DPD O4   O4   O 0 1 N N N 17.110 1.802  15.375 1.292  0.630  -7.316  O4   DPD 34 
DPD C51  C51  C 0 1 N N N 15.689 1.862  15.437 2.720  0.629  -7.264  C51  DPD 35 
DPD C52  C52  C 0 1 N N N 15.065 0.610  14.809 3.278  1.265  -8.538  C52  DPD 36 
DPD C53  C53  C 0 1 N N N 13.602 0.799  14.370 4.807  1.264  -8.482  C53  DPD 37 
DPD C54  C54  C 0 1 N N N 13.353 0.454  12.896 5.365  1.901  -9.757  C54  DPD 38 
DPD H12  H12  H 0 1 N N N 16.845 6.389  10.043 1.791  1.457  7.411   H12  DPD 39 
DPD H13  H13  H 0 1 N N N 16.882 7.746  7.947  3.235  1.888  9.359   H13  DPD 40 
DPD H14  H14  H 0 1 N N N 14.977 9.269  7.405  3.141  0.395  11.315  H14  DPD 41 
DPD H15  H15  H 0 1 N N N 13.029 9.434  8.972  1.603  -1.527 11.323  H15  DPD 42 
DPD H16  H16  H 0 1 N N N 12.984 8.082  11.069 0.156  -1.955 9.378   H16  DPD 43 
DPD H22  H22  H 0 1 N N N 17.540 5.962  12.689 -2.665 -0.731 7.447   H22  DPD 44 
DPD H23  H23  H 0 1 N N N 18.947 3.923  12.413 -4.348 1.056  7.260   H23  DPD 45 
DPD H24  H24  H 0 1 N N N 17.972 1.840  11.413 -3.652 3.345  6.676   H24  DPD 46 
DPD H25  H25  H 0 1 N N N 15.577 1.810  10.691 -1.274 3.846  6.279   H25  DPD 47 
DPD H26  H26  H 0 1 N N N 14.157 3.846  10.963 0.408  2.059  6.470   H26  DPD 48 
DPD H1   H1   H 0 1 N N N 13.832 5.950  12.192 -0.497 -1.500 7.206   H1   DPD 49 
DPD H22A 2H2  H 0 0 N N N 16.263 7.603  13.088 1.602  -1.364 5.894   H22A DPD 50 
DPD H21  1H2  H 0 1 N N N 14.625 8.078  13.261 1.359  0.387  5.687   H21  DPD 51 
DPD H32A 2H3  H 0 0 N N N 14.256 6.735  15.142 -0.784 -0.048 4.519   H32A DPD 52 
DPD H31  1H3  H 0 1 N N N 15.021 5.360  14.469 -0.541 -1.799 4.726   H31  DPD 53 
DPD H4   H4   H 0 1 N N N 17.013 5.888  15.398 1.381  -1.677 3.457   H4   DPD 54 
DPD H52  2H5  H 0 1 N N N 17.823 7.878  14.481 -0.880 -0.335 2.212   H52  DPD 55 
DPD H51  1H5  H 0 1 N N N 16.435 8.747  14.956 -0.637 -2.086 2.419   H51  DPD 56 
DPD H62  2H6  H 0 1 N N N 17.335 9.308  17.040 1.398  -1.970 1.008   H62  DPD 57 
DPD H61  1H6  H 0 1 N N N 17.680 7.687  17.438 1.155  -0.219 0.801   H61  DPD 58 
DPD H72  2H7  H 0 1 N N N 19.491 9.520  15.682 -1.043 -0.650 -0.261  H72  DPD 59 
DPD H71  1H7  H 0 1 N N N 19.783 9.135  17.319 -0.800 -2.401 -0.053  H71  DPD 60 
DPD H8   H8   H 0 1 N N N 21.050 7.798  15.669 1.059  -2.298 -1.413  H8   DPD 61 
DPD H9   H9   H 0 1 N N N 19.906 6.739  17.934 -1.477 -1.330 -2.261  H9   DPD 62 
DPD H193 3H19 H 0 0 N N N 21.890 5.159  17.909 0.317  -3.681 -3.015  H193 DPD 63 
DPD H192 2H19 H 0 0 N N N 22.278 5.764  16.218 -0.997 -3.721 -1.815  H192 DPD 64 
DPD H191 1H19 H 0 0 N N N 22.368 6.884  17.493 -1.370 -3.454 -3.535  H191 DPD 65 
DPD H32  H32  H 0 1 N N N 20.912 4.422  15.094 -2.005 -0.779 -4.564  H32  DPD 66 
DPD H35  H35  H 0 1 N N N 16.442 3.648  17.179 2.828  -0.283 -5.403  H35  DPD 67 
DPD H36  H36  H 0 1 N N N 17.781 5.596  17.867 2.037  -1.322 -3.317  H36  DPD 68 
DPD H412 2H41 H 0 0 N N N 20.642 0.484  14.685 -2.805 -1.002 -6.164  H412 DPD 69 
DPD H411 1H41 H 0 0 N N N 18.984 0.579  15.023 -2.839 0.592  -5.374  H411 DPD 70 
DPD H422 2H42 H 0 0 N N N 18.648 -0.507 12.969 -3.672 1.614  -7.474  H422 DPD 71 
DPD H421 1H42 H 0 0 N N N 18.810 1.028  12.254 -3.637 0.020  -8.264  H421 DPD 72 
DPD H432 2H43 H 0 0 N N N 21.330 0.687  11.922 -5.260 -0.840 -6.598  H432 DPD 73 
DPD H431 1H43 H 0 0 N N N 21.297 -0.770 12.800 -5.294 0.754  -5.808  H431 DPD 74 
DPD H443 3H44 H 0 0 N N N 21.232 -1.281 10.301 -7.216 0.484  -7.351  H443 DPD 75 
DPD H442 2H44 H 0 0 N N N 19.636 -1.784 11.054 -6.127 1.776  -7.907  H442 DPD 76 
DPD H441 1H44 H 0 0 N N N 19.669 -0.326 10.176 -6.093 0.182  -8.698  H441 DPD 77 
DPD H512 2H51 H 0 0 N N N 15.327 2.025  16.479 3.080  -0.396 -7.182  H512 DPD 78 
DPD H511 1H51 H 0 0 N N N 15.294 2.796  14.974 3.052  1.201  -6.397  H511 DPD 79 
DPD H522 2H52 H 0 0 N N N 15.686 0.246  13.957 2.918  2.291  -8.620  H522 DPD 80 
DPD H521 1H52 H 0 0 N N N 15.159 -0.262 15.496 2.946  0.694  -9.405  H521 DPD 81 
DPD H532 2H53 H 0 0 N N N 12.914 0.221  15.031 5.167  0.239  -8.400  H532 DPD 82 
DPD H531 1H53 H 0 0 N N N 13.253 1.833  14.596 5.139  1.836  -7.615  H531 DPD 83 
DPD H543 3H54 H 0 0 N N N 12.293 0.590  12.578 6.454  1.900  -9.717  H543 DPD 84 
DPD H542 2H54 H 0 0 N N N 14.040 1.031  12.234 5.032  1.329  -10.624 H542 DPD 85 
DPD H541 1H54 H 0 0 N N N 13.701 -0.580 12.669 5.005  2.926  -9.839  H541 DPD 86 
# 
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 
DPD C11 C12  DOUB Y N 1  
DPD C11 C16  SING Y N 2  
DPD C11 C1   SING N N 3  
DPD C12 C13  SING Y N 4  
DPD C12 H12  SING N N 5  
DPD C13 C14  DOUB Y N 6  
DPD C13 H13  SING N N 7  
DPD C14 C15  SING Y N 8  
DPD C14 H14  SING N N 9  
DPD C15 C16  DOUB Y N 10 
DPD C15 H15  SING N N 11 
DPD C16 H16  SING N N 12 
DPD C21 C22  DOUB Y N 13 
DPD C21 C26  SING Y N 14 
DPD C21 C1   SING N N 15 
DPD C22 C23  SING Y N 16 
DPD C22 H22  SING N N 17 
DPD C23 C24  DOUB Y N 18 
DPD C23 H23  SING N N 19 
DPD C24 C25  SING Y N 20 
DPD C24 H24  SING N N 21 
DPD C25 C26  DOUB Y N 22 
DPD C25 H25  SING N N 23 
DPD C26 H26  SING N N 24 
DPD C1  C2   SING N N 25 
DPD C1  H1   SING N N 26 
DPD C2  C3   SING N N 27 
DPD C2  H22A SING N N 28 
DPD C2  H21  SING N N 29 
DPD C3  N4   SING N N 30 
DPD C3  H32A SING N N 31 
DPD C3  H31  SING N N 32 
DPD N4  C5   SING N N 33 
DPD N4  H4   SING N N 34 
DPD C5  C6   SING N N 35 
DPD C5  H52  SING N N 36 
DPD C5  H51  SING N N 37 
DPD C6  C7   SING N N 38 
DPD C6  H62  SING N N 39 
DPD C6  H61  SING N N 40 
DPD C7  N8   SING N N 41 
DPD C7  H72  SING N N 42 
DPD C7  H71  SING N N 43 
DPD N8  C9   SING N N 44 
DPD N8  H8   SING N N 45 
DPD C9  C19  SING N N 46 
DPD C9  C31  SING N N 47 
DPD C9  H9   SING N N 48 
DPD C19 H193 SING N N 49 
DPD C19 H192 SING N N 50 
DPD C19 H191 SING N N 51 
DPD C31 C32  DOUB Y N 52 
DPD C31 C36  SING Y N 53 
DPD C32 C33  SING Y N 54 
DPD C32 H32  SING N N 55 
DPD C33 C34  DOUB Y N 56 
DPD C33 O3   SING N N 57 
DPD C34 C35  SING Y N 58 
DPD C34 O4   SING N N 59 
DPD C35 C36  DOUB Y N 60 
DPD C35 H35  SING N N 61 
DPD C36 H36  SING N N 62 
DPD O3  C41  SING N N 63 
DPD C41 C42  SING N N 64 
DPD C41 H412 SING N N 65 
DPD C41 H411 SING N N 66 
DPD C42 C43  SING N N 67 
DPD C42 H422 SING N N 68 
DPD C42 H421 SING N N 69 
DPD C43 C44  SING N N 70 
DPD C43 H432 SING N N 71 
DPD C43 H431 SING N N 72 
DPD C44 H443 SING N N 73 
DPD C44 H442 SING N N 74 
DPD C44 H441 SING N N 75 
DPD O4  C51  SING N N 76 
DPD C51 C52  SING N N 77 
DPD C51 H512 SING N N 78 
DPD C51 H511 SING N N 79 
DPD C52 C53  SING N N 80 
DPD C52 H522 SING N N 81 
DPD C52 H521 SING N N 82 
DPD C53 C54  SING N N 83 
DPD C53 H532 SING N N 84 
DPD C53 H531 SING N N 85 
DPD C54 H543 SING N N 86 
DPD C54 H542 SING N N 87 
DPD C54 H541 SING N N 88 
# 
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 
DPD SMILES           ACDLabs              10.04 O(c1cc(ccc1OCCCC)C(NCCCNCCC(c2ccccc2)c3ccccc3)C)CCCC                                                                                                                                              
DPD InChI            InChI                1.02b InChI=1/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1 
DPD InChIKey         InChI                1.02b VSFIKHFVWBEFKU-MUUNZHRXBM                                                                                                                                                                         
DPD SMILES_CANONICAL CACTVS               3.341 CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3                                                                                                                                           
DPD SMILES           CACTVS               3.341 CCCCOc1ccc(cc1OCCCC)[CH](C)NCCCNCCC(c2ccccc2)c3ccccc3                                                                                                                                             
DPD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3                                                                                                                                           
DPD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCOc1ccc(cc1OCCCC)C(C)NCCCNCCC(c2ccccc2)c3ccccc3                                                                                                                                                
# 
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 
DPD "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N'-(3,3-diphenylpropyl)propane-1,3-diamine" 
DPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine" 
# 
