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 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 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 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" DPD InChI InChI 1.03 "InChI=1S/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 1.03 VSFIKHFVWBEFKU-MUUNZHRXSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DPD "Create component" 1999-07-08 RCSB DPD "Modify descriptor" 2011-06-04 RCSB #