data_009
# 
_chem_comp.id                                    009 
_chem_comp.name                                  (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H43 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-17 
_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                        605.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     009 
_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        3CKR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
009 C    C    C 0 1 N N N 30.075 7.267  10.416 -1.642 0.610  0.923  C    009 1  
009 O    O    O 0 1 N N N 31.213 7.724  10.253 -1.669 -0.047 1.941  O    009 2  
009 N    N    N 0 1 N N N 29.755 5.938  10.241 -0.795 0.279  -0.072 N    009 3  
009 CA   CA   C 0 1 N N S 30.742 4.882  9.846  0.169  -0.808 0.119  CA   009 4  
009 CB   CB   C 0 1 N N N 30.745 3.817  10.981 0.033  -1.817 -1.023 CB   009 5  
009 CG   CG   C 0 1 Y N N 31.101 4.478  12.284 -1.309 -2.497 -0.935 CG   009 6  
009 CD1  CD1  C 0 1 Y N N 30.239 4.398  13.392 -2.420 -1.914 -1.516 CD1  009 7  
009 CD2  CD2  C 0 1 Y N N 32.312 5.214  12.405 -1.429 -3.708 -0.278 CD2  009 8  
009 CE1  CE1  C 0 1 Y N N 30.572 5.037  14.599 -3.650 -2.538 -1.435 CE1  009 9  
009 CE2  CE2  C 0 1 Y N N 32.646 5.857  13.614 -2.659 -4.332 -0.197 CE2  009 10 
009 CZ   CZ   C 0 1 Y N N 31.769 5.766  14.715 -3.771 -3.746 -0.773 CZ   009 11 
009 C1   C1   C 0 1 N N R 30.374 4.286  8.478  1.588  -0.236 0.128  C1   009 12 
009 OG   OG   O 0 1 N N N 31.337 3.286  8.180  1.887  0.314  -1.157 OG   009 13 
009 C2   C2   C 0 1 N N N 30.434 5.344  7.385  2.585  -1.350 0.451  C2   009 14 
009 N2   N2   N 0 1 N N N 30.725 4.713  6.084  3.933  -0.779 0.577  N2   009 15 
009 C20  C20  C 0 1 N N N 30.886 5.651  4.962  4.919  -1.823 0.888  C20  009 16 
009 C21  C21  C 0 1 Y N N 32.318 6.102  4.960  6.287  -1.201 1.009  C21  009 17 
009 C22  C22  C 0 1 Y N N 32.661 7.469  5.077  6.730  -0.741 2.236  C22  009 18 
009 C23  C23  C 0 1 Y N N 34.024 7.861  5.093  7.984  -0.170 2.352  C23  009 19 
009 C24  C24  C 0 1 Y N N 35.053 6.879  4.994  8.799  -0.058 1.242  C24  009 20 
009 C25  C25  C 0 1 Y N N 34.722 5.491  4.877  8.357  -0.519 0.009  C25  009 21 
009 C26  C26  C 0 1 Y N N 33.350 5.125  4.862  7.098  -1.096 -0.103 C26  009 22 
009 N27  N27  N 0 1 N N N 35.715 4.518  4.782  9.178  -0.406 -1.116 N27  009 23 
009 C28  C28  C 0 1 N N N 36.576 4.239  5.926  10.507 0.199  -0.995 C28  009 24 
009 C29  C29  C 0 1 N N N 35.904 3.761  3.543  8.710  -0.893 -2.416 C29  009 25 
009 C30  C30  C 0 1 N N S 28.857 8.175  10.890 -2.560 1.795  0.766  C30  009 26 
009 N31  N31  N 0 1 N N N 27.647 7.796  10.146 -2.986 1.937  -0.634 N31  009 27 
009 C32  C32  C 0 1 N N N 26.603 7.862  11.001 -4.318 1.813  -0.704 C32  009 28 
009 O33  O33  O 0 1 N N N 25.434 7.619  10.700 -4.936 1.888  -1.748 O33  009 29 
009 N34  N34  N 0 1 N N N 26.982 8.275  12.320 -4.906 1.598  0.480  N34  009 30 
009 C35  C35  C 0 1 N N N 28.413 7.902  12.339 -3.878 1.563  1.531  C35  009 31 
009 C36  C36  C 0 1 N N N 26.092 7.820  13.450 -6.345 1.426  0.694  C36  009 32 
009 C41  C41  C 0 1 Y N N 26.438 6.543  14.181 -6.713 -0.022 0.495  C41  009 33 
009 C42  C42  C 0 1 Y N N 26.109 5.279  13.630 -6.807 -0.867 1.584  C42  009 34 
009 C43  C43  C 0 1 Y N N 27.102 6.599  15.438 -6.962 -0.503 -0.777 C43  009 35 
009 C44  C44  C 0 1 Y N N 27.435 5.412  16.128 -7.299 -1.831 -0.960 C44  009 36 
009 C45  C45  C 0 1 Y N N 26.439 4.093  14.314 -7.144 -2.195 1.402  C45  009 37 
009 C46  C46  C 0 1 Y N N 27.107 4.159  15.566 -7.387 -2.678 0.129  C46  009 38 
009 C51  C51  C 0 1 N N N 29.224 9.702  10.607 -1.873 3.073  1.251  C51  009 39 
009 C52  C52  C 0 1 Y N N 27.633 12.385 12.947 1.648  3.125  -0.110 C52  009 40 
009 C53  C53  C 0 1 Y N N 26.501 12.782 12.186 1.497  3.910  -1.237 C53  009 41 
009 C54  C54  C 0 1 Y N N 26.258 12.195 10.918 0.255  4.424  -1.560 C54  009 42 
009 C55  C55  C 0 1 Y N N 27.135 11.205 10.398 -0.836 4.153  -0.754 C55  009 43 
009 C56  C56  C 0 1 Y N N 28.275 10.787 11.146 -0.684 3.368  0.373  C56  009 44 
009 C57  C57  C 0 1 Y N N 28.514 11.395 12.431 0.558  2.854  0.696  C57  009 45 
009 HN   HN   H 0 1 N N N 28.805 5.661  10.387 -0.823 0.759  -0.914 HN   009 46 
009 HA   HA   H 0 1 N N N 31.754 5.297  9.730  -0.028 -1.306 1.069  HA   009 47 
009 HB   HB   H 0 1 N N N 29.747 3.362  11.061 0.115  -1.298 -1.978 HB   009 48 
009 HBA  HBA  H 0 1 N N N 31.485 3.036  10.751 0.824  -2.563 -0.945 HBA  009 49 
009 HD1  HD1  H 0 1 N N N 29.316 3.843  13.315 -2.325 -0.970 -2.033 HD1  009 50 
009 HD2  HD2  H 0 1 N N N 32.983 5.281  11.561 -0.560 -4.166 0.172  HD2  009 51 
009 HE1  HE1  H 0 1 N N N 29.903 4.968  15.444 -4.518 -2.082 -1.888 HE1  009 52 
009 HE2  HE2  H 0 1 N N N 33.567 6.415  13.697 -2.753 -5.278 0.316  HE2  009 53 
009 HZ   HZ   H 0 1 N N N 32.016 6.255  15.645 -4.732 -4.233 -0.710 HZ   009 54 
009 H1   H1   H 0 1 N N N 29.352 3.882  8.518  1.660  0.547  0.883  H1   009 55 
009 HOG  HOG  H 0 1 N N N 31.552 3.318  7.255  1.843  -0.327 -1.879 HOG  009 56 
009 H2   H2   H 0 1 N N N 29.465 5.862  7.328  2.304  -1.829 1.389  H2   009 57 
009 H2A  H2A  H 0 1 N N N 31.232 6.063  7.623  2.577  -2.089 -0.351 H2A  009 58 
009 HN2  HN2  H 0 1 N N N 31.580 4.202  6.178  4.191  -0.275 -0.257 HN2  009 59 
009 H20  H20  H 0 1 N N N 30.643 5.152  4.012  4.654  -2.305 1.829  H20  009 60 
009 H20A H20A H 0 0 N N N 30.208 6.510  5.073  4.927  -2.565 0.089  H20A 009 61 
009 H22  H22  H 0 1 N N N 31.884 8.215  5.154  6.095  -0.827 3.105  H22  009 62 
009 H23  H23  H 0 1 N N N 34.283 8.906  5.180  8.327  0.189  3.311  H23  009 63 
009 H24  H24  H 0 1 N N N 36.089 7.184  5.007  9.778  0.389  1.334  H24  009 64 
009 H26  H26  H 0 1 N N N 33.083 4.082  4.774  6.753  -1.459 -1.060 H26  009 65 
009 H28  H28  H 0 1 N N N 37.621 4.169  5.590  11.238 -0.575 -0.763 H28  009 66 
009 H28A H28A H 0 0 N N N 36.481 5.051  6.663  10.773 0.681  -1.935 H28A 009 67 
009 H28B H28B H 0 0 N N N 36.275 3.287  6.388  10.497 0.940  -0.196 H28B 009 68 
009 H29  H29  H 0 1 N N N 35.951 4.456  2.692  8.192  -0.090 -2.940 H29  009 69 
009 H29A H29A H 0 0 N N N 36.842 3.189  3.602  9.563  -1.222 -3.009 H29A 009 70 
009 H29B H29B H 0 0 N N N 35.060 3.069  3.404  8.027  -1.729 -2.267 H29B 009 71 
009 HN31 HN31 H 0 0 N N N 27.604 7.536  9.181  -2.395 2.095  -1.387 HN31 009 72 
009 H35  H35  H 0 1 N N N 28.556 6.847  12.617 -3.868 0.590  2.023  H35  009 73 
009 H35A H35A H 0 0 N N N 28.996 8.464  13.083 -4.045 2.359  2.257  H35A 009 74 
009 H36  H36  H 0 1 N N N 26.107 8.623  14.201 -6.600 1.730  1.709  H36  009 75 
009 H36A H36A H 0 0 N N N 25.128 7.603  12.966 -6.894 2.042  -0.018 H36A 009 76 
009 H42  H42  H 0 1 N N N 25.601 5.225  12.678 -6.616 -0.490 2.578  H42  009 77 
009 H43  H43  H 0 1 N N N 27.354 7.557  15.868 -6.893 0.159  -1.628 H43  009 78 
009 H44  H44  H 0 1 N N N 27.939 5.463  17.082 -7.494 -2.207 -1.953 H44  009 79 
009 H45  H45  H 0 1 N N N 26.184 3.134  13.887 -7.217 -2.856 2.253  H45  009 80 
009 H46  H46  H 0 1 N N N 27.364 3.250  16.089 -7.651 -3.715 -0.013 H46  009 81 
009 H51  H51  H 0 1 N N N 30.205 9.882  11.070 -2.576 3.905  1.202  H51  009 82 
009 H51A H51A H 0 0 N N N 29.171 9.804  9.513  -1.540 2.939  2.280  H51A 009 83 
009 H52  H52  H 0 1 N N N 27.823 12.832 13.911 2.618  2.719  0.140  H52  009 84 
009 H53  H53  H 0 1 N N N 25.826 13.531 12.573 2.349  4.122  -1.866 H53  009 85 
009 H54  H54  H 0 1 N N N 25.398 12.503 10.342 0.137  5.038  -2.441 H54  009 86 
009 H55  H55  H 0 1 N N N 26.937 10.767 9.431  -1.806 4.556  -1.006 H55  009 87 
009 H57  H57  H 0 1 N N N 29.375 11.094 13.010 0.676  2.240  1.577  H57  009 88 
# 
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 
009 C   O    DOUB N N 1  
009 C   N    SING N N 2  
009 C   C30  SING N N 3  
009 N   CA   SING N N 4  
009 CA  CB   SING N N 5  
009 CA  C1   SING N N 6  
009 CB  CG   SING N N 7  
009 CG  CD1  DOUB N N 8  
009 CG  CD2  SING N N 9  
009 CD1 CE1  SING N N 10 
009 CD2 CE2  DOUB N N 11 
009 CE1 CZ   DOUB Y N 12 
009 CE2 CZ   SING Y N 13 
009 C1  OG   SING Y N 14 
009 C1  C2   SING N N 15 
009 C2  N2   SING Y N 16 
009 N2  C20  SING N N 17 
009 C20 C21  SING Y N 18 
009 C21 C22  DOUB N N 19 
009 C21 C26  SING Y N 20 
009 C22 C23  SING N N 21 
009 C23 C24  DOUB N N 22 
009 C24 C25  SING N N 23 
009 C25 C26  DOUB N N 24 
009 C25 N27  SING N N 25 
009 N27 C28  SING N N 26 
009 N27 C29  SING N N 27 
009 C30 N31  SING N N 28 
009 C30 C35  SING N N 29 
009 C30 C51  SING N N 30 
009 N31 C32  SING N N 31 
009 C32 O33  DOUB N N 32 
009 C32 N34  SING N N 33 
009 N34 C35  SING N N 34 
009 N34 C36  SING Y N 35 
009 C36 C41  SING Y N 36 
009 C41 C42  DOUB Y N 37 
009 C41 C43  SING N N 38 
009 C42 C45  SING Y N 39 
009 C43 C44  DOUB N N 40 
009 C44 C46  SING Y N 41 
009 C45 C46  DOUB N N 42 
009 C51 C56  SING Y N 43 
009 C52 C53  DOUB N N 44 
009 C52 C57  SING N N 45 
009 C53 C54  SING N N 46 
009 C54 C55  DOUB N N 47 
009 C55 C56  SING N N 48 
009 C56 C57  DOUB N N 49 
009 N   HN   SING N N 50 
009 CA  HA   SING N N 51 
009 CB  HB   SING N N 52 
009 CB  HBA  SING N N 53 
009 CD1 HD1  SING N N 54 
009 CD2 HD2  SING N N 55 
009 CE1 HE1  SING N N 56 
009 CE2 HE2  SING N N 57 
009 CZ  HZ   SING N N 58 
009 C1  H1   SING N N 59 
009 OG  HOG  SING N N 60 
009 C2  H2   SING N N 61 
009 C2  H2A  SING N N 62 
009 N2  HN2  SING N N 63 
009 C20 H20  SING N N 64 
009 C20 H20A SING N N 65 
009 C22 H22  SING N N 66 
009 C23 H23  SING N N 67 
009 C24 H24  SING Y N 68 
009 C26 H26  SING Y N 69 
009 C28 H28  SING Y N 70 
009 C28 H28A SING N N 71 
009 C28 H28B SING Y N 72 
009 C29 H29  SING N N 73 
009 C29 H29A SING Y N 74 
009 C29 H29B SING N N 75 
009 N31 HN31 SING Y N 76 
009 C35 H35  SING N N 77 
009 C35 H35A SING N N 78 
009 C36 H36  SING N N 79 
009 C36 H36A SING N N 80 
009 C42 H42  SING N N 81 
009 C43 H43  SING Y N 82 
009 C44 H44  SING Y N 83 
009 C45 H45  SING N N 84 
009 C46 H46  SING Y N 85 
009 C51 H51  SING N N 86 
009 C51 H51A SING Y N 87 
009 C52 H52  SING N N 88 
009 C53 H53  SING Y N 89 
009 C54 H54  SING N N 90 
009 C55 H55  SING Y N 91 
009 C57 H57  SING N N 92 
# 
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 
009 SMILES           ACDLabs              10.04 O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5 
009 InChI            InChI                1.02b 
InChI=1/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1/f/h39-40H 
009 InChIKey         InChI                1.02b DCJGHBWTJFHQCR-DHIDUSCNDV 
009 SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 
009 SMILES           CACTVS               3.341 CN(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1 
009 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O 
009 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O 
# 
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 
009 "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide                   
009 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-1,4-bis(phenylmethyl)imidazolidine-4-carboxamide 
# 
