data_012
# 
_chem_comp.id                                    012 
_chem_comp.name                                  (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide" 
_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                        545.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     012 
_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        3CKP 
_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 
012 C    C    C 0 1 N N N 30.098 7.404 10.486 -2.003 -1.433 -0.696 C    012 1  
012 O    O    O 0 1 N N N 31.233 7.878 10.579 -2.337 -1.531 0.466  O    012 2  
012 N    N    N 0 1 N N N 29.760 6.117 10.135 -0.696 -1.370 -1.019 N    012 3  
012 CA   CA   C 0 1 N N S 30.717 5.053 9.801  0.322  -1.420 0.034  CA   012 4  
012 CB   CB   C 0 1 N N N 30.775 4.059 10.990 0.628  -2.879 0.378  CB   012 5  
012 CG   CG   C 0 1 Y N N 31.135 4.758 12.288 -0.596 -3.521 0.977  CG   012 6  
012 CD1  CD1  C 0 1 Y N N 30.178 4.886 13.329 -1.517 -4.149 0.159  CD1  012 7  
012 CD2  CD2  C 0 1 Y N N 32.421 5.311 12.487 -0.796 -3.488 2.344  CD2  012 8  
012 CE1  CE1  C 0 1 Y N N 30.509 5.551 14.536 -2.641 -4.739 0.708  CE1  012 9  
012 CE2  CE2  C 0 1 Y N N 32.748 5.977 13.693 -1.919 -4.077 2.893  CE2  012 10 
012 CZ   CZ   C 0 1 Y N N 31.790 6.098 14.719 -2.843 -4.701 2.075  CZ   012 11 
012 C1   C1   C 0 1 N N R 30.298 4.365 8.491  1.598  -0.733 -0.457 C1   012 12 
012 OG   OG   O 0 1 N N N 31.234 3.352 8.192  2.147  -1.473 -1.550 OG   012 13 
012 C2   C2   C 0 1 N N N 30.244 5.362 7.347  2.616  -0.674 0.682  C2   012 14 
012 N2   N2   N 0 1 N N N 30.310 4.708 6.021  3.794  0.090  0.248  N2   012 15 
012 C20  C20  C 0 1 N N N 30.752 5.576 4.897  4.796  0.167  1.319  C20  012 16 
012 C21  C21  C 0 1 Y N N 32.179 6.031 5.080  5.986  0.956  0.838  C21  012 17 
012 C22  C22  C 0 1 Y N N 32.488 7.387 5.374  6.025  2.326  1.019  C22  012 18 
012 C23  C23  C 0 1 Y N N 33.831 7.788 5.559  7.115  3.054  0.579  C23  012 19 
012 C24  C24  C 0 1 Y N N 34.871 6.838 5.452  8.170  2.414  -0.042 C24  012 20 
012 C25  C25  C 0 1 Y N N 34.582 5.465 5.154  8.134  1.038  -0.225 C25  012 21 
012 C26  C26  C 0 1 Y N N 33.227 5.089 4.973  7.039  0.309  0.222  C26  012 22 
012 N27  N27  N 0 1 N N N 35.607 4.511 5.046  9.198  0.387  -0.854 N27  012 23 
012 C28  C28  C 0 1 N N N 36.977 4.831 5.471  10.354 1.157  -1.321 C28  012 24 
012 C29  C29  C 0 1 N N N 35.343 3.169 4.506  9.159  -1.065 -1.046 C29  012 25 
012 C30  C30  C 0 1 N N S 28.885 8.245 10.802 -3.050 -1.388 -1.779 C30  012 26 
012 N31  N31  N 0 1 N N N 27.672 7.694 10.223 -4.332 -1.908 -1.280 N31  012 27 
012 C32  C32  C 0 1 N N N 26.735 8.176 11.140 -5.256 -0.942 -1.350 C32  012 28 
012 O33  O33  O 0 1 N N N 25.547 8.070 10.906 -6.410 -1.101 -1.000 O33  012 29 
012 N34  N34  N 0 1 N N N 27.233 8.789 12.317 -4.795 0.216  -1.840 N34  012 30 
012 C35  C35  C 0 1 N N N 28.607 8.331 12.294 -3.368 0.070  -2.163 C35  012 31 
012 C36  C36  C 0 1 N N N 26.444 8.553 13.567 -5.587 1.435  -2.025 C36  012 32 
012 C41  C41  C 0 1 Y N N 26.570 7.233 14.298 -5.518 2.274  -0.775 C41  012 33 
012 C42  C42  C 0 1 Y N N 26.001 6.055 13.761 -4.521 3.219  -0.633 C42  012 34 
012 C43  C43  C 0 1 Y N N 26.097 4.819 14.429 -4.458 3.991  0.518  C43  012 35 
012 C44  C44  C 0 1 Y N N 26.784 4.761 15.676 -5.396 3.811  1.523  C44  012 36 
012 C45  C45  C 0 1 Y N N 27.358 5.931 16.231 -6.391 2.864  1.377  C45  012 37 
012 C46  C46  C 0 1 Y N N 27.251 7.162 15.546 -6.455 2.100  0.226  C46  012 38 
012 O47  O47  O 0 1 N N N 25.491 3.704 13.825 -3.478 4.922  0.660  O47  012 39 
012 C48  C48  C 0 1 N N N 26.393 2.788 13.240 -3.474 5.681  1.872  C48  012 40 
012 HN   HN   H 0 1 N N N 28.787 5.888 10.105 -0.429 -1.291 -1.948 HN   012 41 
012 HA   HA   H 0 1 N N N 31.723 5.467 9.640  -0.048 -0.907 0.922  HA   012 42 
012 HB   HB   H 0 1 N N N 29.788 3.587 11.105 0.913  -3.414 -0.528 HB   012 43 
012 HBA  HBA  H 0 1 N N N 31.552 3.310 10.775 1.447  -2.918 1.096  HBA  012 44 
012 HD1  HD1  H 0 1 N N N 29.189 4.473 13.200 -1.359 -4.179 -0.909 HD1  012 45 
012 HD2  HD2  H 0 1 N N N 33.164 5.224 11.708 -0.074 -3.001 2.984  HD2  012 46 
012 HE1  HE1  H 0 1 N N N 29.772 5.638 15.320 -3.360 -5.229 0.069  HE1  012 47 
012 HE2  HE2  H 0 1 N N N 33.735 6.394 13.827 -2.075 -4.051 3.962  HE2  012 48 
012 HZ   HZ   H 0 1 N N N 32.038 6.607 15.639 -3.721 -5.161 2.504  HZ   012 49 
012 H1   H1   H 0 1 N N N 29.294 3.934 8.618  1.362  0.279  -0.786 H1   012 50 
012 HOG  HOG  H 0 1 N N N 31.444 3.378 7.266  2.380  -2.385 -1.329 HOG  012 51 
012 H2   H2   H 0 1 N N N 29.297 5.918 7.414  2.166  -0.188 1.548  H2   012 52 
012 H2A  H2A  H 0 1 N N N 31.117 6.025 7.438  2.919  -1.686 0.951  H2A  012 53 
012 HN2  HN2  H 0 1 N N N 30.961 3.952 6.091  4.191  -0.305 -0.591 HN2  012 54 
012 H20  H20  H 0 1 N N N 30.679 5.007 3.959  4.361  0.660  2.189  H20  012 55 
012 H20A H20A H 0 0 N N N 30.105 6.465 4.870  5.114  -0.839 1.593  H20A 012 56 
012 H22  H22  H 0 1 N N N 31.694 8.114 5.456  5.201  2.829  1.504  H22  012 57 
012 H23  H23  H 0 1 N N N 34.062 8.819 5.782  7.142  4.124  0.721  H23  012 58 
012 H24  H24  H 0 1 N N N 35.895 7.149 5.596  9.021  2.984  -0.386 H24  012 59 
012 H26  H26  H 0 1 N N N 32.990 4.059 4.748  7.010  -0.762 0.085  H26  012 60 
012 H28  H28  H 0 1 N N N 37.627 4.911 4.587  11.097 1.215  -0.525 H28  012 61 
012 H28A H28A H 0 0 N N N 36.978 5.787 6.014  10.790 0.666  -2.191 H28A 012 62 
012 H28B H28B H 0 0 N N N 37.352 4.034 6.130  10.035 2.163  -1.593 H28B 012 63 
012 H29  H29  H 0 1 N N N 35.277 3.221 3.409  8.294  -1.327 -1.654 H29  012 64 
012 H29A H29A H 0 0 N N N 36.161 2.491 4.792  10.069 -1.389 -1.549 H29A 012 65 
012 H29B H29B H 0 0 N N N 34.393 2.791 4.913  9.084  -1.558 -0.076 H29B 012 66 
012 H30  H30  H 0 1 N N N 29.126 9.233 10.383 -2.721 -1.953 -2.651 H30  012 67 
012 HN31 HN31 H 0 0 N N N 27.545 7.133 9.405  -4.483 -2.809 -0.953 HN31 012 68 
012 H35  H35  H 0 1 N N N 28.727 7.358 12.793 -2.769 0.762  -1.571 H35  012 69 
012 H35A H35A H 0 0 N N N 29.301 8.991 12.835 -3.198 0.231  -3.228 H35A 012 70 
012 H36  H36  H 0 1 N N N 26.760 9.329 14.280 -5.189 2.003  -2.866 H36  012 71 
012 H36A H36A H 0 0 N N N 25.399 8.563 13.223 -6.624 1.167  -2.226 H36A 012 72 
012 H42  H42  H 0 1 N N N 25.480 6.104 12.816 -3.791 3.357  -1.417 H42  012 73 
012 H44  H44  H 0 1 N N N 26.867 3.821 16.200 -5.349 4.411  2.421  H44  012 74 
012 H45  H45  H 0 1 N N N 27.877 5.882 17.177 -7.122 2.724  2.159  H45  012 75 
012 H46  H46  H 0 1 N N N 27.688 8.053 15.971 -7.236 1.363  0.112  H46  012 76 
012 H48  H48  H 0 1 N N N 26.627 3.108 12.214 -4.413 6.227  1.961  H48  012 77 
012 H48A H48A H 0 0 N N N 27.318 2.755 13.834 -3.365 5.007  2.722  H48A 012 78 
012 H48B H48B H 0 0 N N N 25.936 1.788 13.216 -2.643 6.385  1.857  H48B 012 79 
# 
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 
012 C   O    DOUB N N 1  
012 C   N    SING N N 2  
012 C   C30  SING N N 3  
012 N   CA   SING N N 4  
012 CA  CB   SING N N 5  
012 CA  C1   SING N N 6  
012 CB  CG   SING N N 7  
012 CG  CD1  DOUB N N 8  
012 CG  CD2  SING N N 9  
012 CD1 CE1  SING N N 10 
012 CD2 CE2  DOUB N N 11 
012 CE1 CZ   DOUB Y N 12 
012 CE2 CZ   SING Y N 13 
012 C1  OG   SING Y N 14 
012 C1  C2   SING N N 15 
012 C2  N2   SING Y N 16 
012 N2  C20  SING N N 17 
012 C20 C21  SING Y N 18 
012 C21 C22  DOUB N N 19 
012 C21 C26  SING Y N 20 
012 C22 C23  SING N N 21 
012 C23 C24  DOUB N N 22 
012 C24 C25  SING N N 23 
012 C25 C26  DOUB N N 24 
012 C25 N27  SING N N 25 
012 N27 C28  SING N N 26 
012 N27 C29  SING N N 27 
012 C30 N31  SING N N 28 
012 C30 C35  SING N N 29 
012 N31 C32  SING N N 30 
012 C32 O33  DOUB N N 31 
012 C32 N34  SING N N 32 
012 N34 C35  SING N N 33 
012 N34 C36  SING N N 34 
012 C36 C41  SING Y N 35 
012 C41 C42  DOUB Y N 36 
012 C41 C46  SING Y N 37 
012 C42 C43  SING N N 38 
012 C43 C44  DOUB Y N 39 
012 C43 O47  SING N N 40 
012 C44 C45  SING Y N 41 
012 C45 C46  DOUB N N 42 
012 O47 C48  SING Y N 43 
012 N   HN   SING N N 44 
012 CA  HA   SING N N 45 
012 CB  HB   SING N N 46 
012 CB  HBA  SING N N 47 
012 CD1 HD1  SING N N 48 
012 CD2 HD2  SING N N 49 
012 CE1 HE1  SING N N 50 
012 CE2 HE2  SING N N 51 
012 CZ  HZ   SING N N 52 
012 C1  H1   SING N N 53 
012 OG  HOG  SING N N 54 
012 C2  H2   SING N N 55 
012 C2  H2A  SING N N 56 
012 N2  HN2  SING N N 57 
012 C20 H20  SING N N 58 
012 C20 H20A SING N N 59 
012 C22 H22  SING N N 60 
012 C23 H23  SING N N 61 
012 C24 H24  SING N N 62 
012 C26 H26  SING N N 63 
012 C28 H28  SING N N 64 
012 C28 H28A SING N N 65 
012 C28 H28B SING N N 66 
012 C29 H29  SING N N 67 
012 C29 H29A SING Y N 68 
012 C29 H29B SING Y N 69 
012 C30 H30  SING Y N 70 
012 N31 HN31 SING N N 71 
012 C35 H35  SING Y N 72 
012 C35 H35A SING N N 73 
012 C36 H36  SING Y N 74 
012 C36 H36A SING N N 75 
012 C42 H42  SING Y N 76 
012 C44 H44  SING N N 77 
012 C45 H45  SING N N 78 
012 C46 H46  SING N N 79 
012 C48 H48  SING N N 80 
012 C48 H48A SING N N 81 
012 C48 H48B SING N N 82 
# 
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 
012 SMILES           ACDLabs              10.04 O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4 
012 InChI            InChI                1.02b 
InChI=1/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1/f/h33-34H 
012 InChIKey         InChI                1.02b MCBWJRZWLSXSBN-WSIMBGEIDR 
012 SMILES_CANONICAL CACTVS               3.341 COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1 
012 SMILES           CACTVS               3.341 COc1cccc(CN2C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)N(C)C)c1 
012 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O 
012 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)N3)Cc4cccc(c4)OC)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 
012 "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide                   
012 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxo-imidazolidine-4-carboxamide 
# 
