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                   2021-03-13
_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  Y  N   8  
012  CG   CD2   SING  Y  N   9  
012  CD1  CE1   SING  Y  N  10  
012  CD2  CE2   DOUB  Y  N  11  
012  CE1  CZ    DOUB  Y  N  12  
012  CE2  CZ    SING  Y  N  13  
012  C1   OG    SING  N  N  14  
012  C1   C2    SING  N  N  15  
012  C2   N2    SING  N  N  16  
012  N2   C20   SING  N  N  17  
012  C20  C21   SING  N  N  18  
012  C21  C22   DOUB  Y  N  19  
012  C21  C26   SING  Y  N  20  
012  C22  C23   SING  Y  N  21  
012  C23  C24   DOUB  Y  N  22  
012  C24  C25   SING  Y  N  23  
012  C25  C26   DOUB  Y  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  N  N  35  
012  C41  C42   DOUB  Y  N  36  
012  C41  C46   SING  Y  N  37  
012  C42  C43   SING  Y  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  Y  N  42  
012  O47  C48   SING  N  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  N  N  68  
012  C29  H29B  SING  N  N  69  
012  C30  H30   SING  N  N  70  
012  N31  HN31  SING  N  N  71  
012  C35  H35   SING  N  N  72  
012  C35  H35A  SING  N  N  73  
012  C36  H36   SING  N  N  74  
012  C36  H36A  SING  N  N  75  
012  C42  H42   SING  N  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  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"  
012  InChI             InChI                 1.03   "InChI=1S/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"  
012  InChIKey          InChI                 1.03   MCBWJRZWLSXSBN-YTCPBCGMSA-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
012  "Create component"      2008-03-17  PDBJ  
012  "Modify aromatic_flag"  2011-06-04  RCSB  
012  "Modify descriptor"     2011-06-04  RCSB  
012  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     012
_pdbx_chem_comp_synonyms.name        "(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
