data_MGJ
#

_chem_comp.id                                   MGJ
_chem_comp.name                                 "N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H27 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-04-19
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       401.459
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MGJ
_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       3RB1
_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
MGJ  C10   C10   C  0  1  Y  N  N  -111.619  60.799  27.441   3.993  -4.095   0.436  C10   MGJ   1  
MGJ  N12   N12   N  0  1  N  N  N  -114.811  57.259  27.060   2.664   0.034  -0.491  N12   MGJ   2  
MGJ  C13   C13   C  0  1  N  N  N  -113.904  56.543  26.349   1.406   0.190  -0.032  C13   MGJ   3  
MGJ  C15   C15   C  0  1  N  N  N  -113.119  55.372  26.951   0.240   0.095  -0.981  C15   MGJ   4  
MGJ  C17   C17   C  0  1  N  N  N  -113.036  52.942  27.570  -2.177  -0.018  -1.077  C17   MGJ   5  
MGJ  C20   C20   C  0  1  Y  N  N  -110.746  50.054  25.958  -5.821  -0.770  -0.174  C20   MGJ   6  
MGJ  C21   C21   C  0  1  Y  N  N  -110.970  49.703  24.643  -6.668   0.306   0.018  C21   MGJ   7  
MGJ  C22   C22   C  0  1  Y  N  N  -110.017  48.854  23.783  -7.787   0.170   0.818  C22   MGJ   8  
MGJ  C24   C24   C  0  1  Y  N  N  -108.351  49.115  25.671  -7.213  -2.116   1.234  C24   MGJ   9  
MGJ  C26   C26   C  0  1  N  N  N  -114.949  53.890  26.127  -1.097   1.670   0.281  C26   MGJ  10  
MGJ  O04   O04   O  0  1  N  N  N  -117.428  59.524  25.762   3.586   2.438   0.006  O04   MGJ  11  
MGJ  C03   C03   C  0  1  N  N  N  -116.896  58.547  26.263   4.192   1.571   0.599  C03   MGJ  12  
MGJ  N02   N02   N  0  1  N  N  N  -117.664  57.457  26.433   5.219   1.899   1.408  N02   MGJ  13  
MGJ  C01   C01   C  0  1  N  N  N  -118.463  56.879  25.353   5.603   3.304   1.571  C01   MGJ  14  
MGJ  C05   C05   C  0  1  N  N  S  -115.409  58.580  26.699   3.797   0.126   0.432  C05   MGJ  15  
MGJ  C06   C06   C  0  1  N  N  N  -114.567  59.423  25.705   4.980  -0.664  -0.133  C06   MGJ  16  
MGJ  C07   C07   C  0  1  Y  N  N  -113.273  60.057  26.202   4.627  -2.128  -0.185  C07   MGJ  17  
MGJ  C08   C08   C  0  1  Y  N  N  -112.333  60.685  25.374   4.683  -2.917  -1.275  C08   MGJ  18  
MGJ  N09   N09   N  0  1  Y  N  N  -111.334  61.134  26.164   4.281  -4.165  -0.881  N09   MGJ  19  
MGJ  N11   N11   N  0  1  Y  N  N  -112.800  60.133  27.476   4.202  -2.874   0.846  N11   MGJ  20  
MGJ  O14   O14   O  0  1  N  N  N  -113.661  56.817  25.196   1.214   0.407   1.146  O14   MGJ  21  
MGJ  N16   N16   N  0  1  N  N  N  -113.886  54.135  27.161  -1.012   0.300  -0.240  N16   MGJ  22  
MGJ  C27   C27   C  0  1  N  N  N  -114.665  53.816  24.616  -1.151   2.643  -0.869  C27   MGJ  23  
MGJ  O28   O28   O  0  1  N  N  N  -113.630  53.275  24.109  -1.344   3.950  -0.633  O28   MGJ  24  
MGJ  O29   O29   O  0  1  N  N  N  -115.570  54.293  23.889  -1.021   2.246  -2.002  O29   MGJ  25  
MGJ  C18   C18   C  0  1  N  N  N  -112.029  52.265  26.599  -3.416  -0.168  -0.192  C18   MGJ  26  
MGJ  C19   C19   C  0  1  N  N  N  -111.857  50.734  26.793  -4.601  -0.622  -1.046  C19   MGJ  27  
MGJ  C23   C23   C  0  1  Y  N  N  -108.629  48.706  24.411  -8.060  -1.041   1.426  C23   MGJ  28  
MGJ  C25   C25   C  0  1  Y  N  N  -109.384  49.750  26.616  -6.090  -1.979   0.440  C25   MGJ  29  
MGJ  H10   H10   H  0  1  N  N  N  -111.004  61.026  28.299   3.642  -4.913   1.048  H10   MGJ  30  
MGJ  HN12  HN12  H  0  0  N  N  N  -115.114  56.857  27.924   2.818  -0.140  -1.433  HN12  MGJ  31  
MGJ  H15   H15   H  0  1  N  N  N  -112.295  55.137  26.261   0.335   0.859  -1.752  H15   MGJ  32  
MGJ  H15A  H15A  H  0  0  N  N  N  -112.741  55.697  27.931   0.229  -0.891  -1.446  H15A  MGJ  33  
MGJ  H17   H17   H  0  1  N  N  N  -112.431  53.292  28.419  -2.339   0.786  -1.795  H17   MGJ  34  
MGJ  H17A  H17A  H  0  0  N  N  N  -113.753  52.153  27.843  -1.997  -0.951  -1.611  H17A  MGJ  35  
MGJ  H21   H21   H  0  1  N  N  N  -111.883  50.050  24.182  -6.456   1.252  -0.457  H21   MGJ  36  
MGJ  H22   H22   H  0  1  N  N  N  -110.297  48.411  22.839  -8.449   1.011   0.968  H22   MGJ  37  
MGJ  H24   H24   H  0  1  N  N  N  -107.342  48.987  26.035  -7.426  -3.063   1.709  H24   MGJ  38  
MGJ  H26   H26   H  0  1  N  N  N  -115.377  52.910  26.385  -1.997   1.773   0.887  H26   MGJ  39  
MGJ  H26A  H26A  H  0  0  N  N  N  -115.658  54.723  26.243  -0.221   1.881   0.894  H26A  MGJ  40  
MGJ  HN02  HN02  H  0  0  N  N  N  -117.690  57.024  27.334   5.704   1.206   1.883  HN02  MGJ  41  
MGJ  H01   H01   H  0  1  N  N  N  -119.004  55.998  25.728   4.761   3.866   1.973  H01   MGJ  42  
MGJ  H01A  H01A  H  0  0  N  N  N  -119.185  57.626  24.991   6.447   3.372   2.257  H01A  MGJ  43  
MGJ  H01B  H01B  H  0  0  N  N  N  -117.801  56.579  24.528   5.887   3.717   0.603  H01B  MGJ  44  
MGJ  H05   H05   H  0  1  N  N  N  -115.385  59.097  27.670   3.513  -0.287   1.399  H05   MGJ  45  
MGJ  H06   H06   H  0  1  N  N  N  -114.290  58.750  24.880   5.208  -0.309  -1.138  H06   MGJ  46  
MGJ  H06A  H06A  H  0  0  N  N  N  -115.212  60.249  25.370   5.850  -0.523   0.508  H06A  MGJ  47  
MGJ  H08   H08   H  0  1  N  N  N  -112.396  60.791  24.301   4.988  -2.622  -2.268  H08   MGJ  48  
MGJ  HN09  HN09  H  0  0  N  N  N  -110.522  61.630  25.856   4.216  -4.953  -1.444  HN09  MGJ  49  
MGJ  H18   H18   H  0  1  N  N  N  -112.390  52.433  25.574  -3.221  -0.910   0.583  H18   MGJ  50  
MGJ  H18A  H18A  H  0  0  N  N  N  -111.047  52.734  26.757  -3.648   0.790   0.273  H18A  MGJ  51  
MGJ  H19   H19   H  0  1  N  N  N  -112.810  50.261  26.513  -4.369  -1.580  -1.510  H19   MGJ  52  
MGJ  H19A  H19A  H  0  0  N  N  N  -111.617  50.565  27.853  -4.796   0.120  -1.821  H19A  MGJ  53  
MGJ  H23   H23   H  0  1  N  N  N  -107.840  48.257  23.826  -8.934  -1.146   2.052  H23   MGJ  54  
MGJ  H25   H25   H  0  1  N  N  N  -109.174  49.965  27.653  -5.429  -2.819   0.290  H25   MGJ  55  
MGJ  H27   H27   H  0  1  N  N  N  -113.687  53.308  23.161  -1.371   4.536  -1.403  H27   MGJ  56  
#   #
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
MGJ  C10  N09   SING  Y  N   1  
MGJ  C10  N11   DOUB  Y  N   2  
MGJ  C10  H10   SING  N  N   3  
MGJ  N12  C13   SING  N  N   4  
MGJ  N12  C05   SING  N  N   5  
MGJ  N12  HN12  SING  N  N   6  
MGJ  C13  C15   SING  N  N   7  
MGJ  C13  O14   DOUB  N  N   8  
MGJ  C15  N16   SING  N  N   9  
MGJ  C15  H15   SING  N  N  10  
MGJ  C15  H15A  SING  N  N  11  
MGJ  C17  N16   SING  N  N  12  
MGJ  C17  C18   SING  N  N  13  
MGJ  C17  H17   SING  N  N  14  
MGJ  C17  H17A  SING  N  N  15  
MGJ  C20  C21   DOUB  Y  N  16  
MGJ  C20  C19   SING  N  N  17  
MGJ  C20  C25   SING  Y  N  18  
MGJ  C21  C22   SING  Y  N  19  
MGJ  C21  H21   SING  N  N  20  
MGJ  C22  C23   DOUB  Y  N  21  
MGJ  C22  H22   SING  N  N  22  
MGJ  C24  C23   SING  Y  N  23  
MGJ  C24  C25   DOUB  Y  N  24  
MGJ  C24  H24   SING  N  N  25  
MGJ  C26  N16   SING  N  N  26  
MGJ  C26  C27   SING  N  N  27  
MGJ  C26  H26   SING  N  N  28  
MGJ  C26  H26A  SING  N  N  29  
MGJ  O04  C03   DOUB  N  N  30  
MGJ  C03  N02   SING  N  N  31  
MGJ  C03  C05   SING  N  N  32  
MGJ  N02  C01   SING  N  N  33  
MGJ  N02  HN02  SING  N  N  34  
MGJ  C01  H01   SING  N  N  35  
MGJ  C01  H01A  SING  N  N  36  
MGJ  C01  H01B  SING  N  N  37  
MGJ  C05  C06   SING  N  N  38  
MGJ  C05  H05   SING  N  N  39  
MGJ  C06  C07   SING  N  N  40  
MGJ  C06  H06   SING  N  N  41  
MGJ  C06  H06A  SING  N  N  42  
MGJ  C07  C08   DOUB  Y  N  43  
MGJ  C07  N11   SING  Y  N  44  
MGJ  C08  N09   SING  Y  N  45  
MGJ  C08  H08   SING  N  N  46  
MGJ  N09  HN09  SING  N  N  47  
MGJ  C27  O28   SING  N  N  48  
MGJ  C27  O29   DOUB  N  N  49  
MGJ  C18  C19   SING  N  N  50  
MGJ  C18  H18   SING  N  N  51  
MGJ  C18  H18A  SING  N  N  52  
MGJ  C19  H19   SING  N  N  53  
MGJ  C19  H19A  SING  N  N  54  
MGJ  C23  H23   SING  N  N  55  
MGJ  C25  H25   SING  N  N  56  
MGJ  O28  H27   SING  N  N  57  
#   #
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
MGJ  SMILES            ACDLabs               12.01  "O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)NC)Cc2ncnc2"  
MGJ  SMILES_CANONICAL  CACTVS                3.370  "CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O"  
MGJ  SMILES            CACTVS                3.370  "CNC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O"  
MGJ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O"  
MGJ  SMILES            "OpenEye OEToolkits"  1.7.2  "CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O"  
MGJ  InChI             InChI                 1.03   "InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1"  
MGJ  InChIKey          InChI                 1.03   QEPAXTJXHXPFJN-KRWDZBQOSA-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
MGJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide"  
MGJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "2-[[2-[[(2S)-3-(1H-imidazol-4-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MGJ  "Create component"   2011-04-19  RCSB  
MGJ  "Modify descriptor"  2011-06-04  RCSB  
MGJ  "Initial release"    2013-08-28  RCSB  
MGJ  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MGJ
_pdbx_chem_comp_synonyms.name        "[{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
