data_MP2
#

_chem_comp.id                                   MP2
_chem_comp.name                                 "N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H16 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-CARBOBENZOXY-CYSTEINYL-GLYCINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-02-02
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       312.342
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MP2
_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       2FU9
_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
MP2  O20   O20   O  0  1  N  N  N  14.398  26.442  31.241  -0.821   1.288  -1.300  O20   MP2   1  
MP2  C19   C19   C  0  1  N  N  N  14.509  27.031  30.176  -0.957   0.421  -0.458  C19   MP2   2  
MP2  N18   N18   N  0  1  N  N  N  14.065  28.267  29.983   0.123  -0.078   0.176  N18   MP2   3  
MP2  C15   C15   C  0  1  N  N  R  13.391  28.976  31.040   1.460   0.424  -0.150  C15   MP2   4  
MP2  C17   C17   C  0  1  N  N  N  13.317  30.438  30.626   1.745   1.685   0.669  C17   MP2   5  
MP2  S21   S21   S  0  1  N  N  N  12.800  31.528  31.975   0.510   2.954   0.274  S21   MP2   6  
MP2  C13   C13   C  0  1  N  N  N  12.028  28.341  31.217   2.486  -0.630   0.179  C13   MP2   7  
MP2  O14   O14   O  0  1  N  N  N  11.467  27.877  30.230   2.134  -1.696   0.639  O14   MP2   8  
MP2  N     N     N  0  1  N  N  N  11.446  28.237  32.406   3.794  -0.389  -0.039  N     MP2   9  
MP2  CA    CA    C  0  1  N  N  N  12.048  28.631  33.653   4.790  -1.414   0.280  CA    MP2  10  
MP2  C     C     C  0  1  N  N  N  11.039  29.046  34.687   6.166  -0.898  -0.055  C     MP2  11  
MP2  O1    O1    O  0  1  N  N  N   9.806  28.919  34.459   7.243  -1.671   0.156  O1    MP2  12  
MP2  O2    O2    O  0  1  N  N  N  11.519  29.509  35.746   6.300   0.212  -0.513  O2    MP2  13  
MP2  O22   O22   O  0  1  N  N  N  15.162  26.385  29.056  -2.186  -0.040  -0.159  O22   MP2  14  
MP2  C23   C23   C  0  1  N  N  N  15.785  25.116  29.286  -3.349   0.498  -0.842  C23   MP2  15  
MP2  C24   C24   C  0  1  Y  N  N  16.320  24.601  27.979  -4.592  -0.181  -0.329  C24   MP2  16  
MP2  C29   C29   C  0  1  Y  N  N  17.684  24.357  27.827  -5.057  -1.329  -0.943  C29   MP2  17  
MP2  C28   C28   C  0  1  Y  N  N  18.157  23.881  26.613  -6.194  -1.955  -0.469  C28   MP2  18  
MP2  C27   C27   C  0  1  Y  N  N  17.276  23.649  25.561  -6.873  -1.428   0.614  C27   MP2  19  
MP2  C26   C26   C  0  1  Y  N  N  15.913  23.902  25.721  -6.412  -0.277   1.225  C26   MP2  20  
MP2  C25   C25   C  0  1  Y  N  N  15.432  24.382  26.930  -5.271   0.346   0.754  C25   MP2  21  
MP2  H18   H18   H  0  1  N  N  N  14.200  28.709  29.096   0.014  -0.769   0.847  H18   MP2  22  
MP2  H15   H15   H  0  1  N  N  N  13.914  28.922  32.006   1.510   0.662  -1.212  H15   MP2  23  
MP2  H171  1H17  H  0  0  N  N  N  12.565  30.519  29.828   1.694   1.447   1.732  H171  MP2  24  
MP2  H172  2H17  H  0  0  N  N  N  14.316  30.753  30.290   2.740   2.058   0.427  H172  MP2  25  
MP2  H21   H21   H  0  1  N  N  N  12.676  30.836  33.069   0.931   3.947   1.077  H21   MP2  26  
MP2  HN    HN    H  0  1  N  N  N  10.522  27.857  32.438   4.075   0.463  -0.407  HN    MP2  27  
MP2  HA1   1HA   H  0  1  N  N  N  12.691  29.500  33.450   4.588  -2.312  -0.303  HA1   MP2  28  
MP2  HA2   2HA   H  0  1  N  N  N  12.616  27.776  34.048   4.740  -1.652   1.342  HA2   MP2  29  
MP2  HO1   HO1   H  0  1  N  N  N   9.311  29.227  35.209   8.126  -1.340  -0.059  HO1   MP2  30  
MP2  H231  1H23  H  0  0  N  N  N  15.052  24.407  29.697  -3.417   1.570  -0.655  H231  MP2  31  
MP2  H232  2H23  H  0  0  N  N  N  16.609  25.231  30.006  -3.255   0.322  -1.914  H232  MP2  32  
MP2  H29   H29   H  0  1  N  N  N  18.365  24.537  28.646  -4.526  -1.741  -1.789  H29   MP2  33  
MP2  H28   H28   H  0  1  N  N  N  19.212  23.690  26.484  -6.555  -2.855  -0.947  H28   MP2  34  
MP2  H27   H27   H  0  1  N  N  N  17.648  23.273  24.619  -7.763  -1.916   0.982  H27   MP2  35  
MP2  H26   H26   H  0  1  N  N  N  15.232  23.724  24.902  -6.942   0.135   2.071  H26   MP2  36  
MP2  H25   H25   H  0  1  N  N  N  14.379  24.584  27.056  -4.911   1.245   1.231  H25   MP2  37  
#   #
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
MP2  O20  C19   DOUB  N  N   1  
MP2  C19  N18   SING  N  N   2  
MP2  C19  O22   SING  N  N   3  
MP2  N18  C15   SING  N  N   4  
MP2  N18  H18   SING  N  N   5  
MP2  C15  C17   SING  N  N   6  
MP2  C15  C13   SING  N  N   7  
MP2  C15  H15   SING  N  N   8  
MP2  C17  S21   SING  N  N   9  
MP2  C17  H171  SING  N  N  10  
MP2  C17  H172  SING  N  N  11  
MP2  S21  H21   SING  N  N  12  
MP2  C13  O14   DOUB  N  N  13  
MP2  C13  N     SING  N  N  14  
MP2  N    CA    SING  N  N  15  
MP2  N    HN    SING  N  N  16  
MP2  CA   C     SING  N  N  17  
MP2  CA   HA1   SING  N  N  18  
MP2  CA   HA2   SING  N  N  19  
MP2  C    O1    SING  N  N  20  
MP2  C    O2    DOUB  N  N  21  
MP2  O1   HO1   SING  N  N  22  
MP2  O22  C23   SING  N  N  23  
MP2  C23  C24   SING  N  N  24  
MP2  C23  H231  SING  N  N  25  
MP2  C23  H232  SING  N  N  26  
MP2  C24  C29   SING  Y  N  27  
MP2  C24  C25   DOUB  Y  N  28  
MP2  C29  C28   DOUB  Y  N  29  
MP2  C29  H29   SING  N  N  30  
MP2  C28  C27   SING  Y  N  31  
MP2  C28  H28   SING  N  N  32  
MP2  C27  C26   DOUB  Y  N  33  
MP2  C27  H27   SING  N  N  34  
MP2  C26  C25   SING  Y  N  35  
MP2  C26  H26   SING  N  N  36  
MP2  C25  H25   SING  N  N  37  
#   #
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
MP2  SMILES            ACDLabs               10.04  "O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS"  
MP2  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1"  
MP2  SMILES            CACTVS                3.341  "OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1"  
MP2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O"  
MP2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O"  
MP2  InChI             InChI                 1.03   "InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1"  
MP2  InChIKey          InChI                 1.03   DHTSUHYTYUXMOL-JTQLQIEISA-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
MP2  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(benzyloxy)carbonyl]-L-cysteinylglycine"  
MP2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[[(2R)-2-phenylmethoxycarbonylamino-3-sulfanyl-propanoyl]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
MP2  "Create component"   2006-02-02  RCSB  
MP2  "Modify descriptor"  2011-06-04  RCSB  
MP2  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MP2
_pdbx_chem_comp_synonyms.name        N-CARBOBENZOXY-CYSTEINYL-GLYCINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
