data_UM1
#

_chem_comp.id                                   UM1
_chem_comp.name                                 "(2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]propanoic acid"
_chem_comp.type                                 "D-peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C8 H15 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ALA
_chem_comp.pdbx_synonyms                        glycyl-D-alanyl-D-alanine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-24
_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                       217.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UM1
_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       3GKR
_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
UM1  NCF   NCF   N  0  1  N  N  N  12.194  5.328  21.881   5.714  -0.305  -0.260  NCF   UM1   1  
UM1  CCG   CCG   C  0  1  N  N  N  11.386  4.459  20.984   4.509  -0.705   0.480  CCG   UM1   2  
UM1  CCR   CCR   C  0  1  N  N  N  10.305  5.267  20.312   3.312   0.019  -0.081  CCR   UM1   3  
UM1  OCS   OCS   O  0  1  N  N  N  10.127  6.458  20.601   3.449   0.791  -1.006  OCS   UM1   4  
UM1  NCT   NCT   N  0  1  N  N  N   9.737  4.652  19.283   2.089  -0.193   0.445  NCT   UM1   5  
UM1  CCU   CCU   C  0  1  N  N  R   8.556  5.187  18.590   0.925   0.510  -0.101  CCU   UM1   6  
UM1  CCV   CCV   C  0  1  N  N  N   7.435  4.139  18.677   0.808   1.888   0.555  CCV   UM1   7  
UM1  CCW   CCW   C  0  1  N  N  N   8.921  5.461  17.144  -0.321  -0.288   0.181  CCW   UM1   8  
UM1  OCX   OCX   O  0  1  N  N  N  10.077  5.404  16.693  -0.245  -1.341   0.778  OCX   UM1   9  
UM1  NCY   NCY   N  0  1  N  N  N   7.904  5.938  16.466  -1.521   0.168  -0.232  NCY   UM1  10  
UM1  CCZ   CCZ   C  0  1  N  N  R   8.091  6.476  15.136  -2.733  -0.608   0.042  CCZ   UM1  11  
UM1  CDA   CDA   C  0  1  N  N  N   6.692  6.860  14.584  -2.922  -1.662  -1.051  CDA   UM1  12  
UM1  CDB   CDB   C  0  1  N  N  N   8.690  5.367  14.270  -3.925   0.313   0.063  CDB   UM1  13  
UM1  ODC   ODC   O  0  1  N  N  N   8.312  4.200  14.423  -3.778   1.497  -0.131  ODC   UM1  14  
UM1  ODB   ODB   O  0  1  N  N  N   9.518  5.753  13.401  -5.151  -0.181   0.297  ODB   UM1  15  
UM1  HNCF  HNCF  H  0  0  N  N  N  12.375  4.846  22.738   5.836   0.697  -0.238  HNCF  UM1  16  
UM1  HNCA  HNCA  H  0  0  N  N  N  13.061  5.553  21.435   6.531  -0.776   0.098  HNCA  UM1  17  
UM1  HCG   HCG   H  0  1  N  N  N  12.041  4.022  20.217   4.362  -1.780   0.382  HCG   UM1  18  
UM1  HCGA  HCGA  H  0  0  N  N  N  10.920  3.661  21.581   4.627  -0.449   1.533  HCGA  UM1  19  
UM1  HNCT  HNCT  H  0  0  N  N  N  10.129  3.788  18.965   1.980  -0.811   1.184  HNCT  UM1  20  
UM1  HCU   HCU   H  0  1  N  N  N   8.215  6.125  19.052   1.045   0.630  -1.178  HCU   UM1  21  
UM1  HCV   HCV   H  0  1  N  N  N   7.247  3.889  19.732   0.688   1.768   1.632  HCV   UM1  22  
UM1  HCVA  HCVA  H  0  0  N  N  N   6.517  4.546  18.228   1.710   2.465   0.351  HCVA  UM1  23  
UM1  HCVB  HCVB  H  0  0  N  N  N   7.738  3.232  18.133  -0.058   2.411   0.149  HCVB  UM1  24  
UM1  HNCY  HNCY  H  0  0  N  N  N   6.990  5.930  16.873  -1.582   1.010  -0.710  HNCY  UM1  25  
UM1  HCZ   HCZ   H  0  1  N  N  N   8.752  7.355  15.139  -2.638  -1.102   1.010  HCZ   UM1  26  
UM1  HDA   HDA   H  0  1  N  N  N   5.980  6.951  15.418  -2.059  -2.328  -1.066  HDA   UM1  27  
UM1  HDAA  HDAA  H  0  0  N  N  N   6.759  7.821  14.053  -3.823  -2.239  -0.847  HDAA  UM1  28  
UM1  HDAB  HDAB  H  0  0  N  N  N   6.345  6.080  13.890  -3.017  -1.169  -2.018  HDAB  UM1  29  
UM1  HODB  HODB  H  0  0  N  N  N   9.805  5.009  12.884  -5.885   0.449   0.301  HODB  UM1  30  
#   #
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
UM1  NCF  CCG   SING  N  N   1  
UM1  CCG  CCR   SING  N  N   2  
UM1  CCR  OCS   DOUB  N  N   3  
UM1  CCR  NCT   SING  N  N   4  
UM1  NCT  CCU   SING  N  N   5  
UM1  CCU  CCV   SING  N  N   6  
UM1  CCU  CCW   SING  N  N   7  
UM1  CCW  OCX   DOUB  N  N   8  
UM1  CCW  NCY   SING  N  N   9  
UM1  NCY  CCZ   SING  N  N  10  
UM1  CCZ  CDA   SING  N  N  11  
UM1  CCZ  CDB   SING  N  N  12  
UM1  CDB  ODC   DOUB  N  N  13  
UM1  CDB  ODB   SING  N  N  14  
UM1  NCF  HNCF  SING  N  N  15  
UM1  NCF  HNCA  SING  N  N  16  
UM1  CCG  HCG   SING  N  N  17  
UM1  CCG  HCGA  SING  N  N  18  
UM1  NCT  HNCT  SING  N  N  19  
UM1  CCU  HCU   SING  N  N  20  
UM1  CCV  HCV   SING  N  N  21  
UM1  CCV  HCVA  SING  N  N  22  
UM1  CCV  HCVB  SING  N  N  23  
UM1  NCY  HNCY  SING  N  N  24  
UM1  CCZ  HCZ   SING  N  N  25  
UM1  CDA  HDA   SING  N  N  26  
UM1  CDA  HDAA  SING  N  N  27  
UM1  CDA  HDAB  SING  N  N  28  
UM1  ODB  HODB  SING  N  N  29  
#   #
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
UM1  SMILES            ACDLabs               10.04  "O=C(NC(C(=O)O)C)C(NC(=O)CN)C"  
UM1  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H](NC(=O)[C@@H](C)NC(=O)CN)C(O)=O"  
UM1  SMILES            CACTVS                3.341  "C[CH](NC(=O)[CH](C)NC(=O)CN)C(O)=O"  
UM1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CN"  
UM1  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C(=O)NC(C)C(=O)O)NC(=O)CN"  
UM1  InChI             InChI                 1.03   "InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1"  
UM1  InChIKey          InChI                 1.03   PYTZFYUXZZHOAD-RFZPGFLSSA-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
UM1  "SYSTEMATIC NAME"  ACDLabs               10.04  glycyl-D-alanyl-D-alanine  
UM1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]propanoic 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
UM1  "Create component"   2009-03-24  PDBJ  
UM1  "Modify descriptor"  2011-06-04  RCSB  
UM1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UM1
_pdbx_chem_comp_synonyms.name        glycyl-D-alanyl-D-alanine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
