data_MGG
# 
_chem_comp.id                                    MGG 
_chem_comp.name                                  "2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H17 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         "D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-08-25 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        261.255 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     MGG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CVQ 
_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 
MGG N    N    N 0 1 N N N -1.063 0.701  -1.311 1.354  2.141  -2.245 N    MGG 1  
MGG CA   CA   C 0 1 N N R -1.417 0.599  0.137  0.009  2.277  -1.687 CA   MGG 2  
MGG CB   CB   C 0 1 N N N -2.111 1.907  0.610  0.019  2.167  -0.155 CB   MGG 3  
MGG CG   CG   C 0 1 N N N -2.827 1.781  1.976  0.584  0.844  0.386  CG   MGG 4  
MGG CD   CD   C 0 1 N N N -3.548 3.071  2.403  0.625  0.809  1.913  CD   MGG 5  
MGG NE   NE   N 0 1 N N N -4.244 2.877  3.699  1.451  1.873  2.433  NE   MGG 6  
MGG CZ   CZ   C 0 1 N N N -4.956 3.828  4.332  2.854  1.801  2.477  CZ   MGG 7  
MGG NH1  NH1  N 0 1 N N N -5.117 5.067  3.874  3.610  2.852  2.986  NH1  MGG 8  
MGG NH2  NH2  N 1 1 N N N -5.530 3.513  5.478  3.503  0.665  2.005  NH2  MGG 9  
MGG C3   C3   C 0 1 N N N -0.760 -0.374 -2.061 2.165  3.235  -2.440 C3   MGG 10 
MGG O3   O3   O 0 1 N N N -0.741 -1.527 -1.625 1.875  4.401  -2.182 O3   MGG 11 
MGG C2   C2   C 0 1 N N N -0.412 -0.114 -3.532 3.492  2.837  -3.046 C2   MGG 12 
MGG C1   C1   C 0 1 N N N 1.103  -0.135 -3.747 4.586  2.565  -2.049 C1   MGG 13 
MGG O12  O12  O 0 1 N N N 1.804  0.875  -3.739 4.428  2.585  -0.835 O12  MGG 14 
MGG O1   O1   O 0 1 N N N 1.583  -1.402 -3.948 5.779  2.308  -2.643 O1   MGG 15 
MGG C    C    C 0 1 N N N -0.234 0.120  1.045  -0.877 1.223  -2.327 C    MGG 16 
MGG O    O    O 0 1 N N N -0.322 -1.001 1.549  -2.080 1.097  -2.140 O    MGG 17 
MGG OXT  OXT  O 0 1 N Y N ?      ?      ?      -0.176 0.406  -3.158 OXT  MGG 18 
MGG H    H    H 0 1 N N N -1.268 1.539  -1.872 1.694  1.226  -2.493 H    MGG 19 
MGG HA   HA   H 0 1 N N N -2.196 -0.187 0.206  -0.373 3.262  -1.982 HA   MGG 20 
MGG HB2  1HB  H 0 1 N N N -2.860 2.218  -0.143 -1.004 2.299  0.218  HB2  MGG 21 
MGG HB3  2HB  H 0 1 N N N -1.373 2.733  0.644  0.606  2.998  0.256  HB3  MGG 22 
MGG HG2  1HG  H 0 1 N N N -2.092 1.494  2.754  1.606  0.703  0.016  HG2  MGG 23 
MGG HG3  2HG  H 0 1 N N N -3.554 0.946  1.930  -0.012 0.001  0.016  HG3  MGG 24 
MGG HD2  1HD  H 0 1 N N N -4.279 3.370  1.626  -0.389 0.930  2.308  HD2  MGG 25 
MGG HD3  2HD  H 0 1 N N N -2.819 3.900  2.485  1.003  -0.156 2.266  HD3  MGG 26 
MGG HE   HNE  H 0 1 N N N -4.222 1.974  4.186  1.024  2.734  2.796  HE   MGG 27 
MGG HH11 1HH1 H 0 0 N N N -5.683 5.700  4.449  4.625  2.798  3.016  HH11 MGG 28 
MGG HH12 2HH1 H 0 0 N N N -4.661 5.286  2.982  3.179  3.700  3.344  HH12 MGG 29 
MGG HH21 1HH2 H 0 0 N N N -6.069 4.252  5.941  2.981  -0.122 1.626  HH21 MGG 30 
MGG HH22 2HH2 H 0 0 N N N -5.398 2.550  5.807  4.518  0.591  2.026  HH22 MGG 31 
MGG H21  1H2  H 0 1 N N N -0.824 0.850  -3.887 3.375  1.947  -3.674 H21  MGG 32 
MGG H22  2H2  H 0 1 N N N -0.890 -0.887 -4.162 3.820  3.654  -3.699 H22  MGG 33 
MGG H1   1H   H 0 1 N N N 2.535  -1.395 -4.072 6.521  2.136  -2.024 H1   MGG 34 
MGG HXT  HXT  H 0 1 N Y N 0.717  -0.290 0.550  -0.702 -0.294 -3.599 HXT  MGG 35 
# 
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 
MGG N   CA   SING N N 1  
MGG N   C3   SING N N 2  
MGG N   H    SING N N 3  
MGG CA  CB   SING N N 4  
MGG CA  C    SING N N 5  
MGG CA  HA   SING N N 6  
MGG CB  CG   SING N N 7  
MGG CB  HB2  SING N N 8  
MGG CB  HB3  SING N N 9  
MGG CG  CD   SING N N 10 
MGG CG  HG2  SING N N 11 
MGG CG  HG3  SING N N 12 
MGG CD  NE   SING N N 13 
MGG CD  HD2  SING N N 14 
MGG CD  HD3  SING N N 15 
MGG NE  CZ   SING N N 16 
MGG NE  HE   SING N N 17 
MGG CZ  NH1  SING N N 18 
MGG CZ  NH2  DOUB N N 19 
MGG NH1 HH11 SING N N 20 
MGG NH1 HH12 SING N N 21 
MGG NH2 HH21 SING N N 22 
MGG NH2 HH22 SING N N 23 
MGG C3  O3   DOUB N N 24 
MGG C3  C2   SING N N 25 
MGG C2  C1   SING N N 26 
MGG C2  H21  SING N N 27 
MGG C2  H22  SING N N 28 
MGG C1  O12  DOUB N N 29 
MGG C1  O1   SING N N 30 
MGG O1  H1   SING N N 31 
MGG C   O    DOUB N N 32 
MGG C   OXT  SING N N 33 
MGG OXT HXT  SING N N 34 
# 
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 
MGG SMILES           ACDLabs              10.04 "O=C(NC(C(=O)O)CCCNC(=[NH2+])\N)CC(=O)O"                                                                                                                                
MGG InChI            InChI                1.02b "InChI=1/C9H16N4O5/c10-9(11)12-3-1-2-5(8(17)18)13-6(14)4-7(15)16/h5H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H4,10,11,12)/p+1/t5-/m1/s1/fC9H17N4O5/h12-13,15,17H,10-11H2/q+1" 
MGG InChIKey         InChI                1.02b OBXDDNPKMORRHB-PCELFOSDDS                                                                                                                                               
MGG SMILES_CANONICAL CACTVS               3.341 "NC(=[NH2+])NCCC[C@@H](NC(=O)CC(O)=O)C(O)=O"                                                                                                                            
MGG SMILES           CACTVS               3.341 "NC(=[NH2+])NCCC[CH](NC(=O)CC(O)=O)C(O)=O"                                                                                                                              
MGG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@H](C(=O)O)NC(=O)CC(=O)O)CNC(=[NH2+])N"                                                                                                                           
MGG SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)NC(=O)CC(=O)O)CNC(=[NH2+])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 
MGG "SYSTEMATIC NAME" ACDLabs              10.04 "amino({(4R)-4-carboxy-4-[(carboxyacetyl)amino]butyl}amino)methaniminium"                             
MGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4R)-5-hydroxy-4-[(3-hydroxy-3-oxo-propanoyl)amino]-5-oxo-pentyl]amino]methylidene]azanium" 
# 
