data_MMO
# 
_chem_comp.id                                    MMO 
_chem_comp.name                                  N~5~-(DIAMINOMETHYLENE)-N~2~-METHYLORNITHINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        188.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMO 
_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        1EB1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MMO N    N    N 0 1 N N N 13.133 -11.401 15.837 2.419  -4.612 1.021 N    MMO 1  
MMO CA   CA   C 0 1 N N S 14.461 -11.725 16.444 1.329  -3.995 1.773 CA   MMO 2  
MMO C    C    C 0 1 N N N 14.731 -10.762 17.610 1.686  -2.525 1.896 C    MMO 3  
MMO O    O    O 0 1 N N N 15.622 -9.910  17.535 2.706  -2.009 1.457 O    MMO 4  
MMO CB   CB   C 0 1 N N N 15.600 -11.697 15.361 1.188  -4.678 3.142 CB   MMO 5  
MMO CG   CG   C 0 1 N N N 15.302 -12.698 14.211 2.490  -4.623 3.954 CG   MMO 6  
MMO CD   CD   C 0 1 N N N 16.434 -12.730 13.160 2.362  -5.317 5.306 CD   MMO 7  
MMO NE   NE   N 0 1 N N N 16.663 -11.409 12.544 1.338  -4.652 6.114 NE   MMO 8  
MMO CZ   CZ   C 0 1 N N N 17.663 -11.179 11.711 1.151  -5.110 7.312 CZ   MMO 9  
MMO NH2  NH2  N 0 1 N N N 18.536 -12.110 11.361 0.208  -4.539 8.134 NH2  MMO 10 
MMO NH1  NH1  N 0 1 N N N 17.800 -9.951  11.183 1.802  -6.155 7.929 NH1  MMO 11 
MMO CN   CN   C 0 1 N N N 12.809 -10.043 15.332 2.186  -6.038 0.850 CN   MMO 12 
MMO OXT  OXT  O 0 1 N Y N ?      ?       ?      0.719  -1.816 2.537 OXT  MMO 13 
MMO H    H    H 0 1 N N N 12.429 -12.135 15.768 2.483  -4.168 0.107 H    MMO 14 
MMO HA   HA   H 0 1 N N N 14.406 -12.759 16.858 0.386  -4.100 1.225 HA   MMO 15 
MMO HCB1 1HCB H 0 0 N N N 16.602 -11.879 15.814 0.394  -4.179 3.713 HCB1 MMO 16 
MMO HCB2 2HCB H 0 0 N N N 15.773 -10.666 14.974 0.880  -5.724 3.020 HCB2 MMO 17 
MMO HCG1 1HCG H 0 0 N N N 14.316 -12.486 13.736 3.297  -5.108 3.393 HCG1 MMO 18 
MMO HCG2 2HCG H 0 0 N N N 15.091 -13.718 14.608 2.785  -3.577 4.103 HCG2 MMO 19 
MMO HCD1 1HCD H 0 0 N N N 16.242 -13.508 12.385 2.104  -6.374 5.181 HCD1 MMO 20 
MMO HCD2 2HCD H 0 0 N N N 17.375 -13.141 13.594 3.317  -5.266 5.840 HCD2 MMO 21 
MMO HH21 1HH2 H 0 0 N N N 19.371 -11.918 10.666 -0.355 -3.756 7.820 HH21 MMO 22 
MMO HH22 2HH2 H 0 0 N N N 18.424 -13.118 11.794 0.047  -4.882 9.075 HH22 MMO 23 
MMO HH11 1HH1 H 0 0 N N N 18.635 -9.759  10.488 1.571  -6.428 8.878 HH11 MMO 24 
MMO HH12 2HH1 H 0 0 N N N 17.072 -9.175  11.475 2.530  -6.687 7.465 HH12 MMO 25 
MMO HC1  1HC  H 0 1 N N N 11.819 -9.802  14.880 1.166  -6.213 0.498 HC1  MMO 26 
MMO HC2  2HC  H 0 1 N N N 13.597 -9.757  14.597 2.324  -6.560 1.801 HC2  MMO 27 
MMO HC3  3HC  H 0 1 N N N 12.989 -9.320  16.162 2.886  -6.451 0.119 HC3  MMO 28 
MMO HXT  HXT  H 0 1 N N N 0.167  0.595   0.721  0.897  -0.855 2.624 HXT  MMO 29 
# 
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 
MMO N   CA   SING N N 1  
MMO N   CN   SING N N 2  
MMO N   H    SING N N 3  
MMO CA  C    SING N N 4  
MMO CA  CB   SING N N 5  
MMO CA  HA   SING N N 6  
MMO C   O    DOUB N N 7  
MMO C   OXT  SING N N 8  
MMO CB  CG   SING N N 9  
MMO CB  HCB1 SING N N 10 
MMO CB  HCB2 SING N N 11 
MMO CG  CD   SING N N 12 
MMO CG  HCG1 SING N N 13 
MMO CG  HCG2 SING N N 14 
MMO CD  NE   SING N N 15 
MMO CD  HCD1 SING N N 16 
MMO CD  HCD2 SING N N 17 
MMO NE  CZ   DOUB N N 18 
MMO CZ  NH2  SING N N 19 
MMO CZ  NH1  SING N N 20 
MMO NH2 HH21 SING N N 21 
MMO NH2 HH22 SING N N 22 
MMO NH1 HH11 SING N N 23 
MMO NH1 HH12 SING N N 24 
MMO CN  HC1  SING N N 25 
MMO CN  HC2  SING N N 26 
MMO CN  HC3  SING N N 27 
MMO OXT HXT  SING N N 28 
# 
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 
MMO SMILES           ACDLabs              10.04 O=C(O)C(NC)CCC/N=C(\N)N                                                                                       
MMO InChI            InChI                1.02b InChI=1/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1/f/h12H,8-9H2 
MMO InChIKey         InChI                1.02b NTWVQPHTOUKMDI-ADZPZWMSDV                                                                                     
MMO SMILES_CANONICAL CACTVS               3.341 CN[C@@H](CCCN=C(N)N)C(O)=O                                                                                    
MMO SMILES           CACTVS               3.341 CN[CH](CCCN=C(N)N)C(O)=O                                                                                      
MMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@@H](CCCN=C(N)N)C(=O)O                                                                                    
MMO SMILES           "OpenEye OEToolkits" 1.5.0 CNC(CCCN=C(N)N)C(=O)O                                                                                         
# 
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 
MMO "SYSTEMATIC NAME" ACDLabs              10.04 N~5~-(diaminomethylidene)-N~2~-methyl-L-ornithine               
MMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-(diaminomethylideneamino)-2-methylamino-pentanoic acid" 
# 
