data_ALM
# 
_chem_comp.id                                    ALM 
_chem_comp.name                                  1-METHYL-ALANINAL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         3-AMINO-BUTAN-2-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        87.120 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     ALM 
_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        1HNE 
_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 
ALM N   N   N 0 1 N N N 40.676 11.098 53.815 -0.909 0.535  1.508  N   ALM 1  
ALM CA  CA  C 0 1 N N S 41.428 10.820 55.057 0.282  0.415  0.658  CA  ALM 2  
ALM C   C   C 0 1 N N N 42.569 9.846  54.791 -0.131 0.003  -0.731 C   ALM 3  
ALM O   O   O 0 1 N N N 43.327 9.582  55.943 -1.118 -0.672 -0.891 O   ALM 4  
ALM CB  CB  C 0 1 N N N 40.420 10.273 56.090 1.222  -0.640 1.244  CB  ALM 5  
ALM CM  CM  C 0 1 N N N 43.540 10.183 53.629 0.686  0.436  -1.920 CM  ALM 6  
ALM H   1HN H 0 1 N N N 39.912 11.750 53.993 -0.580 0.708  2.446  H   ALM 7  
ALM H2  2HN H 0 1 N Y N 40.345 10.240 53.373 -1.350 -0.371 1.519  H2  ALM 8  
ALM HA  HA  H 0 1 N N N 41.903 11.747 55.454 0.796  1.375  0.615  HA  ALM 9  
ALM HB1 1HB H 0 1 N N N 40.987 10.063 57.026 1.521  -0.342 2.248  HB1 ALM 10 
ALM HB2 2HB H 0 1 N N N 39.548 10.949 56.249 0.708  -1.600 1.287  HB2 ALM 11 
ALM HB3 3HB H 0 1 N N N 39.850 9.389  55.718 2.106  -0.729 0.612  HB3 ALM 12 
ALM HM1 1HM H 0 1 N N N 44.375 9.470  53.434 0.236  0.046  -2.832 HM1 ALM 13 
ALM HM2 2HM H 0 1 N N N 42.955 10.332 52.691 0.714  1.525  -1.965 HM2 ALM 14 
ALM HM3 3HM H 0 1 N N N 43.956 11.206 53.780 1.701  0.051  -1.822 HM3 ALM 15 
# 
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 
ALM N  CA  SING N N 1  
ALM N  H   SING N N 2  
ALM N  H2  SING N N 3  
ALM CA C   SING N N 4  
ALM CA CB  SING N N 5  
ALM CA HA  SING N N 6  
ALM C  O   DOUB N N 7  
ALM C  CM  SING N N 8  
ALM CB HB1 SING N N 9  
ALM CB HB2 SING N N 10 
ALM CB HB3 SING N N 11 
ALM CM HM1 SING N N 12 
ALM CM HM2 SING N N 13 
ALM CM HM3 SING N N 14 
# 
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 
ALM SMILES           ACDLabs              10.04 "O=C(C)C(N)C"                                         
ALM InChI            InChI                1.02b "InChI=1/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3/t3-/m0/s1" 
ALM InChIKey         InChI                1.02b OLYWGXUJESDUAC-VKHMYHEABD                             
ALM SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C(C)=O"                                     
ALM SMILES           CACTVS               3.341 "C[CH](N)C(C)=O"                                      
ALM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)C)N"                                    
ALM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)C)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 
ALM "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-aminobutan-2-one" 
ALM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-aminobutan-2-one" 
# 
