data_DAM
# 
_chem_comp.id                                    DAM 
_chem_comp.name                                  N-METHYL-ALPHA-BETA-DEHYDROALANINE 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        101.104 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DAM 
_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        1LCM 
_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 
DAM N   N   N 0 1 N N N 5.596 5.471 6.409 -1.321 -0.659 -0.000 N   DAM 1  
DAM CM  CM  C 0 1 N N N 4.497 6.449 6.643 -2.711 -0.197 -0.000 CM  DAM 2  
DAM CA  CA  C 0 1 N N N 6.920 5.943 5.919 -0.275 0.270  -0.000 CA  DAM 3  
DAM CB  CB  C 0 1 N N N 7.276 7.236 6.069 -0.543 1.578  0.000  CB  DAM 4  
DAM C   C   C 0 1 N N N 7.858 4.979 5.257 1.125  -0.195 -0.000 C   DAM 5  
DAM O   O   O 0 1 N N N 8.721 4.434 5.916 1.369  -1.386 -0.000 O   DAM 6  
DAM OXT OXT O 0 1 N Y N 7.766 4.772 3.973 2.132  0.699  0.000  OXT DAM 7  
DAM H   HN  H 0 1 N N N 5.767 5.030 7.290 -1.126 -1.609 0.004  H   DAM 8  
DAM HM1 HM1 H 0 1 N N N 4.442 6.690 7.715 -2.894 0.405  0.890  HM1 DAM 9  
DAM HM2 HM2 H 0 1 N N N 4.695 7.367 6.071 -2.894 0.405  -0.890 HM2 DAM 10 
DAM HM3 HM3 H 0 1 N N N 3.542 6.012 6.316 -3.380 -1.057 -0.000 HM3 DAM 11 
DAM HB1 HB1 H 0 1 N N N 8.263 7.368 5.651 0.264  2.296  0.000  HB1 DAM 12 
DAM HB2 HB2 H 0 1 N N N 6.676 8.007 6.529 -1.568 1.919  0.000  HB2 DAM 13 
DAM HXT HXT H 0 1 N Y N 8.447 4.169 3.699 3.033  0.347  0.000  HXT DAM 14 
# 
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 
DAM N   CM  SING N N 1  
DAM N   CA  SING N N 2  
DAM N   H   SING N N 3  
DAM CM  HM1 SING N N 4  
DAM CM  HM2 SING N N 5  
DAM CM  HM3 SING N N 6  
DAM CA  CB  DOUB N N 7  
DAM CA  C   SING N N 8  
DAM CB  HB1 SING N N 9  
DAM CB  HB2 SING N N 10 
DAM C   O   DOUB N N 11 
DAM C   OXT SING N N 12 
DAM OXT HXT SING N N 13 
# 
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 
DAM SMILES           ACDLabs              10.04 "O=C(O)C(=C)\NC"                                           
DAM InChI            InChI                1.02b "InChI=1/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/f/h6H" 
DAM InChIKey         InChI                1.02b FLEYLGCAQDCGHN-BRMMOCHJCR                                  
DAM SMILES_CANONICAL CACTVS               3.341 "CNC(=C)C(O)=O"                                            
DAM SMILES           CACTVS               3.341 "CNC(=C)C(O)=O"                                            
DAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=C)C(=O)O"                                            
DAM SMILES           "OpenEye OEToolkits" 1.5.0 "CNC(=C)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 
DAM "SYSTEMATIC NAME" ACDLabs              10.04 "2-(methylamino)prop-2-enoic acid" 
DAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylaminoprop-2-enoic acid"   
# 
