data_ZZJ
# 
_chem_comp.id                                    ZZJ 
_chem_comp.name                                  N^2^-methyl-L-alaninamide 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-09-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        102.135 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     ZZJ 
_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        2WRU 
_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 
ZZJ N    N    N 0 1 N N N 12.458 -6.263 46.835 1.298  -0.559 -0.255 N    ZZJ 1  
ZZJ CA   CA   C 0 1 N N S 13.122 -5.373 45.900 0.274  0.369  0.243  CA   ZZJ 2  
ZZJ C    C    C 0 1 N N N 13.766 -4.315 46.701 -1.089 -0.249 0.072  C    ZZJ 3  
ZZJ O    O    O 0 1 N N N 13.582 -3.143 46.417 -1.198 -1.354 -0.417 O    ZZJ 4  
ZZJ CB   CB   C 0 1 N N N 12.067 -4.804 44.866 0.343  1.678  -0.547 CB   ZZJ 5  
ZZJ CM   CM   C 0 1 N N N 11.235 -5.682 47.416 2.593  -0.310 0.392  CM   ZZJ 6  
ZZJ NXT  NXT  N 0 1 N N N 14.527 -4.632 47.739 -2.189 0.426  0.463  NXT  ZZJ 7  
ZZJ H    H    H 0 1 N N N 12.207 -7.100 46.348 1.010  -1.517 -0.130 H    ZZJ 8  
ZZJ HA   HA   H 0 1 N N N 13.889 -5.890 45.304 0.451  0.573  1.299  HA   ZZJ 9  
ZZJ HM1C HM1C H 0 0 N N N 11.375 -5.537 48.497 3.333  -1.010 0.005  HM1C ZZJ 10 
ZZJ HM2C HM2C H 0 0 N N N 11.028 -4.712 46.940 2.914  0.710  0.182  HM2C ZZJ 11 
ZZJ HM3C HM3C H 0 0 N N N 10.388 -6.363 47.244 2.493  -0.445 1.469  HM3C ZZJ 12 
ZZJ HB1C HB1C H 0 0 N N N 11.096 -4.672 45.367 1.330  2.125  -0.423 HB1C ZZJ 13 
ZZJ HB2C HB2C H 0 0 N N N 12.416 -3.834 44.482 0.167  1.474  -1.603 HB2C ZZJ 14 
ZZJ HB3C HB3C H 0 0 N N N 11.955 -5.511 44.030 -0.416 2.366  -0.177 HB3C ZZJ 15 
ZZJ HXT1 HXT1 H 0 0 N N N 14.573 -5.625 47.845 -2.103 1.309  0.853  HXT1 ZZJ 16 
ZZJ HXT2 HXT2 H 0 0 N N N 14.989 -3.972 48.332 -3.067 0.028  0.352  HXT2 ZZJ 17 
# 
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 
ZZJ N   CA   SING N N 1  
ZZJ N   CM   SING N N 2  
ZZJ CA  C    SING N N 3  
ZZJ CA  CB   SING N N 4  
ZZJ C   O    DOUB N N 5  
ZZJ C   NXT  SING N N 6  
ZZJ N   H    SING N N 7  
ZZJ CA  HA   SING N N 8  
ZZJ CM  HM1C SING N N 9  
ZZJ CM  HM2C SING N N 10 
ZZJ CM  HM3C SING N N 11 
ZZJ CB  HB1C SING N N 12 
ZZJ CB  HB2C SING N N 13 
ZZJ CB  HB3C SING N N 14 
ZZJ NXT HXT1 SING N N 15 
ZZJ NXT HXT2 SING N N 16 
# 
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 
ZZJ SMILES           ACDLabs              10.04 "O=C(N)C(NC)C"                                                    
ZZJ SMILES_CANONICAL CACTVS               3.352 "CN[C@@H](C)C(N)=O"                                               
ZZJ SMILES           CACTVS               3.352 "CN[CH](C)C(N)=O"                                                 
ZZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](C(=O)N)NC"                                               
ZZJ SMILES           "OpenEye OEToolkits" 1.6.1 "CC(C(=O)N)NC"                                                    
ZZJ InChI            InChI                1.03  "InChI=1S/C4H10N2O/c1-3(6-2)4(5)7/h3,6H,1-2H3,(H2,5,7)/t3-/m0/s1" 
ZZJ InChIKey         InChI                1.03  QKNFFJHHPCWXTH-VKHMYHEASA-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 
ZZJ "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-methyl-L-alaninamide       
ZZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-methylaminopropanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZJ "Create component"  2009-09-02 EBI  
ZZJ "Modify descriptor" 2011-06-04 RCSB 
#