data_0AB
# 
_chem_comp.id                                    0AB 
_chem_comp.name                                  "(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-10 
_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                        127.141 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     0AB 
_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        1HEG 
_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 
0AB N    N    N 0 1 N N N -6.277 16.910 22.755 -0.513 1.297  -1.248 N    0AB 1  
0AB CA   CA   C 0 1 N N S -5.196 17.143 21.863 -0.147 0.970  0.137  CA   0AB 2  
0AB C    C    C 0 1 N N N -4.253 18.199 22.473 1.226  0.326  0.169  C    0AB 3  
0AB O    O    O 0 1 N N N -4.434 18.654 23.600 2.157  0.846  0.737  O    0AB 4  
0AB CB   CB   C 0 1 N N S -5.589 17.486 20.437 -1.141 -0.046 0.713  CB   0AB 5  
0AB CG1  CG1  C 0 1 N N N -7.059 17.853 20.200 -2.564 0.345  0.308  CG1  0AB 6  
0AB CG2  CG2  C 0 1 N N N -4.672 18.535 19.802 -0.825 -1.415 0.176  CG2  0AB 7  
0AB O1   O1   O 0 1 N N N -3.172 18.600 21.652 1.357  -0.857 -0.468 O1   0AB 8  
0AB C1   C1   C 0 1 N N N -3.563 18.447 20.278 0.330  -1.729 -0.343 C1   0AB 9  
0AB HN1  1HN  H 0 1 N N N -5.931 16.855 23.692 0.151  1.938  -1.656 HN1  0AB 10 
0AB HA2  2HA  H 0 1 N N N -6.934 17.661 22.686 -0.598 0.461  -1.806 HA2  0AB 11 
0AB HB   HB   H 0 1 N N N -4.671 16.182 21.754 -0.146 1.875  0.743  HB   0AB 12 
0AB HA   HA   H 0 1 N N N -5.450 16.522 19.926 -1.063 -0.055 1.801  HA   0AB 13 
0AB HG11 1HG1 H 0 0 N N N -7.576 17.941 21.167 -2.642 0.354  -0.780 HG11 0AB 14 
0AB HG12 2HG1 H 0 0 N N N -7.116 18.813 19.666 -3.270 -0.376 0.717  HG12 0AB 15 
0AB HG13 3HG1 H 0 0 N N N -7.540 17.068 19.597 -2.792 1.338  0.696  HG13 0AB 16 
0AB HG2  HG2  H 0 1 N N N -4.970 19.245 19.045 -1.592 -2.174 0.223  HG2  0AB 17 
0AB H1   H1   H 0 1 N N N -2.767 18.226 19.583 0.474  -2.741 -0.692 H1   0AB 18 
# 
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 
0AB N   CA   SING N N 1  
0AB N   HN1  SING N N 2  
0AB N   HA2  SING N N 3  
0AB CA  C    SING N N 4  
0AB CA  CB   SING N N 5  
0AB CA  HB   SING N N 6  
0AB C   O    DOUB N N 7  
0AB C   O1   SING N N 8  
0AB CB  CG1  SING N N 9  
0AB CB  CG2  SING N N 10 
0AB CB  HA   SING N N 11 
0AB CG1 HG11 SING N N 12 
0AB CG1 HG12 SING N N 13 
0AB CG1 HG13 SING N N 14 
0AB CG2 C1   DOUB N N 15 
0AB CG2 HG2  SING N N 16 
0AB O1  C1   SING N N 17 
0AB C1  H1   SING N N 18 
# 
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 
0AB SMILES           ACDLabs              10.04 "O=C1OC=CC(C)C1N"                                                 
0AB InChI            InChI                1.02b "InChI=1/C6H9NO2/c1-4-2-3-9-6(8)5(4)7/h2-5H,7H2,1H3/t4-,5-/m0/s1" 
0AB InChIKey         InChI                1.02b SBDJAXOULWQEQY-WHFBIAKZBR                                         
0AB SMILES_CANONICAL CACTVS               3.341 "C[C@H]1C=COC(=O)[C@H]1N"                                         
0AB SMILES           CACTVS               3.341 "C[CH]1C=COC(=O)[CH]1N"                                           
0AB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C=COC(=O)[C@H]1N"                                         
0AB SMILES           "OpenEye OEToolkits" 1.5.0 "CC1C=COC(=O)C1N"                                                 
# 
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 
0AB "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one" 
0AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4S)-3-amino-4-methyl-3,4-dihydropyran-2-one"     
# 
