data_02L
#

_chem_comp.id                                   02L
_chem_comp.name                                 "N-(2,2-dimethylpropyl)-L-asparagine"
_chem_comp.type                                 "L-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C9 H18 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ASN
_chem_comp.pdbx_synonyms                        "N-beta-neopentyl asparagine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-06-17
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       202.251
_chem_comp.one_letter_code                      N
_chem_comp.three_letter_code                    02L
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3SDI
_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
02L  CA    CA    C  0  1  N  N  S  10.020  -136.407  19.265   2.496  -0.355  -0.302  CA    02L   1  
02L  C     C     C  0  1  N  N  N  11.053  -136.240  18.166   3.733   0.434   0.041  C     02L   2  
02L  N     N     N  0  1  N  N  N  10.519  -136.010  20.587   2.557  -1.670   0.351  N     02L   3  
02L  CB    CB    C  0  1  N  N  N   8.884  -135.504  18.830   1.257   0.399   0.185  CB    02L   4  
02L  CG    CG    C  0  1  N  N  N   7.601  -135.702  19.601   0.016  -0.328  -0.265  CG    02L   5  
02L  OD1   OD1   O  0  1  N  N  N   7.381  -136.753  20.213   0.113  -1.349  -0.912  OD1   02L   6  
02L  ND2   ND2   N  0  1  N  N  N   6.786  -134.644  19.507  -1.201   0.157   0.052  ND2   02L   7  
02L  C36   C36   C  0  1  N  N  N   5.457  -134.543  20.141  -2.407  -0.550  -0.385  C36   02L   8  
02L  C37   C37   C  0  1  N  N  N   4.361  -134.324  19.076  -3.645   0.205   0.102  C37   02L   9  
02L  C40   C40   C  0  1  N  N  N   4.289  -135.530  18.142  -3.626   0.283   1.630  C40   02L  10  
02L  C38   C38   C  0  1  N  N  N   3.006  -134.133  19.753  -3.643   1.619  -0.481  C38   02L  11  
02L  C39   C39   C  0  1  N  N  N   4.654  -133.080  18.244  -4.905  -0.534  -0.354  C39   02L  12  
02L  O     O     O  0  1  N  N  N  11.724  -135.219  18.044   4.392   0.135   1.008  O     02L  13  
02L  HA    HA    H  0  1  N  N  N   9.728  -137.461  19.384   2.438  -0.489  -1.383  HA    02L  14  
02L  H     H     H  0  1  N  N  N   9.799  -136.141  21.269   3.330  -2.213  -0.002  H     02L  15  
02L  HB2   HB2   H  0  1  N  N  N   9.207  -134.462  18.974   1.271   0.455   1.274  HB2   02L  16  
02L  HB3   HB3   H  0  1  N  N  N   8.676  -135.710  17.770   1.259   1.407  -0.230  HB3   02L  17  
02L  HD21  HD21  H  0  0  N  N  N   7.101  -133.864  18.967  -1.278   0.974   0.570  HD21  02L  18  
02L  H36   H36   H  0  1  N  N  N   5.247  -135.475  20.687  -2.421  -0.606  -1.474  H36   02L  19  
02L  H36A  H36A  H  0  0  N  N  N   5.455  -133.693  20.839  -2.408  -1.558   0.030  H36A  02L  20  
02L  H40   H40   H  0  1  N  N  N   3.506  -135.364  17.388  -2.728   0.809   1.956  H40   02L  21  
02L  H40A  H40A  H  0  0  N  N  N   5.259  -135.663  17.640  -4.508   0.821   1.978  H40A  02L  22  
02L  H40B  H40B  H  0  0  N  N  N   4.051  -136.432  18.725  -3.627  -0.725   2.046  H40B  02L  23  
02L  H38   H38   H  0  1  N  N  N   2.232  -133.978  18.987  -3.657   1.563  -1.569  H38   02L  24  
02L  H38A  H38A  H  0  0  N  N  N   2.762  -135.028  20.344  -4.525   2.157  -0.133  H38A  02L  25  
02L  H38B  H38B  H  0  0  N  N  N   3.048  -133.256  20.415  -2.746   2.145  -0.155  H38B  02L  26  
02L  H39   H39   H  0  1  N  N  N   3.861  -132.945  17.494  -4.907  -1.541   0.061  H39   02L  27  
02L  H39A  H39A  H  0  0  N  N  N   4.690  -132.199  18.902  -5.787   0.004  -0.007  H39A  02L  28  
02L  H39B  H39B  H  0  0  N  N  N   5.623  -133.198  17.736  -4.919  -0.590  -1.443  H39B  02L  29  
02L  OXT   OXT   O  0  1  N  Y  N       ?         ?       ?   4.102   1.470  -0.729  OXT   02L  30  
02L  HXT   HXT   H  0  1  N  Y  N       ?         ?       ?   4.903   1.946  -0.469  HXT   02L  31  
02L  H2    H2    H  0  1  N  Y  N  11.311  -136.572  20.827   2.611  -1.573   1.354  H2    02L  32  
#   #
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
02L  C    CA    SING  N  N   1  
02L  CB   CA    SING  N  N   2  
02L  CA   N     SING  N  N   3  
02L  CA   HA    SING  N  N   4  
02L  O    C     DOUB  N  N   5  
02L  N    H     SING  N  N   6  
02L  CB   CG    SING  N  N   7  
02L  CB   HB2   SING  N  N   8  
02L  CB   HB3   SING  N  N   9  
02L  ND2  CG    SING  N  N  10  
02L  CG   OD1   DOUB  N  N  11  
02L  ND2  C36   SING  N  N  12  
02L  ND2  HD21  SING  N  N  13  
02L  C37  C36   SING  N  N  14  
02L  C36  H36   SING  N  N  15  
02L  C36  H36A  SING  N  N  16  
02L  C40  C37   SING  N  N  17  
02L  C39  C37   SING  N  N  18  
02L  C37  C38   SING  N  N  19  
02L  C40  H40   SING  N  N  20  
02L  C40  H40A  SING  N  N  21  
02L  C40  H40B  SING  N  N  22  
02L  C38  H38   SING  N  N  23  
02L  C38  H38A  SING  N  N  24  
02L  C38  H38B  SING  N  N  25  
02L  C39  H39   SING  N  N  26  
02L  C39  H39A  SING  N  N  27  
02L  C39  H39B  SING  N  N  28  
02L  C    OXT   SING  N  N  29  
02L  OXT  HXT   SING  N  N  30  
02L  N    H2    SING  N  N  31  
#   #
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
02L  SMILES            ACDLabs               12.01  "O=C(NCC(C)(C)C)CC(N)C(=O)O"  
02L  InChI             InChI                 1.03   "InChI=1S/C9H18N2O3/c1-9(2,3)5-11-7(12)4-6(10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1"  
02L  InChIKey          InChI                 1.03   KANDDIFOWGGKRK-LURJTMIESA-N  
02L  SMILES_CANONICAL  CACTVS                3.370  "CC(C)(C)CNC(=O)C[C@H](N)C(O)=O"  
02L  SMILES            CACTVS                3.370  "CC(C)(C)CNC(=O)C[CH](N)C(O)=O"  
02L  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CC(C)(C)CNC(=O)C[C@@H](C(=O)O)N"  
02L  SMILES            "OpenEye OEToolkits"  1.7.2  "CC(C)(C)CNC(=O)CC(C(=O)O)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
02L  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2,2-dimethylpropyl)-L-asparagine"  
02L  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "(2S)-2-azanyl-4-(2,2-dimethylpropylamino)-4-oxidanylidene-butanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
02L  "Create component"  2011-06-17  RCSB  
02L  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     02L
_pdbx_chem_comp_synonyms.name        "N-beta-neopentyl asparagine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
