data_BAE
#

_chem_comp.id                                   BAE
_chem_comp.name                                 N-methyltrimethylacetamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H13 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N,2,2-trimethylpropanamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-01-10
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       115.174
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BAE
_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       4IOO
_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
BAE  CAB  CAB  C  0  1  N  N  N  12.286  6.989   0.247   1.895   1.138   0.000  CAB  BAE   1  
BAE  CAH  CAH  C  0  1  N  N  N  13.385  6.102   0.806   1.014  -0.112  -0.000  CAH  BAE   2  
BAE  CAC  CAC  C  0  1  N  N  N  13.088  5.780   2.275   1.311  -0.945  -1.249  CAC  BAE   3  
BAE  CAD  CAD  C  0  1  N  N  N  14.711  6.806   0.730   1.311  -0.945   1.249  CAD  BAE   4  
BAE  CAG  CAG  C  0  1  N  N  N  13.502  4.772   0.020  -0.436   0.295   0.000  CAG  BAE   5  
BAE  OAE  OAE  O  0  1  N  N  N  14.495  4.039   0.124  -0.736   1.470   0.000  OAE  BAE   6  
BAE  N    N    N  0  1  N  N  N  12.456  4.465  -0.771  -1.401  -0.647  -0.000  N    BAE   7  
BAE  CAA  CAA  C  0  1  N  N  N  12.506  3.191  -1.547  -2.811  -0.250  -0.000  CAA  BAE   8  
BAE  H1   H1   H  0  1  N  N  N  12.234  7.921   0.830   1.684   1.732  -0.890  H1   BAE   9  
BAE  H2   H2   H  0  1  N  N  N  12.505  7.226  -0.805   1.684   1.731   0.890  H2   BAE  10  
BAE  H3   H3   H  0  1  N  N  N  11.322  6.463   0.311   2.945   0.844   0.000  H3   BAE  11  
BAE  H4   H4   H  0  1  N  N  N  13.002  6.716   2.846   2.360  -1.239  -1.249  H4   BAE  12  
BAE  H5   H5   H  0  1  N  N  N  12.143  5.221   2.344   0.683  -1.836  -1.250  H5   BAE  13  
BAE  H6   H6   H  0  1  N  N  N  13.905  5.172   2.689   1.100  -0.352  -2.139  H6   BAE  14  
BAE  H7   H7   H  0  1  N  N  N  14.655  7.756   1.282   1.100  -0.352   2.139  H7   BAE  15  
BAE  H8   H8   H  0  1  N  N  N  15.490  6.169   1.175   0.683  -1.836   1.249  H8   BAE  16  
BAE  H9   H9   H  0  1  N  N  N  14.959  7.008  -0.323   2.360  -1.240   1.249  H9   BAE  17  
BAE  H10  H10  H  0  1  N  N  N  11.666  5.075  -0.837  -1.161  -1.587  -0.000  H10  BAE  18  
BAE  H11  H11  H  0  1  N  N  N  11.585  3.085  -2.139  -3.022   0.342   0.890  H11  BAE  19  
BAE  H12  H12  H  0  1  N  N  N  13.375  3.206  -2.221  -3.022   0.343  -0.890  H12  BAE  20  
BAE  H13  H13  H  0  1  N  N  N  12.595  2.342  -0.853  -3.439  -1.142  -0.000  H13  BAE  21  
#   #
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
BAE  CAA  N    SING  N  N   1  
BAE  N    CAG  SING  N  N   2  
BAE  CAG  OAE  DOUB  N  N   3  
BAE  CAG  CAH  SING  N  N   4  
BAE  CAB  CAH  SING  N  N   5  
BAE  CAD  CAH  SING  N  N   6  
BAE  CAH  CAC  SING  N  N   7  
BAE  CAB  H1   SING  N  N   8  
BAE  CAB  H2   SING  N  N   9  
BAE  CAB  H3   SING  N  N  10  
BAE  CAC  H4   SING  N  N  11  
BAE  CAC  H5   SING  N  N  12  
BAE  CAC  H6   SING  N  N  13  
BAE  CAD  H7   SING  N  N  14  
BAE  CAD  H8   SING  N  N  15  
BAE  CAD  H9   SING  N  N  16  
BAE  N    H10  SING  N  N  17  
BAE  CAA  H11  SING  N  N  18  
BAE  CAA  H12  SING  N  N  19  
BAE  CAA  H13  SING  N  N  20  
#   #
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
BAE  SMILES            ACDLabs               12.01  "O=C(NC)C(C)(C)C"  
BAE  InChI             InChI                 1.03   "InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8)"  
BAE  InChIKey          InChI                 1.03   QMKKJBRRKIKWFK-UHFFFAOYSA-N  
BAE  SMILES_CANONICAL  CACTVS                3.370  "CNC(=O)C(C)(C)C"  
BAE  SMILES            CACTVS                3.370  "CNC(=O)C(C)(C)C"  
BAE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(C)(C)C(=O)NC"  
BAE  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(C)(C)C(=O)NC"  
#   #
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
BAE  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,2,2-trimethylpropanamide"  
BAE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "N,2,2-trimethylpropanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BAE  "Create component"  2013-01-10  RCSB  
BAE  "Initial release"   2013-10-02  RCSB  
BAE  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BAE
_pdbx_chem_comp_synonyms.name        "N,2,2-trimethylpropanamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
