data_I8A
#

_chem_comp.id                                   I8A
_chem_comp.name                                 "N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H22 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-21
_chem_comp.pdbx_modified_date                   2022-02-04
_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                       210.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I8A
_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       5SDM
_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
I8A  N1   N1   N  0  1  N  N  N  13.124  19.295  25.402   0.834   0.067   0.173  N1   I8A   1  
I8A  C4   C1   C  0  1  N  N  N  12.241  20.296  26.018   1.352  -1.272   0.492  C4   I8A   2  
I8A  C5   C2   C  0  1  N  N  N  12.941  17.937  25.272  -0.379   0.609  -0.053  C5   I8A   3  
I8A  C6   C3   C  0  1  N  N  N  11.308  16.158  24.898  -2.800   0.424  -0.257  C6   I8A   4  
I8A  C7   C4   C  0  1  N  N  N  10.062  16.337  24.078  -3.872  -0.662  -0.151  C7   I8A   5  
I8A  C8   C5   C  0  1  N  N  N   9.436  15.146  23.438  -5.312  -0.270  -0.492  C8   I8A   6  
I8A  C10  C6   C  0  1  N  N  N  14.205  20.148  24.874   2.220   0.555   0.215  C10  I8A   7  
I8A  C1   C7   C  0  1  N  N  N  12.489  22.029  24.170   3.924  -1.345   0.553  C1   I8A   8  
I8A  C2   C8   C  0  1  N  N  N  13.206  21.332  25.316   2.671  -0.862  -0.179  C2   I8A   9  
I8A  C3   C9   C  0  1  N  N  N  13.736  22.369  26.292   2.714  -1.119  -1.687  C3   I8A  10  
I8A  O1   O1   O  0  1  N  N  N  13.863  17.216  24.882  -0.479   1.796  -0.295  O1   I8A  11  
I8A  N2   N2   N  0  1  N  N  N  11.722  17.430  25.478  -1.482  -0.165  -0.012  N2   I8A  12  
I8A  C9   C10  C  0  1  N  N  N  10.125  16.168  22.599  -4.911  -0.524   0.963  C9   I8A  13  
I8A  C11  C11  C  0  1  N  N  N  14.484  19.982  23.381   2.677   0.972   1.614  C11  I8A  14  
I8A  C12  C12  C  0  1  N  N  N  15.521  20.010  25.628   2.527   1.613  -0.847  C12  I8A  15  
I8A  H7   H1   H  0  1  N  N  N  12.245  20.317  27.118   1.449  -1.456   1.562  H7   I8A  16  
I8A  H8   H2   H  0  1  N  N  N  11.203  20.297  25.655   0.831  -2.075  -0.029  H8   I8A  17  
I8A  H11  H3   H  0  1  N  N  N  12.113  15.774  24.255  -2.823   0.861  -1.255  H11  I8A  18  
I8A  H10  H4   H  0  1  N  N  N  11.110  15.439  25.706  -2.995   1.200   0.483  H10  I8A  19  
I8A  H12  H5   H  0  1  N  N  N   9.364  17.106  24.441  -3.549  -1.669  -0.416  H12  I8A  20  
I8A  H13  H6   H  0  1  N  N  N   9.885  14.150  23.571  -5.495   0.762  -0.791  H13  I8A  21  
I8A  H14  H7   H  0  1  N  N  N   8.341  15.053  23.402  -5.935  -1.019  -0.980  H14  I8A  22  
I8A  H3   H8   H  0  1  N  N  N  12.106  21.277  23.465   4.770  -0.712   0.282  H3   I8A  23  
I8A  H1   H9   H  0  1  N  N  N  11.650  22.619  24.567   3.760  -1.291   1.629  H1   I8A  24  
I8A  H2   H10  H  0  1  N  N  N  13.192  22.696  23.649   4.136  -2.376   0.269  H2   I8A  25  
I8A  H4   H11  H  0  1  N  N  N  14.254  21.863  27.120   2.980  -2.160  -1.870  H4   I8A  26  
I8A  H5   H12  H  0  1  N  N  N  14.440  23.036  25.772   1.735  -0.913  -2.119  H5   I8A  27  
I8A  H6   H13  H  0  1  N  N  N  12.898  22.959  26.690   3.458  -0.468  -2.145  H6   I8A  28  
I8A  H9   H14  H  0  1  N  N  N  11.075  17.938  26.047  -1.402  -1.112   0.181  H9   I8A  29  
I8A  H15  H15  H  0  1  N  N  N  11.082  15.927  22.113  -5.272  -1.439   1.432  H15  I8A  30  
I8A  H16  H16  H  0  1  N  N  N   9.538  16.829  21.944  -4.831   0.342   1.621  H16  I8A  31  
I8A  H18  H17  H  0  1  N  N  N  15.301  20.656  23.083   2.299   0.259   2.348  H18  I8A  32  
I8A  H19  H18  H  0  1  N  N  N  14.774  18.941  23.176   3.766   0.987   1.651  H19  I8A  33  
I8A  H17  H19  H  0  1  N  N  N  13.578  20.230  22.809   2.292   1.966   1.841  H17  I8A  34  
I8A  H20  H20  H  0  1  N  N  N  16.274  20.674  25.177   2.148   2.580  -0.516  H20  I8A  35  
I8A  H21  H21  H  0  1  N  N  N  15.371  20.288  26.682   3.605   1.676  -0.996  H21  I8A  36  
I8A  H22  H22  H  0  1  N  N  N  15.869  18.968  25.570   2.046   1.336  -1.785  H22  I8A  37  
#   #
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
I8A  C1   C2   SING  N  N   1  
I8A  C2   C3   SING  N  N   2  
I8A  C2   C4   SING  N  N   3  
I8A  C4   N1   SING  N  N   4  
I8A  N1   C5   SING  N  N   5  
I8A  C5   O1   DOUB  N  N   6  
I8A  C5   N2   SING  N  N   7  
I8A  N2   C6   SING  N  N   8  
I8A  C6   C7   SING  N  N   9  
I8A  C7   C8   SING  N  N  10  
I8A  C8   C9   SING  N  N  11  
I8A  N1   C10  SING  N  N  12  
I8A  C10  C11  SING  N  N  13  
I8A  C10  C12  SING  N  N  14  
I8A  C2   C10  SING  N  N  15  
I8A  C7   C9   SING  N  N  16  
I8A  C4   H7   SING  N  N  17  
I8A  C4   H8   SING  N  N  18  
I8A  C6   H11  SING  N  N  19  
I8A  C6   H10  SING  N  N  20  
I8A  C7   H12  SING  N  N  21  
I8A  C8   H13  SING  N  N  22  
I8A  C8   H14  SING  N  N  23  
I8A  C1   H3   SING  N  N  24  
I8A  C1   H1   SING  N  N  25  
I8A  C1   H2   SING  N  N  26  
I8A  C3   H4   SING  N  N  27  
I8A  C3   H5   SING  N  N  28  
I8A  C3   H6   SING  N  N  29  
I8A  N2   H9   SING  N  N  30  
I8A  C9   H15  SING  N  N  31  
I8A  C9   H16  SING  N  N  32  
I8A  C11  H18  SING  N  N  33  
I8A  C11  H19  SING  N  N  34  
I8A  C11  H17  SING  N  N  35  
I8A  C12  H20  SING  N  N  36  
I8A  C12  H21  SING  N  N  37  
I8A  C12  H22  SING  N  N  38  
#   #
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
I8A  SMILES            ACDLabs               12.01  "CC1(C)N(CC1(C)C)C(=O)NCC1CC1"  
I8A  InChI             InChI                 1.03   "InChI=1S/C12H22N2O/c1-11(2)8-14(12(11,3)4)10(15)13-7-9-5-6-9/h9H,5-8H2,1-4H3,(H,13,15)"  
I8A  InChIKey          InChI                 1.03   SMWGIHJAGGUFFL-UHFFFAOYSA-N  
I8A  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CN(C(=O)NCC2CC2)C1(C)C"  
I8A  SMILES            CACTVS                3.385  "CC1(C)CN(C(=O)NCC2CC2)C1(C)C"  
I8A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CN(C1(C)C)C(=O)NCC2CC2)C"  
I8A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CN(C1(C)C)C(=O)NCC2CC2)C"  
#   #
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
I8A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(cyclopropylmethyl)-2,2,3,3-tetramethylazetidine-1-carboxamide"  
I8A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(cyclopropylmethyl)-2,2,3,3-tetramethyl-azetidine-1-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I8A  "Create component"  2022-01-21  RCSB  
I8A  "Initial release"   2022-02-09  RCSB  
##
