data_8AK
#

_chem_comp.id                                   8AK
_chem_comp.name                                 "N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-14
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       208.257
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8AK
_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       5SBS
_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
8AK  C10  C1   C  0  1  Y  N  N   1.236  4.438  -10.531   0.826   0.372   0.056  C10  8AK   1  
8AK  C13  C2   C  0  1  N  N  N   0.472  6.855  -13.292   4.411   1.112  -0.148  C13  8AK   2  
8AK  C01  C3   C  0  1  N  N  N  -1.634  2.480   -7.017  -0.231  -1.988  -1.257  C01  8AK   3  
8AK  C02  C4   C  0  1  N  N  N  -0.143  2.590   -7.356  -1.015  -1.768   0.038  C02  8AK   4  
8AK  C03  C5   C  0  1  N  N  N   0.790  2.780   -6.135  -0.100  -2.023   1.237  C03  8AK   5  
8AK  N04  N1   N  0  1  N  N  N   0.098  3.707   -8.329  -1.506  -0.389   0.083  N04  8AK   6  
8AK  C05  C6   C  0  1  N  N  N  -0.609  5.026   -8.300  -2.947  -0.123   0.082  C05  8AK   7  
8AK  C06  C7   C  0  1  N  N  N  -0.556  5.969   -7.063  -3.411   1.258   0.548  C06  8AK   8  
8AK  C07  C8   C  0  1  N  N  N   0.288  6.267   -8.296  -3.478   0.888  -0.935  C07  8AK   9  
8AK  C08  C9   C  0  1  N  N  N   0.987  3.394   -9.455  -0.632   0.637   0.126  C08  8AK  10  
8AK  O09  O1   O  0  1  N  N  N   1.511  2.323   -9.515  -1.038   1.778   0.222  O09  8AK  11  
8AK  C11  C10  C  0  1  Y  N  N   0.289  5.018  -11.403   1.868   1.338  -0.020  C11  8AK  12  
8AK  C12  C11  C  0  1  Y  N  N   0.994  5.924  -12.169   2.998   0.595  -0.062  C12  8AK  13  
8AK  O14  O2   O  0  1  Y  N  N   2.274  5.787  -11.826   2.616  -0.688  -0.013  O14  8AK  14  
8AK  N15  N2   N  0  1  Y  N  N   2.466  4.892  -10.801   1.414  -0.798   0.058  N15  8AK  15  
8AK  H1   H1   H  0  1  N  N  N   1.319  7.380  -13.757   5.105   0.271  -0.164  H1   8AK  16  
8AK  H2   H2   H  0  1  N  N  N  -0.049  6.255  -14.053   4.529   1.698  -1.059  H2   8AK  17  
8AK  H3   H3   H  0  1  N  N  N  -0.225  7.591  -12.864   4.622   1.739   0.718  H3   8AK  18  
8AK  H4   H4   H  0  1  N  N  N  -1.789  1.657   -6.304   0.462  -2.819  -1.126  H4   8AK  19  
8AK  H5   H5   H  0  1  N  N  N  -1.978  3.423   -6.568  -0.924  -2.217  -2.067  H5   8AK  20  
8AK  H6   H6   H  0  1  N  N  N  -2.205  2.281   -7.936   0.328  -1.084  -1.502  H6   8AK  21  
8AK  H7   H7   H  0  1  N  N  N   0.152  1.650   -7.846  -1.860  -2.456   0.072  H7   8AK  22  
8AK  H8   H8   H  0  1  N  N  N   0.622  1.966   -5.414   0.406  -1.098   1.512  H8   8AK  23  
8AK  H9   H9   H  0  1  N  N  N   1.838  2.764   -6.469  -0.696  -2.376   2.080  H9   8AK  24  
8AK  H10  H10  H  0  1  N  N  N   0.573  3.746   -5.655   0.641  -2.779   0.975  H10  8AK  25  
8AK  H11  H11  H  0  1  N  N  N  -1.523  5.102   -8.907  -3.582  -0.976   0.323  H11  8AK  26  
8AK  H12  H12  H  0  1  N  N  N  -1.419  6.606   -6.819  -4.352   1.315   1.095  H12  8AK  27  
8AK  H13  H13  H  0  1  N  N  N  -0.074  5.632   -6.133  -2.645   1.969   0.856  H13  8AK  28  
8AK  H14  H14  H  0  1  N  N  N   1.381  6.151   -8.251  -2.755   1.357  -1.604  H14  8AK  29  
8AK  H15  H15  H  0  1  N  N  N   0.036  7.125   -8.936  -4.463   0.702  -1.363  H15  8AK  30  
8AK  H16  H16  H  0  1  N  N  N  -0.767  4.798  -11.459   1.777   2.414  -0.041  H16  8AK  31  
#   #
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
8AK  C13  C12  SING  N  N   1  
8AK  C12  O14  SING  Y  N   2  
8AK  C12  C11  DOUB  Y  N   3  
8AK  O14  N15  SING  Y  N   4  
8AK  C11  C10  SING  Y  N   5  
8AK  N15  C10  DOUB  Y  N   6  
8AK  C10  C08  SING  N  N   7  
8AK  O09  C08  DOUB  N  N   8  
8AK  C08  N04  SING  N  N   9  
8AK  N04  C05  SING  N  N  10  
8AK  N04  C02  SING  N  N  11  
8AK  C05  C07  SING  N  N  12  
8AK  C05  C06  SING  N  N  13  
8AK  C07  C06  SING  N  N  14  
8AK  C02  C01  SING  N  N  15  
8AK  C02  C03  SING  N  N  16  
8AK  C13  H1   SING  N  N  17  
8AK  C13  H2   SING  N  N  18  
8AK  C13  H3   SING  N  N  19  
8AK  C01  H4   SING  N  N  20  
8AK  C01  H5   SING  N  N  21  
8AK  C01  H6   SING  N  N  22  
8AK  C02  H7   SING  N  N  23  
8AK  C03  H8   SING  N  N  24  
8AK  C03  H9   SING  N  N  25  
8AK  C03  H10  SING  N  N  26  
8AK  C05  H11  SING  N  N  27  
8AK  C06  H12  SING  N  N  28  
8AK  C06  H13  SING  N  N  29  
8AK  C07  H14  SING  N  N  30  
8AK  C07  H15  SING  N  N  31  
8AK  C11  H16  SING  N  N  32  
#   #
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
8AK  SMILES            ACDLabs               12.01  "Cc1cc(no1)C(=O)N(C1CC1)C(C)C"  
8AK  InChI             InChI                 1.03   "InChI=1S/C11H16N2O2/c1-7(2)13(9-4-5-9)11(14)10-6-8(3)15-12-10/h6-7,9H,4-5H2,1-3H3"  
8AK  InChIKey          InChI                 1.03   KOQGLXMVOJEOLV-UHFFFAOYSA-N  
8AK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)N(C1CC1)C(=O)c2cc(C)on2"  
8AK  SMILES            CACTVS                3.385  "CC(C)N(C1CC1)C(=O)c2cc(C)on2"  
8AK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(no1)C(=O)N(C2CC2)C(C)C"  
8AK  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(no1)C(=O)N(C2CC2)C(C)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
8AK  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide"  
8AK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-cyclopropyl-5-methyl-~{N}-propan-2-yl-1,2-oxazole-3-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
8AK  "Create component"  2021-09-14  RCSB  
8AK  "Initial release"   2021-09-22  RCSB  
##
