data_NY1
#

_chem_comp.id                                   NY1
_chem_comp.name                                 "2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H14 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-29
_chem_comp.pdbx_modified_date                   2019-07-05
_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                       226.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NY1
_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       5QRR
_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
NY1  N1   N1   N  0  1  Y  N  N  28.149  11.782   9.736   2.175   0.489  -0.598  N1   NY1   1  
NY1  C4   C1   C  0  1  N  N  N  28.888  10.765  11.855   0.090  -0.856  -0.594  C4   NY1   2  
NY1  C5   C2   C  0  1  N  N  N  27.540  10.488  12.518  -0.752   0.292  -0.100  C5   NY1   3  
NY1  C6   C3   C  0  1  N  N  N  26.288  10.186  14.595  -2.927   1.396   0.171  C6   NY1   4  
NY1  C7   C4   C  0  1  N  N  N  26.226   9.062  15.609  -4.099   0.809   0.967  C7   NY1   5  
NY1  C8   C5   C  0  1  N  N  N  28.446   9.660  16.056  -3.921  -1.309  -0.149  C8   NY1   6  
NY1  C10  C6   C  0  1  Y  N  N  29.395   9.859   9.529   2.271  -1.479   0.450  C10  NY1   7  
NY1  C1   C7   C  0  1  N  N  N  27.210  12.343   7.511   4.305   1.763  -0.551  C1   NY1   8  
NY1  C2   C8   C  0  1  Y  N  N  28.081  11.575   8.448   3.410   0.590  -0.241  C2   NY1   9  
NY1  C3   C9   C  0  1  Y  N  N  28.833  10.766  10.363   1.534  -0.607  -0.244  C3   NY1  10  
NY1  C9   C10  C  0  1  N  N  N  28.738  10.235  14.691  -2.740  -0.830  -1.002  C9   NY1  11  
NY1  N2   N2   N  0  1  N  N  N  27.546  10.157  13.833  -2.085   0.287  -0.301  N2   NY1  12  
NY1  O1   O1   O  0  1  N  N  N  26.496  10.558  11.869  -0.230   1.222   0.479  O1   NY1  13  
NY1  O2   O2   O  0  1  N  N  N  27.517   8.584  15.983  -4.749  -0.190   0.178  O2   NY1  14  
NY1  S1   S1   S  0  1  Y  N  N  29.114  10.305   7.896   3.886  -0.800   0.634  S1   NY1  15  
NY1  H3   H3   H  0  1  N  N  N  29.599   9.989  12.176  -0.244  -1.780  -0.122  H3   NY1  16  
NY1  H4   H4   H  0  1  N  N  N  29.244  11.750  12.190  -0.013  -0.942  -1.676  H4   NY1  17  
NY1  H5   H5   H  0  1  N  N  N  26.212  11.148  15.123  -3.307   1.958  -0.682  H5   NY1  18  
NY1  H6   H6   H  0  1  N  N  N  25.445  10.084  13.896  -2.342   2.055   0.813  H6   NY1  19  
NY1  H7   H7   H  0  1  N  N  N  25.712   9.429  16.510  -3.725   0.360   1.887  H7   NY1  20  
NY1  H8   H8   H  0  1  N  N  N  25.654   8.228  15.175  -4.808   1.601   1.208  H8   NY1  21  
NY1  H9   H9   H  0  1  N  N  N  29.384   9.292  16.497  -4.502  -2.040  -0.711  H9   NY1  22  
NY1  H10  H10  H  0  1  N  N  N  28.026  10.451  16.694  -3.547  -1.766   0.767  H10  NY1  23  
NY1  H11  H11  H  0  1  N  N  N  29.941   8.982   9.846   1.936  -2.432   0.831  H11  NY1  24  
NY1  H13  H13  H  0  1  N  N  N  27.350  11.966   6.487   4.231   2.498   0.250  H13  NY1  25  
NY1  H14  H14  H  0  1  N  N  N  26.157  12.221   7.806   5.336   1.420  -0.636  H14  NY1  26  
NY1  H15  H15  H  0  1  N  N  N  27.480  13.409   7.549   3.995   2.218  -1.492  H15  NY1  27  
NY1  H18  H18  H  0  1  N  N  N  29.556   9.666  14.226  -2.030  -1.646  -1.137  H18  NY1  28  
NY1  H19  H19  H  0  1  N  N  N  29.038  11.288  14.798  -3.101  -0.493  -1.973  H19  NY1  29  
#   #
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
NY1  C1   C2   SING  N  N   1  
NY1  S1   C2   SING  Y  N   2  
NY1  S1   C10  SING  Y  N   3  
NY1  C2   N1   DOUB  Y  N   4  
NY1  C10  C3   DOUB  Y  N   5  
NY1  N1   C3   SING  Y  N   6  
NY1  C3   C4   SING  N  N   7  
NY1  C4   C5   SING  N  N   8  
NY1  O1   C5   DOUB  N  N   9  
NY1  C5   N2   SING  N  N  10  
NY1  N2   C6   SING  N  N  11  
NY1  N2   C9   SING  N  N  12  
NY1  C6   C7   SING  N  N  13  
NY1  C9   C8   SING  N  N  14  
NY1  C7   O2   SING  N  N  15  
NY1  O2   C8   SING  N  N  16  
NY1  C4   H3   SING  N  N  17  
NY1  C4   H4   SING  N  N  18  
NY1  C6   H5   SING  N  N  19  
NY1  C6   H6   SING  N  N  20  
NY1  C7   H7   SING  N  N  21  
NY1  C7   H8   SING  N  N  22  
NY1  C8   H9   SING  N  N  23  
NY1  C8   H10  SING  N  N  24  
NY1  C10  H11  SING  N  N  25  
NY1  C1   H13  SING  N  N  26  
NY1  C1   H14  SING  N  N  27  
NY1  C1   H15  SING  N  N  28  
NY1  C9   H18  SING  N  N  29  
NY1  C9   H19  SING  N  N  30  
#   #
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
NY1  SMILES            ACDLabs               12.01  "n2c(CC(N1CCOCC1)=O)csc2C"  
NY1  InChI             InChI                 1.03   "InChI=1S/C10H14N2O2S/c1-8-11-9(7-15-8)6-10(13)12-2-4-14-5-3-12/h7H,2-6H2,1H3"  
NY1  InChIKey          InChI                 1.03   ZGUYZZRXRYNXNN-UHFFFAOYSA-N  
NY1  SMILES_CANONICAL  CACTVS                3.385  "Cc1scc(CC(=O)N2CCOCC2)n1"  
NY1  SMILES            CACTVS                3.385  "Cc1scc(CC(=O)N2CCOCC2)n1"  
NY1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1nc(cs1)CC(=O)N2CCOCC2"  
NY1  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1nc(cs1)CC(=O)N2CCOCC2"  
#   #
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
NY1  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one"  
NY1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-(2-methyl-1,3-thiazol-4-yl)-1-morpholin-4-yl-ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NY1  "Create component"    2019-05-29  RCSB  
NY1  "Other modification"  2019-06-24  RCSB  
NY1  "Initial release"     2019-07-10  RCSB  
##
