data_O0J
#

_chem_comp.id                                   O0J
_chem_comp.name                                 "N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H11 N3 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-04
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       233.290
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O0J
_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       5QS9
_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
O0J  N1   N1   N  0  1  N  N  N  11.411  -25.133  -10.785  -4.614   1.986  -0.096  N1   O0J   1  
O0J  C4   C1   C  0  1  Y  N  N  14.459  -22.902   -6.133   0.409   0.824  -0.299  C4   O0J   2  
O0J  C5   C2   C  0  1  Y  N  N  13.706  -22.745   -7.281  -0.354  -0.326  -0.104  C5   O0J   3  
O0J  C6   C3   C  0  1  Y  N  N  13.528  -21.447   -7.793   0.274  -1.566   0.010  C6   O0J   4  
O0J  C7   C4   C  0  1  Y  N  N  14.122  -20.351   -7.159   1.648  -1.651  -0.070  C7   O0J   5  
O0J  C8   C5   C  0  1  Y  N  N  13.160  -23.928   -7.960  -1.832  -0.232  -0.019  C8   O0J   6  
O0J  C10  C6   C  0  1  Y  N  N  12.099  -24.970   -9.629  -3.772   0.889  -0.020  C10  O0J   7  
O0J  N    N2   N  0  1  N  N  N  15.445  -19.381   -5.421   3.801  -0.592  -0.344  N    O0J   8  
O0J  C    C7   C  0  1  N  N  N  16.730  -17.888   -3.984   6.069   0.251   0.167  C    O0J   9  
O0J  O    O1   O  0  1  N  N  N  16.763  -20.273   -3.761   4.053   1.396   0.607  O    O0J  10  
O0J  C1   C8   C  0  1  N  N  N  16.335  -19.298   -4.364   4.569   0.394   0.160  C1   O0J  11  
O0J  C2   C9   C  0  1  Y  N  N  14.888  -20.546   -6.010   2.407  -0.503  -0.264  C2   O0J  12  
O0J  C3   C10  C  0  1  Y  N  N  15.051  -21.828   -5.501   1.783   0.733  -0.379  C3   O0J  13  
O0J  C9   C11  C  0  1  Y  N  N  13.224  -25.219   -7.508  -2.612  -1.310   0.169  C9   O0J  14  
O0J  N2   N3   N  0  1  Y  N  N  12.514  -23.772   -9.184  -2.479   0.929  -0.116  N2   O0J  15  
O0J  S    S1   S  0  1  Y  N  N  12.479  -26.323   -8.595  -4.291  -0.778   0.214  S    O0J  16  
O0J  H1   H1   H  0  1  N  N  N  11.277  -24.244  -11.222  -4.245   2.873  -0.231  H1   O0J  17  
O0J  H2   H2   H  0  1  N  N  N  11.927  -25.731  -11.398  -5.574   1.867  -0.018  H2   O0J  18  
O0J  H3   H3   H  0  1  N  N  N  14.587  -23.891   -5.720  -0.075   1.785  -0.393  H3   O0J  19  
O0J  H4   H4   H  0  1  N  N  N  12.930  -21.296   -8.680  -0.315  -2.458   0.162  H4   O0J  20  
O0J  H5   H5   H  0  1  N  N  N  13.988  -19.356   -7.558   2.135  -2.611   0.019  H5   O0J  21  
O0J  H6   H6   H  0  1  N  N  N  15.158  -18.510   -5.820   4.214  -1.364  -0.762  H6   O0J  22  
O0J  H7   H7   H  0  1  N  N  N  17.421  -17.918   -3.129   6.345  -0.708  -0.271  H7   O0J  23  
O0J  H8   H8   H  0  1  N  N  N  17.225  -17.403   -4.838   6.514   1.058  -0.415  H8   O0J  24  
O0J  H9   H9   H  0  1  N  N  N  15.831  -17.317   -3.709   6.433   0.299   1.194  H9   O0J  25  
O0J  H10  H10  H  0  1  N  N  N  15.641  -21.984   -4.610   2.374   1.624  -0.535  H10  O0J  26  
O0J  H11  H11  H  0  1  N  N  N  13.688  -25.510   -6.577  -2.268  -2.329   0.273  H11  O0J  27  
#   #
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
O0J  N1   C10  SING  N  N   1  
O0J  C10  N2   DOUB  Y  N   2  
O0J  C10  S    SING  Y  N   3  
O0J  N2   C8   SING  Y  N   4  
O0J  S    C9   SING  Y  N   5  
O0J  C8   C9   DOUB  Y  N   6  
O0J  C8   C5   SING  N  N   7  
O0J  C6   C5   DOUB  Y  N   8  
O0J  C6   C7   SING  Y  N   9  
O0J  C5   C4   SING  Y  N  10  
O0J  C7   C2   DOUB  Y  N  11  
O0J  C4   C3   DOUB  Y  N  12  
O0J  C2   C3   SING  Y  N  13  
O0J  C2   N    SING  N  N  14  
O0J  N    C1   SING  N  N  15  
O0J  C1   C    SING  N  N  16  
O0J  C1   O    DOUB  N  N  17  
O0J  N1   H1   SING  N  N  18  
O0J  N1   H2   SING  N  N  19  
O0J  C4   H3   SING  N  N  20  
O0J  C6   H4   SING  N  N  21  
O0J  C7   H5   SING  N  N  22  
O0J  N    H6   SING  N  N  23  
O0J  C    H7   SING  N  N  24  
O0J  C    H8   SING  N  N  25  
O0J  C    H9   SING  N  N  26  
O0J  C3   H10  SING  N  N  27  
O0J  C9   H11  SING  N  N  28  
#   #
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
O0J  SMILES            ACDLabs               12.01  "Nc2nc(c1ccc(cc1)NC(C)=O)cs2"  
O0J  InChI             InChI                 1.03   "InChI=1S/C11H11N3OS/c1-7(15)13-9-4-2-8(3-5-9)10-6-16-11(12)14-10/h2-6H,1H3,(H2,12,14)(H,13,15)"  
O0J  InChIKey          InChI                 1.03   VBBNSESFUHRMJU-UHFFFAOYSA-N  
O0J  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(N)n2"  
O0J  SMILES            CACTVS                3.385  "CC(=O)Nc1ccc(cc1)c2csc(N)n2"  
O0J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)c2csc(n2)N"  
O0J  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)Nc1ccc(cc1)c2csc(n2)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
O0J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide"  
O0J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[4-(2-azanyl-1,3-thiazol-4-yl)phenyl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O0J  "Create component"  2019-06-04  RCSB  
O0J  "Initial release"   2019-08-21  RCSB  
##
