data_OPW
#

_chem_comp.id                                   OPW
_chem_comp.name                                 "~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H13 N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-26
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       299.348
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OPW
_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       6YF8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OPW  CAA  C1   C  0  1  N  N  N   -9.890  16.730  48.628   7.024   0.257  -0.123  CAA  OPW   1  
OPW  CAC  C2   C  0  1  Y  N  N   -8.407  15.021  47.945   4.681  -0.148  -0.076  CAC  OPW   2  
OPW  CAD  C3   C  0  1  Y  N  N   -7.849  13.746  48.095   4.512   1.224   0.084  CAD  OPW   3  
OPW  CAE  C4   C  0  1  Y  N  N   -6.694  13.386  47.388   3.246   1.753   0.192  CAE  OPW   4  
OPW  CAF  C5   C  0  1  Y  N  N   -6.091  14.295  46.523   2.130   0.919   0.143  CAF  OPW   5  
OPW  CAH  C6   C  0  1  Y  N  N   -4.882  15.862  44.915   0.028  -0.429   0.074  CAH  OPW   6  
OPW  CAJ  C7   C  0  1  Y  N  N   -6.646  15.560  46.377   2.283  -0.463  -0.018  CAJ  OPW   7  
OPW  CAK  C8   C  0  1  Y  N  N   -7.811  15.928  47.088   3.591  -0.985  -0.132  CAK  OPW   8  
OPW  CAL  C9   C  0  1  Y  N  N   -4.000  16.595  43.921  -1.339  -0.993   0.064  CAL  OPW   9  
OPW  CAM  C10  C  0  1  Y  N  N   -3.301  15.896  42.956  -1.538  -2.367  -0.077  CAM  OPW  10  
OPW  CAO  C11  C  0  1  Y  N  N   -2.442  17.874  42.130  -3.826  -2.118   0.045  CAO  OPW  11  
OPW  CAP  C12  C  0  1  Y  N  N   -3.120  18.628  43.072  -3.716  -0.739   0.184  CAP  OPW  12  
OPW  CAR  C13  C  0  1  N  N  N   -4.052  21.021  42.849  -4.873   1.305  -0.198  CAR  OPW  13  
OPW  CAS  C14  C  0  1  N  N  N   -5.484  20.571  42.556  -6.062   2.201   0.036  CAS  OPW  14  
OPW  CAU  C15  C  0  1  Y  N  N   -3.916  17.976  44.001  -2.453  -0.158   0.200  CAU  OPW  15  
OPW  NAI  N1   N  0  1  Y  N  N   -5.957  16.381  45.490   1.111  -1.120  -0.045  NAI  OPW  16  
OPW  NAN  N2   N  0  1  Y  N  N   -2.548  16.560  42.106  -2.753  -2.874  -0.081  NAN  OPW  17  
OPW  NAQ  N3   N  0  1  N  N  N   -2.968  20.076  43.088  -4.863   0.055   0.306  NAQ  OPW  18  
OPW  OAB  O1   O  0  1  N  N  N   -9.562  15.369  48.658   5.934  -0.665  -0.183  OAB  OPW  19  
OPW  OAT  O2   O  0  1  N  N  N   -3.812  22.181  42.886  -3.927   1.708  -0.839  OAT  OPW  20  
OPW  SAG  S1   S  0  1  Y  N  N   -4.714  14.274  45.494   0.408   1.278   0.250  SAG  OPW  21  
OPW  H1   H1   H  0  1  N  N  N  -10.806  16.900  49.213   7.004   0.781   0.833  H1   OPW  22  
OPW  H2   H2   H  0  1  N  N  N   -9.065  17.315  49.060   7.965  -0.285  -0.220  H2   OPW  23  
OPW  H3   H3   H  0  1  N  N  N  -10.056  17.044  47.587   6.935   0.979  -0.935  H3   OPW  24  
OPW  H4   H4   H  0  1  N  N  N   -8.313  13.034  48.761   5.373   1.874   0.123  H4   OPW  25  
OPW  H5   H5   H  0  1  N  N  N   -6.270  12.401  47.514   3.116   2.818   0.316  H5   OPW  26  
OPW  H6   H6   H  0  1  N  N  N   -8.234  16.914  46.962   3.736  -2.048  -0.257  H6   OPW  27  
OPW  H7   H7   H  0  1  N  N  N   -3.372  14.820  42.900  -0.686  -3.022  -0.183  H7   OPW  28  
OPW  H8   H8   H  0  1  N  N  N   -1.816  18.370  41.403  -4.804  -2.575   0.032  H8   OPW  29  
OPW  H9   H9   H  0  1  N  N  N   -6.124  21.454  42.413  -5.891   3.165  -0.443  H9   OPW  30  
OPW  H10  H10  H  0  1  N  N  N   -5.496  19.958  41.643  -6.954   1.739  -0.387  H10  OPW  31  
OPW  H11  H11  H  0  1  N  N  N   -5.862  19.977  43.401  -6.202   2.347   1.107  H11  OPW  32  
OPW  H12  H12  H  0  1  N  N  N   -4.452  18.525  44.761  -2.335   0.909   0.316  H12  OPW  33  
OPW  H13  H13  H  0  1  N  N  N   -2.059  20.447  43.276  -5.649  -0.295   0.753  H13  OPW  34  
#   #
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
OPW  NAN  CAO  DOUB  Y  N   1  
OPW  NAN  CAM  SING  Y  N   2  
OPW  CAO  CAP  SING  Y  N   3  
OPW  CAS  CAR  SING  N  N   4  
OPW  CAR  OAT  DOUB  N  N   5  
OPW  CAR  NAQ  SING  N  N   6  
OPW  CAM  CAL  DOUB  Y  N   7  
OPW  CAP  NAQ  SING  N  N   8  
OPW  CAP  CAU  DOUB  Y  N   9  
OPW  CAL  CAU  SING  Y  N  10  
OPW  CAL  CAH  SING  N  N  11  
OPW  CAH  NAI  DOUB  Y  N  12  
OPW  CAH  SAG  SING  Y  N  13  
OPW  NAI  CAJ  SING  Y  N  14  
OPW  SAG  CAF  SING  Y  N  15  
OPW  CAJ  CAF  DOUB  Y  N  16  
OPW  CAJ  CAK  SING  Y  N  17  
OPW  CAF  CAE  SING  Y  N  18  
OPW  CAK  CAC  DOUB  Y  N  19  
OPW  CAE  CAD  DOUB  Y  N  20  
OPW  CAC  CAD  SING  Y  N  21  
OPW  CAC  OAB  SING  N  N  22  
OPW  CAA  OAB  SING  N  N  23  
OPW  CAA  H1   SING  N  N  24  
OPW  CAA  H2   SING  N  N  25  
OPW  CAA  H3   SING  N  N  26  
OPW  CAD  H4   SING  N  N  27  
OPW  CAE  H5   SING  N  N  28  
OPW  CAK  H6   SING  N  N  29  
OPW  CAM  H7   SING  N  N  30  
OPW  CAO  H8   SING  N  N  31  
OPW  CAS  H9   SING  N  N  32  
OPW  CAS  H10  SING  N  N  33  
OPW  CAS  H11  SING  N  N  34  
OPW  CAU  H12  SING  N  N  35  
OPW  NAQ  H13  SING  N  N  36  
#   #
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
OPW  InChI             InChI                 1.03   "InChI=1S/C15H13N3O2S/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15/h3-8H,1-2H3,(H,17,19)"  
OPW  InChIKey          InChI                 1.03   JLUXIHDOQQZMIZ-UHFFFAOYSA-N  
OPW  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3"  
OPW  SMILES            CACTVS                3.385  "COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3"  
OPW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1cc(cnc1)c2nc3cc(ccc3s2)OC"  
OPW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1cc(cnc1)c2nc3cc(ccc3s2)OC"  
#
_pdbx_chem_comp_identifier.comp_id          OPW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]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
OPW  "Create component"  2020-03-26  PDBE  
OPW  "Initial release"   2021-04-07  RCSB  
##
