data_UWS
#

_chem_comp.id                                   UWS
_chem_comp.name                                 "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H11 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-03
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       205.213
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UWS
_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       5RKP
_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
UWS  N1   N1   N  0  1  N  N  N  -20.917  16.291  28.898   1.521   0.861  -0.629  N1   UWS   1  
UWS  C4   C1   C  0  1  N  N  N  -19.694  14.157  28.525  -0.178  -0.575  -1.454  C4   UWS   2  
UWS  C5   C2   C  0  1  N  N  N  -21.975  16.935  29.466   2.571   1.163   0.083  C5   UWS   3  
UWS  C6   C3   C  0  1  N  N  N  -22.015  18.436  29.386   3.130   2.562   0.034  C6   UWS   4  
UWS  C7   C4   C  0  1  N  N  N  -23.075  16.255  30.094   3.185   0.195   0.893  C7   UWS   5  
UWS  C8   C5   C  0  1  N  N  N  -23.086  14.919  30.077   2.654  -1.064   0.915  C8   UWS   6  
UWS  N    N2   N  0  1  N  N  N  -20.935  14.917  28.912   1.002  -0.314  -0.626  N    UWS   7  
UWS  C    C6   C  0  1  N  N  N  -18.117  14.155  23.785  -4.231   1.586   0.742  C    UWS   8  
UWS  O    O1   O  0  1  N  N  N  -21.979  12.949  29.338   1.004  -2.420   0.101  O    UWS   9  
UWS  C1   C7   C  0  1  Y  N  N  -18.700  13.798  25.064  -3.166   0.618   0.295  C1   UWS  10  
UWS  C2   C8   C  0  1  Y  N  N  -19.016  14.721  26.113  -2.081   0.891  -0.569  C2   UWS  11  
UWS  C3   C9   C  0  1  Y  N  N  -19.413  13.921  27.123  -1.424  -0.290  -0.655  C3   UWS  12  
UWS  C9   C10  C  0  1  N  N  N  -22.002  14.159  29.449   1.516  -1.312   0.117  C9   UWS  13  
UWS  N2   N3   N  0  1  Y  N  N  -18.950  12.538  25.473  -3.059  -0.635   0.633  N2   UWS  14  
UWS  O1   O2   O  0  1  Y  N  N  -19.382  12.608  26.729  -2.102  -1.157   0.111  O1   UWS  15  
UWS  H1   H1   H  0  1  N  N  N  -19.758  13.171  29.009  -0.156   0.069  -2.332  H1   UWS  16  
UWS  H2   H2   H  0  1  N  N  N  -18.837  14.712  28.935  -0.178  -1.618  -1.768  H2   UWS  17  
UWS  H3   H3   H  0  1  N  N  N  -21.127  18.799  28.847   2.529   3.170  -0.641  H3   UWS  18  
UWS  H4   H4   H  0  1  N  N  N  -22.923  18.750  28.850   3.106   2.997   1.033  H4   UWS  19  
UWS  H5   H5   H  0  1  N  N  N  -22.025  18.857  30.402   4.159   2.530  -0.323  H5   UWS  20  
UWS  H6   H6   H  0  1  N  N  N  -23.872  16.810  30.567   4.056   0.438   1.485  H6   UWS  21  
UWS  H7   H7   H  0  1  N  N  N  -23.909  14.390  30.534   3.091  -1.843   1.522  H7   UWS  22  
UWS  H8   H8   H  0  1  N  N  N  -17.913  13.242  23.207  -3.907   2.086   1.655  H8   UWS  23  
UWS  H9   H9   H  0  1  N  N  N  -18.819  14.793  23.228  -4.397   2.328  -0.039  H9   UWS  24  
UWS  H10  H10  H  0  1  N  N  N  -17.177  14.702  23.950  -5.157   1.044   0.933  H10  UWS  25  
UWS  H11  H11  H  0  1  N  N  N  -18.952  15.799  26.098  -1.833   1.826  -1.050  H11  UWS  26  
#   #
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
UWS  C   C1   SING  N  N   1  
UWS  C1  N2   DOUB  Y  N   2  
UWS  C1  C2   SING  Y  N   3  
UWS  N2  O1   SING  Y  N   4  
UWS  C2  C3   DOUB  Y  N   5  
UWS  O1  C3   SING  Y  N   6  
UWS  C3  C4   SING  N  N   7  
UWS  C4  N    SING  N  N   8  
UWS  N1  N    SING  N  N   9  
UWS  N1  C5   DOUB  N  N  10  
UWS  N   C9   SING  N  N  11  
UWS  O   C9   DOUB  N  N  12  
UWS  C6  C5   SING  N  N  13  
UWS  C9  C8   SING  N  N  14  
UWS  C5  C7   SING  N  N  15  
UWS  C8  C7   DOUB  N  N  16  
UWS  C4  H1   SING  N  N  17  
UWS  C4  H2   SING  N  N  18  
UWS  C6  H3   SING  N  N  19  
UWS  C6  H4   SING  N  N  20  
UWS  C6  H5   SING  N  N  21  
UWS  C7  H6   SING  N  N  22  
UWS  C8  H7   SING  N  N  23  
UWS  C   H8   SING  N  N  24  
UWS  C   H9   SING  N  N  25  
UWS  C   H10  SING  N  N  26  
UWS  C2  H11  SING  N  N  27  
#   #
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
UWS  SMILES            ACDLabs               12.01  "N=2N(Cc1cc(C)no1)C(C=CC=2C)=O"  
UWS  InChI             InChI                 1.03   "InChI=1S/C10H11N3O2/c1-7-3-4-10(14)13(11-7)6-9-5-8(2)12-15-9/h3-5H,6H2,1-2H3"  
UWS  InChIKey          InChI                 1.03   PLCLGFAKZPXQFY-UHFFFAOYSA-N  
UWS  SMILES_CANONICAL  CACTVS                3.385  "CC1=NN(Cc2onc(C)c2)C(=O)C=C1"  
UWS  SMILES            CACTVS                3.385  "CC1=NN(Cc2onc(C)c2)C(=O)C=C1"  
UWS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(on1)CN2C(=O)C=CC(=N2)C"  
UWS  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(on1)CN2C(=O)C=CC(=N2)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
UWS  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one"  
UWS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UWS  "Create component"  2020-06-03  RCSB  
UWS  "Initial release"   2020-06-17  RCSB  
##
