data_UV1
#

_chem_comp.id                                   UV1
_chem_comp.name                                 "6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H13 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-02
_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                       191.226
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UV1
_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       5RK1
_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
UV1  C4   C1   C  0  1  Y  N  N  -18.237  10.745  24.237  -0.174   2.224  -0.094  C4   UV1   1  
UV1  C5   C2   C  0  1  Y  N  N  -18.596  12.044  24.700   0.444   1.035   0.263  C5   UV1   2  
UV1  C6   C3   C  0  1  N  N  N  -19.777  12.882  26.696   2.562   0.050  -0.103  C6   UV1   3  
UV1  C7   C4   C  0  1  N  N  N  -18.474  13.445  27.187   1.927  -0.875  -1.104  C7   UV1   4  
UV1  C8   C5   C  0  1  N  N  N  -18.175  14.709  26.386   1.169  -1.996  -0.393  C8   UV1   5  
UV1  C10  C6   C  0  1  Y  N  N  -17.849  13.153  24.365  -0.298  -0.132   0.369  C10  UV1   6  
UV1  N    N1   N  0  1  N  N  N  -19.706  12.096  25.531   1.824   0.996   0.505  N    UV1   7  
UV1  C    C7   C  0  1  N  N  N  -14.803  13.878  22.378  -3.786  -1.153  -0.087  C    UV1   8  
UV1  O    O1   O  0  1  N  N  N  -15.938  14.050  23.251  -2.389  -1.251   0.199  O    UV1   9  
UV1  C1   C8   C  0  1  Y  N  N  -16.738  12.941  23.525  -1.659  -0.109   0.106  C1   UV1  10  
UV1  C2   C9   C  0  1  Y  N  N  -16.436  11.689  23.056  -2.274   1.083  -0.251  C2   UV1  11  
UV1  C3   C10  C  0  1  Y  N  N  -17.220  10.592  23.447  -1.533   2.246  -0.343  C3   UV1  12  
UV1  C9   C11  C  0  1  N  N  N  -18.096  14.533  24.873   0.376  -1.413   0.780  C9   UV1  13  
UV1  O1   O2   O  0  1  N  N  N  -20.859  13.044  27.259   3.742  -0.058   0.157  O1   UV1  14  
UV1  H1   H1   H  0  1  N  N  N  -18.814   9.885  24.545   0.406   3.132  -0.173  H1   UV1  15  
UV1  H2   H2   H  0  1  N  N  N  -17.670  12.710  27.038   1.233  -0.309  -1.726  H2   UV1  16  
UV1  H3   H3   H  0  1  N  N  N  -18.553  13.691  28.256   2.703  -1.309  -1.734  H3   UV1  17  
UV1  H4   H4   H  0  1  N  N  N  -17.209  15.106  26.730   0.483  -2.472  -1.094  H4   UV1  18  
UV1  H5   H5   H  0  1  N  N  N  -18.969  15.440  26.600   1.878  -2.735  -0.020  H5   UV1  19  
UV1  H6   H6   H  0  1  N  N  N  -20.502  11.542  25.288   2.240   1.641   1.099  H6   UV1  20  
UV1  H7   H7   H  0  1  N  N  N  -14.279  14.838  22.263  -3.924  -0.799  -1.108  H7   UV1  21  
UV1  H8   H8   H  0  1  N  N  N  -14.117  13.135  22.811  -4.249  -2.133   0.024  H8   UV1  22  
UV1  H9   H9   H  0  1  N  N  N  -15.147  13.529  21.393  -4.250  -0.452   0.607  H9   UV1  23  
UV1  H10  H10  H  0  1  N  N  N  -15.599  11.547  22.389  -3.335   1.103  -0.451  H10  UV1  24  
UV1  H11  H11  H  0  1  N  N  N  -16.972   9.605  23.084  -2.016   3.172  -0.617  H11  UV1  25  
UV1  H12  H12  H  0  1  N  N  N  -17.280  15.173  24.506  -0.379  -2.132   1.098  H12  UV1  26  
UV1  H13  H13  H  0  1  N  N  N  -19.051  14.877  24.448   1.053  -1.214   1.610  H13  UV1  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
UV1  C    O    SING  N  N   1  
UV1  C2   C3   DOUB  Y  N   2  
UV1  C2   C1   SING  Y  N   3  
UV1  O    C1   SING  N  N   4  
UV1  C3   C4   SING  Y  N   5  
UV1  C1   C10  DOUB  Y  N   6  
UV1  C4   C5   DOUB  Y  N   7  
UV1  C10  C5   SING  Y  N   8  
UV1  C10  C9   SING  N  N   9  
UV1  C5   N    SING  N  N  10  
UV1  C9   C8   SING  N  N  11  
UV1  N    C6   SING  N  N  12  
UV1  C8   C7   SING  N  N  13  
UV1  C6   C7   SING  N  N  14  
UV1  C6   O1   DOUB  N  N  15  
UV1  C4   H1   SING  N  N  16  
UV1  C7   H2   SING  N  N  17  
UV1  C7   H3   SING  N  N  18  
UV1  C8   H4   SING  N  N  19  
UV1  C8   H5   SING  N  N  20  
UV1  N    H6   SING  N  N  21  
UV1  C    H7   SING  N  N  22  
UV1  C    H8   SING  N  N  23  
UV1  C    H9   SING  N  N  24  
UV1  C2   H10  SING  N  N  25  
UV1  C3   H11  SING  N  N  26  
UV1  C9   H12  SING  N  N  27  
UV1  C9   H13  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
UV1  SMILES            ACDLabs               12.01  "c2c1NC(CCCc1c(OC)cc2)=O"  
UV1  InChI             InChI                 1.03   "InChI=1S/C11H13NO2/c1-14-10-6-3-5-9-8(10)4-2-7-11(13)12-9/h3,5-6H,2,4,7H2,1H3,(H,12,13)"  
UV1  InChIKey          InChI                 1.03   NEMWEYAZCVDHEF-UHFFFAOYSA-N  
UV1  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc2NC(=O)CCCc12"  
UV1  SMILES            CACTVS                3.385  "COc1cccc2NC(=O)CCCc12"  
UV1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc2c1CCCC(=O)N2"  
UV1  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc2c1CCCC(=O)N2"  
#   #
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
UV1  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one"  
UV1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "6-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-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
UV1  "Create component"  2020-06-02  RCSB  
UV1  "Initial release"   2020-06-17  RCSB  
##
