data_XLY
#

_chem_comp.id                                   XLY
_chem_comp.name                                 "(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-18
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       176.215
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XLY
_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       5S8Q
_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
XLY  N1   N1   N  0  1  N  N  N   -9.494   -7.807  96.879   2.046   0.617   0.073  N1   XLY   1  
XLY  C4   C1   C  0  1  Y  N  N   -5.840   -4.989  96.250  -1.811  -1.284  -0.506  C4   XLY   2  
XLY  C5   C2   C  0  1  Y  N  N   -6.087   -3.701  96.660  -2.864  -0.594   0.062  C5   XLY   3  
XLY  C6   C3   C  0  1  Y  N  N   -7.487   -3.253  97.051  -2.687   0.698   0.532  C6   XLY   4  
XLY  C7   C4   C  0  1  Y  N  N   -8.453   -4.131  97.007  -1.460   1.318   0.428  C7   XLY   5  
XLY  C8   C5   C  0  1  Y  N  N   -8.268   -5.553  96.593  -0.391   0.638  -0.152  C8   XLY   6  
XLY  O    O1   O  0  1  N  N  N  -10.696   -5.918  96.314   1.010   2.394  -0.784  O    XLY   7  
XLY  C9   C6   C  0  1  N  N  N   -9.564   -6.403  96.586   0.927   1.277  -0.310  C9   XLY   8  
XLY  C1   C7   C  0  1  N  N  S   -8.249   -8.530  97.122   1.943  -0.672   0.756  C1   XLY   9  
XLY  C    C8   C  0  1  N  N  N   -8.560   -9.957  97.506   0.851  -0.591   1.825  C    XLY  10  
XLY  C3   C9   C  0  1  Y  N  N   -6.943   -5.997  96.189  -0.567  -0.682  -0.607  C3   XLY  11  
XLY  N    N2   N  0  1  N  N  N   -6.656   -7.269  95.640   0.531  -1.364  -1.138  N    XLY  12  
XLY  C2   C10  C  0  1  N  N  N   -7.376   -8.540  95.829   1.598  -1.782  -0.231  C2   XLY  13  
XLY  H11  H1   H  0  1  N  N  N  -10.351   -8.321  96.919   2.918   0.999  -0.110  H11  XLY  14  
XLY  H7   H2   H  0  1  N  N  N   -4.838   -5.277  95.969  -1.956  -2.290  -0.871  H7   XLY  15  
XLY  H8   H3   H  0  1  N  N  N   -5.272   -2.994  96.705  -3.833  -1.065   0.140  H8   XLY  16  
XLY  H9   H4   H  0  1  N  N  N   -7.677   -2.235  97.357  -3.517   1.222   0.984  H9   XLY  17  
XLY  H10  H5   H  0  1  N  N  N   -9.445   -3.809  97.287  -1.328   2.326   0.793  H10  XLY  18  
XLY  H3   H6   H  0  1  N  N  N   -7.681   -8.047  97.931   2.896  -0.902   1.234  H3   XLY  19  
XLY  H    H7   H  0  1  N  N  N   -9.176   -9.966  98.417   0.999  -1.386   2.556  H    XLY  20  
XLY  H2   H8   H  0  1  N  N  N   -9.109  -10.445  96.688   0.904   0.377   2.324  H2   XLY  21  
XLY  H1   H9   H  0  1  N  N  N   -7.621  -10.499  97.693  -0.126  -0.705   1.355  H1   XLY  22  
XLY  H6   H10  H  0  1  N  N  N   -5.722   -7.465  95.939   0.581  -1.555  -2.087  H6   XLY  23  
XLY  H4   H11  H  0  1  N  N  N   -6.642   -9.356  95.902   2.485  -2.032  -0.813  H4   XLY  24  
XLY  H5   H12  H  0  1  N  N  N   -8.029   -8.711  94.961   1.273  -2.664   0.321  H5   XLY  25  
#   #
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
XLY  C   C1   SING  N  N   1  
XLY  C1  C2   SING  N  N   2  
XLY  C2  N    SING  N  N   3  
XLY  N   C3   SING  N  N   4  
XLY  C3  C4   DOUB  Y  N   5  
XLY  C4  C5   SING  Y  N   6  
XLY  C5  C6   DOUB  Y  N   7  
XLY  C6  C7   SING  Y  N   8  
XLY  C7  C8   DOUB  Y  N   9  
XLY  C3  C8   SING  Y  N  10  
XLY  C8  C9   SING  N  N  11  
XLY  N1  C9   SING  N  N  12  
XLY  C1  N1   SING  N  N  13  
XLY  C9  O    DOUB  N  N  14  
XLY  N1  H11  SING  N  N  15  
XLY  C4  H7   SING  N  N  16  
XLY  C5  H8   SING  N  N  17  
XLY  C6  H9   SING  N  N  18  
XLY  C7  H10  SING  N  N  19  
XLY  C1  H3   SING  N  N  20  
XLY  C   H    SING  N  N  21  
XLY  C   H2   SING  N  N  22  
XLY  C   H1   SING  N  N  23  
XLY  N   H6   SING  N  N  24  
XLY  C2  H4   SING  N  N  25  
XLY  C2  H5   SING  N  N  26  
#   #
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
XLY  SMILES            ACDLabs               12.01  "N2C(c1ccccc1NCC2C)=O"  
XLY  InChI             InChI                 1.03   "InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13)"  
XLY  InChIKey          InChI                 1.03   XOMCUECONFZUOE-UHFFFAOYSA-N  
XLY  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CNc2ccccc2C(=O)N1"  
XLY  SMILES            CACTVS                3.385  "C[CH]1CNc2ccccc2C(=O)N1"  
XLY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1CNc2ccccc2C(=O)N1"  
XLY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CNc2ccccc2C(=O)N1"  
#   #
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
XLY  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one"  
XLY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-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
XLY  "Create component"  2020-12-18  RCSB  
XLY  "Initial release"   2021-01-13  RCSB  
##
