data_LVB
#

_chem_comp.id                                   LVB
_chem_comp.name                                 3-deoxytolcapone
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-14
_chem_comp.pdbx_modified_date                   2020-07-31
_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                       257.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVB
_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       6SUG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
LVB  C1   C1   C   0  1  Y  N  N  21.482  42.767  42.939  -3.182  -0.496   0.061  C1   LVB   1  
LVB  C2   C2   C   0  1  Y  N  N  21.737  43.914  42.237  -2.895  -1.851   0.177  C2   LVB   2  
LVB  C3   C3   C   0  1  Y  N  N  21.658  43.871  40.852  -1.588  -2.284   0.159  C3   LVB   3  
LVB  C4   C4   C   0  1  Y  N  N  21.337  42.658  40.226  -0.549  -1.359   0.023  C4   LVB   4  
LVB  C5   C5   C   0  1  Y  N  N  21.050  41.513  40.930  -0.842   0.004  -0.094  C5   LVB   5  
LVB  C6   C6   C   0  1  Y  N  N  21.089  41.551  42.273  -2.152   0.427  -0.080  C6   LVB   6  
LVB  O10  O1   O   0  1  N  N  N  20.947  39.377  42.198  -1.562   2.680  -0.320  O10  LVB   7  
LVB  N9   N1   N   1  1  N  N  N  20.733  40.301  42.828  -2.464   1.869  -0.205  N9   LVB   8  
LVB  O11  O2   O  -1  1  N  N  N  20.171  40.282  43.835  -3.622   2.245  -0.193  O11  LVB   9  
LVB  O8   O3   O   0  1  N  N  N  21.498  42.779  44.367  -4.471  -0.074   0.080  O8   LVB  10  
LVB  C12  C7   C   0  1  N  N  N  21.240  42.382  38.747   0.853  -1.818   0.004  C12  LVB  11  
LVB  O13  O4   O   0  1  N  N  N  20.481  41.540  38.456   1.102  -3.007  -0.033  O13  LVB  12  
LVB  C14  C8   C   0  1  Y  N  N  22.097  43.086  37.731   1.953  -0.832   0.028  C14  LVB  13  
LVB  C15  C9   C   0  1  Y  N  N  21.732  42.971  36.473   1.813   0.359   0.744  C15  LVB  14  
LVB  C16  C10  C   0  1  Y  N  N  22.589  43.627  35.465   2.846   1.272   0.768  C16  LVB  15  
LVB  C17  C11  C   0  1  Y  N  N  23.630  44.344  35.818   4.020   1.010   0.084  C17  LVB  16  
LVB  C20  C12  C   0  1  N  N  N  24.452  45.015  34.769   5.145   2.013   0.114  C20  LVB  17  
LVB  C18  C13  C   0  1  Y  N  N  24.118  44.458  37.228   4.167  -0.168  -0.627  C18  LVB  18  
LVB  C19  C14  C   0  1  Y  N  N  23.362  43.866  38.153   3.141  -1.090  -0.659  C19  LVB  19  
LVB  H1   H1   H   0  1  N  N  N  21.993  44.830  42.748  -3.698  -2.566   0.283  H1   LVB  20  
LVB  H2   H2   H   0  1  N  N  N  21.841  44.759  40.265  -1.366  -3.337   0.250  H2   LVB  21  
LVB  H3   H3   H   0  1  N  N  N  20.798  40.599  40.413  -0.043   0.722  -0.200  H3   LVB  22  
LVB  H4   H4   H   0  1  N  N  N  21.082  41.990  44.695  -4.805   0.133   0.964  H4   LVB  23  
LVB  H5   H5   H   0  1  N  N  N  20.846  42.422  36.190   0.896   0.565   1.278  H5   LVB  24  
LVB  H6   H6   H   0  1  N  N  N  22.354  43.515  34.417   2.739   2.193   1.321  H6   LVB  25  
LVB  H7   H7   H   0  1  N  N  N  24.077  46.036  34.607   5.801   1.798   0.957  H7   LVB  26  
LVB  H8   H8   H   0  1  N  N  N  25.501  45.057  35.097   5.713   1.950  -0.814  H8   LVB  27  
LVB  H9   H9   H   0  1  N  N  N  24.384  44.446  33.830   4.734   3.017   0.220  H9   LVB  28  
LVB  H10  H10  H   0  1  N  N  N  25.025  44.986  37.480   5.086  -0.366  -1.159  H10  LVB  29  
LVB  H11  H11  H   0  1  N  N  N  23.634  43.932  39.196   3.259  -2.010  -1.211  H11  LVB  30  
#   #
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
LVB  C20  C17  SING  N  N   1  
LVB  C16  C17  DOUB  Y  N   2  
LVB  C16  C15  SING  Y  N   3  
LVB  C17  C18  SING  Y  N   4  
LVB  C15  C14  DOUB  Y  N   5  
LVB  C18  C19  DOUB  Y  N   6  
LVB  C14  C19  SING  Y  N   7  
LVB  C14  C12  SING  N  N   8  
LVB  O13  C12  DOUB  N  N   9  
LVB  C12  C4   SING  N  N  10  
LVB  C4   C3   DOUB  Y  N  11  
LVB  C4   C5   SING  Y  N  12  
LVB  C3   C2   SING  Y  N  13  
LVB  C5   C6   DOUB  Y  N  14  
LVB  O10  N9   DOUB  N  N  15  
LVB  C2   C1   DOUB  Y  N  16  
LVB  C6   N9   SING  N  N  17  
LVB  C6   C1   SING  Y  N  18  
LVB  N9   O11  SING  N  N  19  
LVB  C1   O8   SING  N  N  20  
LVB  C2   H1   SING  N  N  21  
LVB  C3   H2   SING  N  N  22  
LVB  C5   H3   SING  N  N  23  
LVB  O8   H4   SING  N  N  24  
LVB  C15  H5   SING  N  N  25  
LVB  C16  H6   SING  N  N  26  
LVB  C20  H7   SING  N  N  27  
LVB  C20  H8   SING  N  N  28  
LVB  C20  H9   SING  N  N  29  
LVB  C18  H10  SING  N  N  30  
LVB  C19  H11  SING  N  N  31  
#   #
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
LVB  InChI             InChI                 1.03   "InChI=1S/C14H11NO4/c1-9-2-4-10(5-3-9)14(17)11-6-7-13(16)12(8-11)15(18)19/h2-8,16H,1H3"  
LVB  InChIKey          InChI                 1.03   OYCADSVKEVKERJ-UHFFFAOYSA-N  
LVB  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O"  
LVB  SMILES            CACTVS                3.385  "Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O"  
LVB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)C(=O)c2ccc(c(c2)[N+](=O)[O-])O"  
LVB  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)C(=O)c2ccc(c(c2)[N+](=O)[O-])O"  
#
_pdbx_chem_comp_identifier.comp_id          LVB
_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       "(4-methylphenyl)-(3-nitro-4-oxidanyl-phenyl)methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LVB  "Create component"  2019-09-14  EBI   
LVB  "Initial release"   2020-08-05  RCSB  
##
