data_DB1
#

_chem_comp.id                                   DB1
_chem_comp.name                                 "2,3-DIHYDROXYBENZAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H7 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "TRENCAM-3,2-HOPO"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-08-19
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       153.135
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DB1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1X71
_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
DB1  O1    O1    O  0  1  N  N  N  56.032  106.481  36.678   1.940  -0.035  -0.189  O1    DB1   1  
DB1  O4    O4    O  0  1  N  N  N  57.839  105.152  35.267   1.071  -0.043  -2.802  O4    DB1   2  
DB1  O7    O7    O  0  1  N  N  N  56.519  110.324  38.249   1.322  -0.019   2.235  O7    DB1   3  
DB1  N1    N1    N  0  1  N  N  N  55.109  108.526  37.989  -0.769   0.014   2.982  N1    DB1   4  
DB1  C1    C1    C  0  1  Y  N  N  57.141  107.114  36.495   0.611  -0.019  -0.464  C1    DB1   5  
DB1  C4    C4    C  0  1  Y  N  N  58.179  106.388  35.707   0.170  -0.025  -1.784  C4    DB1   6  
DB1  C7    C7    C  0  1  Y  N  N  59.395  107.007  35.471  -1.185  -0.008  -2.060  C7    DB1   7  
DB1  C10   C10   C  0  1  Y  N  N  59.632  108.300  35.980  -2.109   0.009  -1.028  C10   DB1   8  
DB1  C13   C13   C  0  1  Y  N  N  58.662  109.017  36.732  -1.688   0.011   0.282  C13   DB1   9  
DB1  C16   C16   C  0  1  Y  N  N  57.388  108.421  36.999  -0.322  -0.005   0.578  C16   DB1  10  
DB1  C19   C19   C  0  1  N  N  N  56.316  109.170  37.797   0.133  -0.004   1.981  C19   DB1  11  
DB1  HO1   HO1   H  0  1  N  N  N  55.371  106.943  37.180   2.227   0.886  -0.141  HO1   DB1  12  
DB1  HO4   HO4   H  0  1  N  N  N  58.500  104.690  34.765   1.269   0.878  -3.017  HO4   DB1  13  
DB1  HN11  1HN1  H  0  0  N  N  N  54.944  107.589  37.622  -0.469   0.015   3.905  HN11  DB1  14  
DB1  HN12  2HN1  H  0  0  N  N  N  54.395  109.025  38.520  -1.717   0.030   2.780  HN12  DB1  15  
DB1  H7    H7    H  0  1  N  N  N  60.165  106.477  34.885  -1.525  -0.010  -3.085  H7    DB1  16  
DB1  H10   H10   H  0  1  N  N  N  60.611  108.767  35.783  -3.166   0.022  -1.253  H10   DB1  17  
DB1  H13   H13   H  0  1  N  N  N  58.896  110.028  37.106  -2.413   0.026   1.083  H13   DB1  18  
#   #
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
DB1  O1   C1    SING  N  N   1  
DB1  O1   HO1   SING  N  N   2  
DB1  O4   C4    SING  N  N   3  
DB1  O4   HO4   SING  N  N   4  
DB1  O7   C19   DOUB  N  N   5  
DB1  N1   C19   SING  N  N   6  
DB1  N1   HN11  SING  N  N   7  
DB1  N1   HN12  SING  N  N   8  
DB1  C1   C4    DOUB  Y  N   9  
DB1  C1   C16   SING  Y  N  10  
DB1  C4   C7    SING  Y  N  11  
DB1  C7   C10   DOUB  Y  N  12  
DB1  C7   H7    SING  N  N  13  
DB1  C10  C13   SING  Y  N  14  
DB1  C10  H10   SING  N  N  15  
DB1  C13  C16   DOUB  Y  N  16  
DB1  C13  H13   SING  N  N  17  
DB1  C16  C19   SING  N  N  18  
#   #
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
DB1  SMILES            ACDLabs               10.04  "O=C(c1cccc(O)c1O)N"  
DB1  SMILES_CANONICAL  CACTVS                3.341  "NC(=O)c1cccc(O)c1O"  
DB1  SMILES            CACTVS                3.341  "NC(=O)c1cccc(O)c1O"  
DB1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1)O)O)C(=O)N"  
DB1  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1)O)O)C(=O)N"  
DB1  InChI             InChI                 1.03   "InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)"  
DB1  InChIKey          InChI                 1.03   QCIDBNKTKNBPKM-UHFFFAOYSA-N  
#   #
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
DB1  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,3-dihydroxybenzamide"  
DB1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2,3-dihydroxybenzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DB1  "Create component"   2004-08-19  RCSB  
DB1  "Modify descriptor"  2011-06-04  RCSB  
DB1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DB1
_pdbx_chem_comp_synonyms.name        "TRENCAM-3,2-HOPO"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
