data_OAL
#

_chem_comp.id                                   OAL
_chem_comp.name                                 "(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H10 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "OXIDIZED ACETYL DITHRANOL"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-12-12
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       298.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OAL
_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       1N5T
_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
OAL  C1    C1    C  0  1  Y  N  N  34.897  26.118  -6.353   0.468   0.420  -4.904  C1    OAL   1  
OAL  C2    C2    C  0  1  Y  N  N  33.753  25.510  -5.933   1.368   0.307  -3.856  C2    OAL   2  
OAL  C3    C3    C  0  1  Y  N  N  32.695  26.299  -5.362   0.907   0.111  -2.559  C3    OAL   3  
OAL  C4    C4    C  0  1  Y  N  N  32.867  27.699  -5.233  -0.476   0.028  -2.316  C4    OAL   4  
OAL  C5    C5    C  0  1  Y  N  N  34.078  28.298  -5.687  -1.373   0.145  -3.382  C5    OAL   5  
OAL  C6    C6    C  0  1  Y  N  N  35.066  27.521  -6.210  -0.889   0.341  -4.672  C6    OAL   6  
OAL  C7    C7    C  0  1  N  N  N  31.852  28.506  -4.713  -0.975  -0.178  -0.944  C7    OAL   7  
OAL  C8    C8    C  0  1  Y  N  N  30.659  27.918  -4.267  -0.022  -0.299   0.174  C8    OAL   8  
OAL  C9    C9    C  0  1  Y  N  N  30.479  26.502  -4.350   1.361  -0.217  -0.064  C9    OAL   9  
OAL  C10   C10   C  0  1  N  N  N  31.492  25.728  -4.920   1.862  -0.009  -1.438  C10   OAL  10  
OAL  C11   C11   C  0  1  Y  N  N  29.724  28.719  -3.545  -0.488  -0.500   1.477  C11   OAL  11  
OAL  C12   C12   C  0  1  Y  N  N  28.664  28.115  -2.906   0.421  -0.606   2.526  C12   OAL  12  
OAL  C13   C13   C  0  1  Y  N  N  28.486  26.695  -2.966   1.777  -0.525   2.284  C13   OAL  13  
OAL  C14   C14   C  0  1  Y  N  N  29.371  25.912  -3.662   2.252  -0.331   0.997  C14   OAL  14  
OAL  C15   C15   C  0  1  N  N  N  27.643  28.942  -2.116  -0.078  -0.817   3.932  C15   OAL  15  
OAL  C16   C16   C  0  1  N  N  N  27.203  30.202  -2.789  -0.294   0.519   4.594  C16   OAL  16  
OAL  O1    O1    O  0  1  N  N  N  34.191  29.697  -5.581  -2.708   0.068  -3.160  O1    OAL  17  
OAL  O2    O2    O  0  1  N  N  N  32.053  29.702  -4.645  -2.171  -0.248  -0.735  O2    OAL  18  
OAL  O3    O3    O  0  1  N  N  N  29.945  30.142  -3.572  -1.819  -0.586   1.719  O3    OAL  19  
OAL  O5    O5    O  0  1  N  N  N  27.127  30.679  -3.920  -0.066   1.538   3.986  O5    OAL  20  
OAL  O4    O4    O  0  1  N  N  N  26.656  31.379  -2.360  -0.740   0.577   5.859  O4    OAL  21  
OAL  O6    O6    O  0  1  N  N  N  31.345  24.513  -5.043   3.058   0.061  -1.647  O6    OAL  22  
OAL  HC1   HC1   H  0  1  N  N  N  35.677  25.482  -6.804   0.832   0.573  -5.909  HC1   OAL  23  
OAL  HC2   HC2   H  0  1  N  N  N  33.686  24.415  -6.051   2.429   0.371  -4.048  HC2   OAL  24  
OAL  HC6   HC6   H  0  1  N  N  N  35.998  28.025  -6.516  -1.580   0.431  -5.497  HC6   OAL  25  
OAL  HC13  HC13  H  0  0  N  N  N  27.644  26.191  -2.462   2.473  -0.612   3.105  HC13  OAL  26  
OAL  HC14  HC14  H  0  0  N  N  N  29.194  24.823  -3.668   3.316  -0.269   0.818  HC14  OAL  27  
OAL  H151  1H15  H  0  0  N  N  N  28.033  29.165  -1.095   0.658  -1.387   4.497  H151  OAL  28  
OAL  H152  2H15  H  0  0  N  N  N  26.759  28.316  -1.853  -1.019  -1.365   3.905  H152  OAL  29  
OAL  HO1   HO1   H  0  1  N  N  N  34.998  30.096  -5.884  -2.952  -0.863  -3.241  HO1   OAL  30  
OAL  HO3   HO3   H  0  1  N  N  N  29.323  30.675  -3.091  -2.058  -1.520   1.640  HO3   OAL  31  
OAL  HO4   HO4   H  0  1  N  N  N  26.376  32.180  -2.788  -0.879   1.435   6.283  HO4   OAL  32  
#   #
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
OAL  C1   C2    DOUB  Y  N   1  
OAL  C1   C6    SING  Y  N   2  
OAL  C1   HC1   SING  N  N   3  
OAL  C2   C3    SING  Y  N   4  
OAL  C2   HC2   SING  N  N   5  
OAL  C3   C4    DOUB  Y  N   6  
OAL  C3   C10   SING  N  N   7  
OAL  C4   C5    SING  Y  N   8  
OAL  C4   C7    SING  N  N   9  
OAL  C5   C6    DOUB  Y  N  10  
OAL  C5   O1    SING  N  N  11  
OAL  C6   HC6   SING  N  N  12  
OAL  C7   C8    SING  N  N  13  
OAL  C7   O2    DOUB  N  N  14  
OAL  C8   C9    DOUB  Y  N  15  
OAL  C8   C11   SING  Y  N  16  
OAL  C9   C10   SING  N  N  17  
OAL  C9   C14   SING  Y  N  18  
OAL  C10  O6    DOUB  N  N  19  
OAL  C11  C12   DOUB  Y  N  20  
OAL  C11  O3    SING  N  N  21  
OAL  C12  C13   SING  Y  N  22  
OAL  C12  C15   SING  N  N  23  
OAL  C13  C14   DOUB  Y  N  24  
OAL  C13  HC13  SING  N  N  25  
OAL  C14  HC14  SING  N  N  26  
OAL  C15  C16   SING  N  N  27  
OAL  C15  H151  SING  N  N  28  
OAL  C15  H152  SING  N  N  29  
OAL  C16  O5    DOUB  N  N  30  
OAL  C16  O4    SING  N  N  31  
OAL  O1   HO1   SING  N  N  32  
OAL  O3   HO3   SING  N  N  33  
OAL  O4   HO4   SING  N  N  34  
#   #
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
OAL  SMILES            ACDLabs               10.04  "O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O"  
OAL  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O"  
OAL  SMILES            CACTVS                3.341  "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O"  
OAL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O"  
OAL  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O"  
OAL  InChI             InChI                 1.03   "InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)"  
OAL  InChIKey          InChI                 1.03   IKFRFGXQHSBCQM-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
OAL  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid"  
OAL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-(1,8-dihydroxy-9,10-dioxo-anthracen-2-yl)ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OAL  "Create component"   2002-12-12  RCSB  
OAL  "Modify descriptor"  2011-06-04  RCSB  
OAL  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OAL
_pdbx_chem_comp_synonyms.name        "OXIDIZED ACETYL DITHRANOL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
