data_DIU
#

_chem_comp.id                                   DIU
_chem_comp.name                                 "2-HYDROXY-3,5-DIIODO-BENZOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H4 I2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-HYDROXY-3,5-DIIODOBENZOIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-07-26
_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                       389.914
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DIU
_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       ?
_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
DIU  C   C   C  0  1  N  N  N  34.422  13.935  11.248  -0.069   3.563  -0.009  C   DIU   1  
DIU  O1  O1  O  0  1  N  N  N  33.247  14.156  11.612  -1.148   4.123  -0.012  O1  DIU   2  
DIU  O2  O2  O  0  1  N  N  N  35.044  12.967  11.753   1.066   4.288  -0.009  O2  DIU   3  
DIU  O3  O3  O  0  1  N  N  N  32.892  15.247   9.190  -2.390   1.950  -0.004  O3  DIU   4  
DIU  C1  C1  C  0  1  Y  N  N  35.039  14.765  10.278  -0.004   2.090  -0.007  C1  DIU   5  
DIU  C2  C2  C  0  1  Y  N  N  34.262  15.411   9.251  -1.183   1.332  -0.001  C2  DIU   6  
DIU  C3  C3  C  0  1  Y  N  N  34.910  16.236   8.287  -1.109  -0.054  -0.004  C3  DIU   7  
DIU  C4  C4  C  0  1  Y  N  N  36.311  16.418   8.331   0.121  -0.682  -0.001  C4  DIU   8  
DIU  C5  C5  C  0  1  Y  N  N  37.082  15.793   9.328   1.289   0.064  -0.002  C5  DIU   9  
DIU  C6  C6  C  0  1  Y  N  N  36.458  14.961  10.305   1.234   1.442  -0.004  C6  DIU  10  
DIU  I1  I1  I  0  1  N  N  N  33.834  17.156   6.807  -2.866  -1.195  -0.004  I1  DIU  11  
DIU  I2  I2  I  0  1  N  N  N  39.111  16.090   9.351   3.146  -0.906   0.002  I2  DIU  12  
DIU  H2  H2  H  0  1  N  N  N  35.937  12.799  11.476   1.023   5.254  -0.011  H2  DIU  13  
DIU  H3  H3  H  0  1  N  N  N  32.380  15.673   8.513  -2.643   2.075   0.921  H3  DIU  14  
DIU  H4  H4  H  0  1  N  N  N  36.804  17.055   7.577   0.173  -1.760   0.001  H4  DIU  15  
DIU  H6  H6  H  0  1  N  N  N  37.068  14.469  11.081   2.147   2.019  -0.004  H6  DIU  16  
#   #
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
DIU  C   O1  DOUB  N  N   1  
DIU  C   O2  SING  N  N   2  
DIU  C   C1  SING  N  N   3  
DIU  O2  H2  SING  N  N   4  
DIU  O3  C2  SING  N  N   5  
DIU  O3  H3  SING  N  N   6  
DIU  C1  C2  DOUB  Y  N   7  
DIU  C1  C6  SING  Y  N   8  
DIU  C2  C3  SING  Y  N   9  
DIU  C3  C4  DOUB  Y  N  10  
DIU  C3  I1  SING  N  N  11  
DIU  C4  C5  SING  Y  N  12  
DIU  C4  H4  SING  N  N  13  
DIU  C5  C6  DOUB  Y  N  14  
DIU  C5  I2  SING  N  N  15  
DIU  C6  H6  SING  N  N  16  
#   #
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
DIU  SMILES            ACDLabs               10.04  "Ic1cc(C(=O)O)c(O)c(I)c1"  
DIU  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)c1cc(I)cc(I)c1O"  
DIU  SMILES            CACTVS                3.341  "OC(=O)c1cc(I)cc(I)c1O"  
DIU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c(cc(c(c1C(=O)O)O)I)I"  
DIU  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c(cc(c(c1C(=O)O)O)I)I"  
DIU  InChI             InChI                 1.03   "InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)"  
DIU  InChIKey          InChI                 1.03   DHZVWQPHNWDCFS-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
DIU  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-hydroxy-3,5-diiodobenzoic acid"  
DIU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-hydroxy-3,5-diiodo-benzoic 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
DIU  "Create component"   2005-07-26  EBI   
DIU  "Modify descriptor"  2011-06-04  RCSB  
DIU  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DIU
_pdbx_chem_comp_synonyms.name        "2-HYDROXY-3,5-DIIODOBENZOIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
