data_IHB
# 
_chem_comp.id                                    IHB 
_chem_comp.name                                  "3-IODO-4-HYDROXYBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 I O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        264.017 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHB 
_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        3PCI 
_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 
IHB C1  C1  C 0 1 Y N N -19.632 -24.839 27.189 -0.115 -0.002 2.331  C1  IHB 1  
IHB C2  C2  C 0 1 Y N N -21.012 -24.789 26.922 0.458  0.005  1.056  C2  IHB 2  
IHB C3  C3  C 0 1 Y N N -21.905 -25.229 27.909 -0.348 -0.006 -0.059 C3  IHB 3  
IHB I3  I3  I 0 1 N N N -23.903 -25.161 27.486 0.510  -0.001 -1.970 I3  IHB 4  
IHB C4  C4  C 0 1 Y N N -21.460 -25.692 29.135 -1.731 -0.015 0.079  C4  IHB 5  
IHB O4  O4  O 0 1 N N N -22.361 -26.096 30.081 -2.523 -0.021 -1.022 O4  IHB 6  
IHB C5  C5  C 0 1 Y N N -20.102 -25.740 29.397 -2.306 -0.017 1.345  C5  IHB 7  
IHB C6  C6  C 0 1 Y N N -19.189 -25.329 28.420 -1.507 -0.011 2.466  C6  IHB 8  
IHB C7  C7  C 0 1 N N N -18.629 -24.401 26.108 0.743  0.003  3.529  C7  IHB 9  
IHB O1  O1  O 0 1 N N N -18.986 -23.946 25.006 0.242  0.001  4.636  O1  IHB 10 
IHB O2  O2  O 0 1 N N N -17.423 -24.535 26.331 2.084  0.012  3.396  O2  IHB 11 
IHB H2  H2  H 0 1 N N N -21.387 -24.411 25.955 1.532  0.012  0.947  H2  IHB 12 
IHB HO4 HO4 H 0 1 N N N -22.055 -26.413 30.922 -2.691 0.902  -1.250 HO4 IHB 13 
IHB H5  H5  H 0 1 N N N -19.749 -26.103 30.377 -3.381 -0.024 1.449  H5  IHB 14 
IHB H6  H6  H 0 1 N N N -18.106 -25.392 28.622 -1.954 -0.013 3.449  H6  IHB 15 
IHB HO2 HO2 H 0 1 N N N -16.803 -24.264 25.663 2.648  0.016  4.182  HO2 IHB 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 
IHB C1 C2  DOUB Y N 1  
IHB C1 C6  SING Y N 2  
IHB C1 C7  SING N N 3  
IHB C2 C3  SING Y N 4  
IHB C2 H2  SING N N 5  
IHB C3 I3  SING N N 6  
IHB C3 C4  DOUB Y N 7  
IHB C4 O4  SING N N 8  
IHB C4 C5  SING Y N 9  
IHB O4 HO4 SING N N 10 
IHB C5 C6  DOUB Y N 11 
IHB C5 H5  SING N N 12 
IHB C6 H6  SING N N 13 
IHB C7 O1  DOUB N N 14 
IHB C7 O2  SING N N 15 
IHB O2 HO2 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 
IHB SMILES           ACDLabs              10.04 Ic1cc(C(=O)O)ccc1O                                                  
IHB InChI            InChI                1.02b InChI=1/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/f/h10H 
IHB InChIKey         InChI                1.02b BJZXBZGGLXHODK-KZFATGLACN                                           
IHB SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc(O)c(I)c1                                                
IHB SMILES           CACTVS               3.341 OC(=O)c1ccc(O)c(I)c1                                                
IHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)I)O                                                
IHB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)I)O                                                
# 
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 
IHB "SYSTEMATIC NAME" ACDLabs              10.04 "4-hydroxy-3-iodobenzoic acid"  
IHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-3-iodo-benzoic acid" 
# 
