data_HIB
# 
_chem_comp.id                                    HIB 
_chem_comp.name                                  "4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 I O5" 
_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                        338.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HIB 
_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 
HIB C1  C1  C 0 1 Y N N -6.495  -1.039 3.357  0.064  -0.018 -0.587 C1  HIB 1  
HIB C2  C2  C 0 1 Y N N -7.968  -1.003 3.239  1.346  -0.083 -0.052 C2  HIB 2  
HIB C3  C3  C 0 1 Y N N -8.579  0.020  2.585  1.532  -0.071 1.325  C3  HIB 3  
HIB C4  C4  C 0 1 Y N N -7.751  1.112  1.984  0.435  0.001  2.171  C4  HIB 4  
HIB C5  C5  C 0 1 Y N N -6.403  1.071  2.098  -0.857 0.072  1.630  C5  HIB 5  
HIB C6  C6  C 0 1 Y N N -5.735  -0.053 2.815  -1.031 0.059  0.242  C6  HIB 6  
HIB C7  C7  C 0 1 N N N -5.580  2.167  1.494  -2.027 0.154  2.520  C7  HIB 7  
HIB C8  C8  C 0 1 N N N -4.218  -0.027 2.899  -2.417 0.129  -0.344 C8  HIB 8  
HIB C9  C9  C 0 1 N N N -10.604 0.400  3.683  3.250  1.210  1.977  C9  HIB 9  
HIB CX  CX  C 0 1 N N N -9.510  2.090  0.672  0.581  -1.347 3.950  CX  HIB 10 
HIB O2  O2  O 0 1 N Y N -8.619  -2.059 3.836  2.421  -0.159 -0.879 O2  HIB 11 
HIB O3  O3  O 0 1 N N N -9.943  0.056  2.475  2.788  -0.135 1.843  O3  HIB 12 
HIB O4  O4  O 0 1 N N N -8.247  2.185  1.307  0.612  0.013  3.517  O4  HIB 13 
HIB O7  O7  O 0 1 N N N -5.394  3.158  2.188  -2.570 -0.862 2.905  O7  HIB 14 
HIB O8  O8  O 0 1 N N N -4.851  1.966  -0.118 -2.495 1.357  2.908  O8  HIB 15 
HIB I1  I1  I 0 1 N N N -5.664  -2.669 4.390  -0.201 -0.039 -2.665 I1  HIB 16 
HIB H81 1H8 H 0 1 N N N -3.783  -0.113 1.904  -2.810 -0.879 -0.468 H81 HIB 17 
HIB H82 2H8 H 0 1 N N N -3.871  0.907  3.341  -3.067 0.692  0.325  H82 HIB 18 
HIB H83 3H8 H 0 1 N N N -3.799  -0.833 3.497  -2.376 0.624  -1.314 H83 HIB 19 
HIB H91 1H9 H 0 1 N N N -10.271 -0.221 4.513  4.258  1.208  2.391  H91 HIB 20 
HIB H92 2H9 H 0 1 N N N -10.424 1.444  3.941  3.259  1.690  0.999  H92 HIB 21 
HIB H93 3H9 H 0 1 N N N -11.678 0.257  3.580  2.584  1.757  2.644  H93 HIB 22 
HIB HX1 1HX H 0 1 N N N -10.325 2.146  1.393  0.720  -1.388 5.031  HX1 HIB 23 
HIB HX2 2HX H 0 1 N N N -9.634  2.920  -0.022 -0.380 -1.789 3.691  HX2 HIB 24 
HIB HX3 3HX H 0 1 N N N -9.581  1.170  0.092  1.381  -1.903 3.460  HX3 HIB 25 
HIB HO2 HO2 H 0 1 N N N -9.565  -2.035 3.760  2.589  -1.099 -1.033 HO2 HIB 26 
HIB HO8 HO8 H 0 1 N N N -4.329  2.661  -0.501 -3.263 1.411  3.492  HO8 HIB 27 
# 
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 
HIB C1 C2  DOUB Y N 1  
HIB C1 C6  SING Y N 2  
HIB C1 I1  SING N N 3  
HIB C2 C3  SING Y N 4  
HIB C2 O2  SING N N 5  
HIB C3 C4  DOUB Y N 6  
HIB C3 O3  SING N N 7  
HIB C4 C5  SING Y N 8  
HIB C4 O4  SING N N 9  
HIB C5 C6  DOUB Y N 10 
HIB C5 C7  SING N N 11 
HIB C6 C8  SING N N 12 
HIB C7 O7  DOUB N N 13 
HIB C7 O8  SING N N 14 
HIB C8 H81 SING N N 15 
HIB C8 H82 SING N N 16 
HIB C8 H83 SING N N 17 
HIB C9 O3  SING N N 18 
HIB C9 H91 SING N N 19 
HIB C9 H92 SING N N 20 
HIB C9 H93 SING N N 21 
HIB CX O4  SING N N 22 
HIB CX HX1 SING N N 23 
HIB CX HX2 SING N N 24 
HIB CX HX3 SING N N 25 
HIB O2 HO2 SING N N 26 
HIB O8 HO8 SING N N 27 
# 
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 
HIB SMILES           ACDLabs              10.04 O=C(O)c1c(OC)c(OC)c(O)c(I)c1C                                                           
HIB InChI            InChI                1.02b InChI=1/C10H11IO5/c1-4-5(10(13)14)8(15-2)9(16-3)7(12)6(4)11/h12H,1-3H3,(H,13,14)/f/h13H 
HIB InChIKey         InChI                1.02b JFNYBTUZUIKXSC-NDKGDYFDCF                                                               
HIB SMILES_CANONICAL CACTVS               3.341 COc1c(O)c(I)c(C)c(C(O)=O)c1OC                                                           
HIB SMILES           CACTVS               3.341 COc1c(O)c(I)c(C)c(C(O)=O)c1OC                                                           
HIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O                                                           
HIB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)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 
HIB "SYSTEMATIC NAME" ACDLabs              10.04 "4-hydroxy-3-iodo-5,6-dimethoxy-2-methylbenzoic acid"  
HIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-5-iodo-2,3-dimethoxy-6-methyl-benzoic acid" 
# 
