data_IDB
# 
_chem_comp.id                                    IDB 
_chem_comp.name                                  "3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 I6 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-26 
_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                        1139.762 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDB 
_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 
IDB I1   I1   I 0 1 N N N 24.496 8.250  12.578 4.742   2.441  0.707  I1   IDB 1  
IDB I2   I2   I 0 1 N N N 28.761 9.512  8.204  5.487   -2.550 -2.598 I2   IDB 2  
IDB I3   I3   I 0 1 N N N 25.850 4.184  8.158  10.031  -0.500 0.774  I3   IDB 3  
IDB O1   O1   O 0 1 N N N 27.006 9.895  13.011 3.323   0.025  0.769  O1   IDB 4  
IDB O2   O2   O 0 1 N N N 23.285 5.483  10.321 7.680   1.544  2.793  O2   IDB 5  
IDB O3   O3   O 0 1 N N N 24.776 4.826  11.839 8.365   2.732  1.047  O3   IDB 6  
IDB N1   N1   N 0 1 N N N 26.934 10.021 10.742 4.133   0.030  -1.297 N1   IDB 7  
IDB C1   C1   C 0 1 Y N N 25.435 6.459  10.273 7.262   0.742  0.520  C1   IDB 8  
IDB C2   C2   C 0 1 Y N N 25.658 7.756  10.862 5.948   0.855  0.062  C2   IDB 9  
IDB C3   C3   C 0 1 Y N N 26.632 8.668  10.273 5.448   -0.081 -0.830 C3   IDB 10 
IDB C4   C4   C 0 1 Y N N 27.351 8.239  9.117  6.250   -1.133 -1.257 C4   IDB 11 
IDB C5   C5   C 0 1 Y N N 27.140 6.959  8.521  7.550   -1.248 -0.799 C5   IDB 12 
IDB C6   C6   C 0 1 Y N N 26.188 6.073  9.086  8.060   -0.319 0.085  C6   IDB 13 
IDB C7   C7   C 0 1 N N N 27.100 10.555 11.989 3.105   0.028  -0.424 C7   IDB 14 
IDB C8   C8   C 0 1 N N N 27.408 12.048 12.007 1.686   0.029  -0.931 C8   IDB 15 
IDB C9   C9   C 0 1 N N N 24.411 5.497  10.869 7.805   1.738  1.466  C9   IDB 16 
IDB C10  C10  C 0 1 N N N 27.845 12.583 10.653 0.721   0.026  0.256  C10  IDB 17 
IDB C11  C11  C 0 1 N N N 28.309 14.039 10.651 -0.720  0.028  -0.258 C11  IDB 18 
IDB I4   I4   I 0 1 N N N 32.328 13.350 11.949 -4.740  2.442  -0.702 I4   IDB 19 
IDB I5   I5   I 0 1 N N N 32.333 17.009 6.992  -5.491  -2.553 2.598  I5   IDB 20 
IDB I6   I6   I 0 1 N N N 37.528 15.164 9.298  -10.031 -0.496 -0.776 I6   IDB 21 
IDB O4   O4   O 0 1 N N N 30.729 13.137 8.604  -3.323  0.029  -0.771 O4   IDB 22 
IDB O5   O5   O 0 1 N N N 35.923 12.461 11.141 -7.676  1.542  -2.797 O5   IDB 23 
IDB O6   O6   O 0 1 N N N 35.762 14.187 12.542 -8.358  2.732  -1.051 O6   IDB 24 
IDB N2   N2   N 0 1 N N N 31.131 15.187 9.517  -4.132  0.024  1.295  N2   IDB 25 
IDB C12  C12  C 0 1 Y N N 34.753 14.408 10.423 -7.260  0.741  -0.524 C12  IDB 26 
IDB C13  C13  C 0 1 Y N N 33.327 14.432 10.443 -5.949  0.857  -0.056 C13  IDB 27 
IDB C14  C14  C 0 1 Y N N 32.581 15.172 9.471  -5.447  -0.085 0.828  C14  IDB 28 
IDB C15  C15  C 0 1 Y N N 33.295 15.892 8.467  -6.251  -1.136 1.255  C15  IDB 29 
IDB C16  C16  C 0 1 Y N N 34.710 15.889 8.418  -7.552  -1.248 0.797  C16  IDB 30 
IDB C17  C17  C 0 1 Y N N 35.434 15.155 9.385  -8.060  -0.319 -0.088 C17  IDB 31 
IDB C18  C18  C 0 1 N N N 30.304 14.184 9.090  -3.105  0.026  0.422  C18  IDB 32 
IDB C19  C19  C 0 1 N N N 28.829 14.452 9.271  -1.685  0.025  0.929  C19  IDB 33 
IDB C20  C20  C 0 1 N N N 35.553 13.616 11.467 -7.800  1.737  -1.470 C20  IDB 34 
IDB H2   H2   H 0 1 N N N 23.004 5.999  9.575  8.035   2.197  3.413  H2   IDB 35 
IDB H1   H1   H 0 1 N N N 27.042 10.700 9.989  3.960   0.109  -2.248 H1   IDB 36 
IDB H5   H5   H 0 1 N N N 27.714 6.661  7.627  8.168   -2.068 -1.134 H5   IDB 37 
IDB H8C1 1H8C H 0 0 N N N 28.163 12.289 12.792 1.517   0.921  -1.535 H8C1 IDB 38 
IDB H8C2 2H8C H 0 0 N N N 26.542 12.628 12.403 1.517   -0.859 -1.539 H8C2 IDB 39 
IDB H101 1H10 H 0 0 N N N 27.034 12.437 9.902  0.890   -0.865 0.860  H101 IDB 40 
IDB H102 2H10 H 0 0 N N N 28.635 11.927 10.217 0.890   0.915  0.865  H102 IDB 41 
IDB H111 1H11 H 0 0 N N N 29.065 14.229 11.448 -0.889  0.919  -0.862 H111 IDB 42 
IDB H112 2H11 H 0 0 N N N 27.507 14.726 11.009 -0.890  -0.861 -0.867 H112 IDB 43 
IDB HA   HA   H 0 1 N N N 35.762 12.022 10.314 -8.030  2.195  -3.417 HA   IDB 44 
IDB HB   HB   H 0 1 N N N 30.688 16.021 9.903  -3.960  0.098  2.247  HB   IDB 45 
IDB H16  H16  H 0 1 N N N 35.242 16.453 7.634  -8.171  -2.067 1.133  H16  IDB 46 
IDB H191 1H19 H 0 0 N N N 28.590 15.520 9.059  -1.516  -0.867 1.533  H191 IDB 47 
IDB H192 2H19 H 0 0 N N N 28.235 13.968 8.461  -1.516  0.913  1.537  H192 IDB 48 
# 
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 
IDB I1  C2   SING N N 1  
IDB I2  C4   SING N N 2  
IDB I3  C6   SING N N 3  
IDB O1  C7   DOUB N N 4  
IDB O2  C9   SING N N 5  
IDB O2  H2   SING N N 6  
IDB O3  C9   DOUB N N 7  
IDB N1  C3   SING N N 8  
IDB N1  C7   SING N N 9  
IDB N1  H1   SING N N 10 
IDB C1  C2   DOUB Y N 11 
IDB C1  C6   SING Y N 12 
IDB C1  C9   SING N N 13 
IDB C2  C3   SING Y N 14 
IDB C3  C4   DOUB Y N 15 
IDB C4  C5   SING Y N 16 
IDB C5  C6   DOUB Y N 17 
IDB C5  H5   SING N N 18 
IDB C7  C8   SING N N 19 
IDB C8  C10  SING N N 20 
IDB C8  H8C1 SING N N 21 
IDB C8  H8C2 SING N N 22 
IDB C10 C11  SING N N 23 
IDB C10 H101 SING N N 24 
IDB C10 H102 SING N N 25 
IDB C11 C19  SING N N 26 
IDB C11 H111 SING N N 27 
IDB C11 H112 SING N N 28 
IDB I4  C13  SING N N 29 
IDB I5  C15  SING N N 30 
IDB I6  C17  SING N N 31 
IDB O4  C18  DOUB N N 32 
IDB O5  C20  SING N N 33 
IDB O5  HA   SING N N 34 
IDB O6  C20  DOUB N N 35 
IDB N2  C14  SING N N 36 
IDB N2  C18  SING N N 37 
IDB N2  HB   SING N N 38 
IDB C12 C13  DOUB Y N 39 
IDB C12 C17  SING Y N 40 
IDB C12 C20  SING N N 41 
IDB C13 C14  SING Y N 42 
IDB C14 C15  DOUB Y N 43 
IDB C15 C16  SING Y N 44 
IDB C16 C17  DOUB Y N 45 
IDB C16 H16  SING N N 46 
IDB C18 C19  SING N N 47 
IDB C19 H191 SING N N 48 
IDB C19 H192 SING N N 49 
# 
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 
IDB SMILES           ACDLabs              10.04 O=C(Nc1c(I)c(c(I)cc1I)C(=O)O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I                                                                                                                           
IDB InChI            InChI                1.02b InChI=1/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/f/h27-28,31,33H 
IDB InChIKey         InChI                1.02b FFINMCNLQNTKLU-VMAYPPGMCC                                                                                                                                                                
IDB SMILES_CANONICAL CACTVS               3.341 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I                                                                                                                           
IDB SMILES           CACTVS               3.341 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I                                                                                                                           
IDB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I                                                                                                                         
IDB SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I                                                                                                                         
# 
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 
IDB "SYSTEMATIC NAME" ACDLabs              10.04 
;3,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)
;
IDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[6-[(3-carboxy-2,4,6-triiodo-phenyl)amino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid" 
# 
