data_A0Z # _chem_comp.id A0Z _chem_comp.name "8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 I4 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2020-01-24 _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 763.918 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5NSH _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 A0Z CBA C1 C 0 1 Y N N -0.620 56.198 60.241 -0.420 -3.378 1.311 CBA A0Z 1 A0Z CBD C2 C 0 1 N N N -0.573 52.325 62.704 -5.593 -1.268 -0.152 CBD A0Z 2 A0Z CBE C3 C 0 1 N N N 0.555 51.291 62.384 -7.003 -0.904 0.317 CBE A0Z 3 A0Z CBF C4 C 0 1 N N N -0.963 53.155 61.467 -4.656 -1.342 1.056 CBF A0Z 4 A0Z CBG C5 C 0 1 N N N 0.843 50.491 63.689 -7.939 -0.830 -0.891 CBG A0Z 5 A0Z CBI C6 C 0 1 N N N -2.120 54.129 61.886 -3.247 -1.707 0.587 CBI A0Z 6 A0Z CBJ C7 C 0 1 N N N 1.966 49.405 63.666 -9.349 -0.465 -0.422 CBJ A0Z 7 A0Z CBL C8 C 0 1 N N N -2.771 55.038 60.784 -2.310 -1.781 1.795 CBL A0Z 8 A0Z CCH C9 C 0 1 N N N 1.819 48.178 62.721 -10.271 -0.392 -1.611 CCH A0Z 9 A0Z CCO C10 C 0 1 Y N N -2.487 59.120 57.373 2.301 -0.058 -0.104 CCO A0Z 10 A0Z CCP C11 C 0 1 Y N N -3.631 58.430 57.734 1.188 0.713 0.203 CCP A0Z 11 A0Z CCQ C12 C 0 1 Y N N -1.300 58.723 57.966 2.277 -1.424 0.077 CCQ A0Z 12 A0Z CCR C13 C 0 1 Y N N -3.523 57.380 58.647 0.043 0.122 0.696 CCR A0Z 13 A0Z CCS C14 C 0 1 Y N N -1.236 57.715 58.835 1.124 -2.038 0.574 CCS A0Z 14 A0Z CCT C15 C 0 1 Y N N -2.334 57.030 59.190 0.001 -1.253 0.885 CCT A0Z 15 A0Z IAW I1 I 0 1 N N N -2.537 60.679 55.978 4.029 0.861 -0.852 IAW A0Z 16 A0Z IAX I2 I 0 1 N N N -5.492 58.959 56.916 1.249 2.788 -0.080 IAX A0Z 17 A0Z IAY I3 I 0 1 N N N 0.416 59.815 57.558 3.963 -2.576 -0.393 IAY A0Z 18 A0Z IAZ I4 I 0 1 N N N -5.336 56.414 59.148 -1.630 1.296 1.156 IAZ A0Z 19 A0Z NBS N1 N 0 1 Y N N -0.195 57.197 59.484 0.798 -3.325 0.856 NBS A0Z 20 A0Z NDB N2 N 0 1 Y N N -1.930 56.071 60.058 -0.960 -2.130 1.346 NDB A0Z 21 A0Z OAI O1 O 0 1 N N N 1.340 48.292 61.594 -9.844 -0.609 -2.721 OAI A0Z 22 A0Z H1 H1 H 0 1 N N N -0.009 55.592 60.893 -0.929 -4.282 1.612 H1 A0Z 23 A0Z H2 H2 H 0 1 N N N -0.217 53.006 63.491 -5.615 -2.236 -0.653 H2 A0Z 24 A0Z H3 H3 H 0 1 N N N -1.461 51.783 63.062 -5.232 -0.508 -0.845 H3 A0Z 25 A0Z H4 H4 H 0 1 N N N 0.222 50.606 61.590 -7.363 -1.664 1.010 H4 A0Z 26 A0Z H5 H5 H 0 1 N N N 1.464 51.817 62.058 -6.980 0.064 0.819 H5 A0Z 27 A0Z H6 H6 H 0 1 N N N -1.308 52.488 60.663 -4.634 -0.375 1.558 H6 A0Z 28 A0Z H7 H7 H 0 1 N N N -0.096 53.734 61.116 -5.017 -2.102 1.749 H7 A0Z 29 A0Z H8 H8 H 0 1 N N N 1.114 51.222 64.465 -7.578 -0.069 -1.584 H8 A0Z 30 A0Z H9 H9 H 0 1 N N N -0.092 49.985 63.973 -7.961 -1.797 -1.392 H9 A0Z 31 A0Z H10 H10 H 0 1 N N N -1.717 54.797 62.661 -3.269 -2.674 0.086 H10 A0Z 32 A0Z H11 H11 H 0 1 N N N -2.924 53.513 62.315 -2.886 -0.947 -0.106 H11 A0Z 33 A0Z H12 H12 H 0 1 N N N 2.054 49.013 64.690 -9.709 -1.225 0.271 H12 A0Z 34 A0Z H13 H13 H 0 1 N N N 2.900 49.915 63.387 -9.326 0.503 0.080 H13 A0Z 35 A0Z H14 H14 H 0 1 N N N -3.595 55.583 61.268 -2.287 -0.813 2.297 H14 A0Z 36 A0Z H15 H15 H 0 1 N N N -3.178 54.364 60.016 -2.671 -2.541 2.488 H15 A0Z 37 A0Z O1 O2 O 0 1 N Y N 2.312 47.015 63.255 -11.566 -0.085 -1.439 O1 A0Z 38 A0Z H16 H16 H 0 1 N N N 2.226 46.313 62.620 -12.118 -0.051 -2.232 H16 A0Z 39 # # 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 A0Z IAW CCO SING N N 1 A0Z IAX CCP SING N N 2 A0Z CCO CCP DOUB Y N 3 A0Z CCO CCQ SING Y N 4 A0Z IAY CCQ SING N N 5 A0Z CCP CCR SING Y N 6 A0Z CCQ CCS DOUB Y N 7 A0Z CCR IAZ SING N N 8 A0Z CCR CCT DOUB Y N 9 A0Z CCS CCT SING Y N 10 A0Z CCS NBS SING Y N 11 A0Z CCT NDB SING Y N 12 A0Z NBS CBA DOUB Y N 13 A0Z NDB CBA SING Y N 14 A0Z NDB CBL SING N N 15 A0Z CBL CBI SING N N 16 A0Z CBF CBI SING N N 17 A0Z CBF CBD SING N N 18 A0Z OAI CCH DOUB N N 19 A0Z CBE CBD SING N N 20 A0Z CBE CBG SING N N 21 A0Z CCH CBJ SING N N 22 A0Z CBJ CBG SING N N 23 A0Z CBA H1 SING N N 24 A0Z CBD H2 SING N N 25 A0Z CBD H3 SING N N 26 A0Z CBE H4 SING N N 27 A0Z CBE H5 SING N N 28 A0Z CBF H6 SING N N 29 A0Z CBF H7 SING N N 30 A0Z CBG H8 SING N N 31 A0Z CBG H9 SING N N 32 A0Z CBI H10 SING N N 33 A0Z CBI H11 SING N N 34 A0Z CBJ H12 SING N N 35 A0Z CBJ H13 SING N N 36 A0Z CBL H14 SING N N 37 A0Z CBL H15 SING N N 38 A0Z CCH O1 SING N N 39 A0Z O1 H16 SING N N 40 # # 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 A0Z InChI InChI 1.03 "InChI=1S/C15H16I4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23)" A0Z InChIKey InChI 1.03 SOZPAXYVOXMMIO-UHFFFAOYSA-N A0Z SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12" A0Z SMILES CACTVS 3.385 "OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12" A0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2I)I)I)I" A0Z SMILES "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2I)I)I)I" # _pdbx_chem_comp_identifier.comp_id A0Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic 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 A0Z "Create component" 2017-08-09 EBI A0Z "Modify leaving atom flag" 2017-08-09 EBI A0Z "Initial release" 2020-01-29 RCSB ##