data_0TJ # _chem_comp.id 0TJ _chem_comp.name "N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Br4 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-06 _chem_comp.pdbx_modified_date 2023-11-03 _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 588.914 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FBX _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0TJ BR1 BR1 BR 0 0 N N N N N N 16.320 -6.286 17.592 -4.469 -2.195 0.685 BR1 0TJ 1 0TJ CAM CAM C 0 1 Y N N N N N 17.562 -4.868 18.113 -2.971 -1.183 0.132 CAM 0TJ 2 0TJ CAK CAK C 0 1 Y N N N N N 17.883 -4.659 19.448 -2.995 0.192 0.220 CAK 0TJ 3 0TJ BR2 BR2 BR 0 0 N N N N N N 17.121 -5.764 20.849 -4.533 1.062 0.895 BR2 0TJ 4 0TJ CAL CAL C 0 1 Y N N N N N 18.779 -3.629 19.793 -1.899 0.943 -0.183 CAL 0TJ 5 0TJ BR3 BR3 BR 0 0 N N N N N N 19.231 -3.335 21.646 -1.954 2.829 -0.054 BR3 0TJ 6 0TJ CAN CAN C 0 1 Y N N N N N 19.351 -2.810 18.805 -0.770 0.323 -0.677 CAN 0TJ 7 0TJ BR4 BR4 BR 0 0 N N N N N N 20.575 -1.421 19.401 0.717 1.356 -1.223 BR4 0TJ 8 0TJ CAP CAP C 0 1 Y N N N N N 19.022 -3.019 17.438 -0.728 -1.062 -0.773 CAP 0TJ 9 0TJ CAO CAO C 0 1 Y N N N N N 18.134 -4.042 17.101 -1.832 -1.827 -0.361 CAO 0TJ 10 0TJ NAI NAI N 0 1 Y N N N N N 17.985 -4.036 15.730 -1.510 -3.130 -0.567 NAI 0TJ 11 0TJ CAG CAG C 0 1 Y N N N N N 18.754 -3.046 15.232 -0.311 -3.211 -1.065 CAG 0TJ 12 0TJ N N N 0 1 Y N N N N N 19.397 -2.424 16.241 0.220 -1.967 -1.209 N 0TJ 13 0TJ CA CA C 0 1 N N N N N N 20.297 -1.282 16.063 1.549 -1.645 -1.736 CA 0TJ 14 0TJ C C C 0 1 N N N N N N 19.567 0.024 16.106 2.519 -1.492 -0.593 C 0TJ 15 0TJ O O O 0 1 N N N N N N 18.796 0.308 15.203 2.138 -1.637 0.549 O 0TJ 16 0TJ NAA NAA N 0 1 N N N N N N 19.737 0.916 17.199 3.810 -1.193 -0.840 NAA 0TJ 17 0TJ H1 H1 H 0 1 N N N N N N 18.841 -2.791 14.186 0.191 -4.131 -1.323 H1 0TJ 18 0TJ H2 H2 H 0 1 N N N N N N 20.800 -1.375 15.089 1.884 -2.449 -2.392 H2 0TJ 19 0TJ H3 H3 H 0 1 N N N N N N 21.049 -1.295 16.866 1.501 -0.713 -2.299 H3 0TJ 20 0TJ H4 H4 H 0 1 N N N N N N 20.222 1.284 17.992 4.115 -1.077 -1.754 H4 0TJ 21 0TJ C1 C1 C 0 1 N N N N N N ? ? ? 4.753 -1.044 0.271 C1 0TJ 22 0TJ C2 C2 C 0 1 N N N N N N ? ? ? 6.141 -0.709 -0.280 C2 0TJ 23 0TJ C3 C3 C 0 1 N N N N N N ? ? ? 7.126 -0.553 0.881 C3 0TJ 24 0TJ C4 C4 C 0 1 N N N N N N ? ? ? 8.513 -0.217 0.330 C4 0TJ 25 0TJ C5 C5 C 0 1 N N N N N N ? ? ? 9.498 -0.061 1.491 C5 0TJ 26 0TJ H5 H5 H 0 1 N N N N N N ? ? ? 4.418 -0.241 0.927 H5 0TJ 27 0TJ H6 H6 H 0 1 N N N N N N ? ? ? 4.801 -1.976 0.834 H6 0TJ 28 0TJ H7 H7 H 0 1 N N N N N N ? ? ? 6.476 -1.512 -0.935 H7 0TJ 29 0TJ H8 H8 H 0 1 N N N N N N ? ? ? 6.092 0.224 -0.843 H8 0TJ 30 0TJ H9 H9 H 0 1 N N N N N N ? ? ? 6.791 0.251 1.536 H9 0TJ 31 0TJ H10 H10 H 0 1 N N N N N N ? ? ? 7.174 -1.485 1.444 H10 0TJ 32 0TJ H11 H11 H 0 1 N N N N N N ? ? ? 8.848 -1.021 -0.325 H11 0TJ 33 0TJ H12 H12 H 0 1 N N N N N N ? ? ? 8.465 0.715 -0.233 H12 0TJ 34 0TJ H13 H13 H 0 1 N N N N N N ? ? ? 9.163 0.742 2.146 H13 0TJ 35 0TJ H14 H14 H 0 1 N N N N N N ? ? ? 9.547 -0.993 2.054 H14 0TJ 36 0TJ C6 C6 C 0 1 N N N Y N Y ? ? ? 10.865 0.269 0.948 C6 0TJ 37 0TJ O1 O1 O 0 1 N N N Y N Y ? ? ? 11.445 1.255 1.335 O1 0TJ 38 0TJ H15 H15 H 0 1 N Y N Y N Y ? ? ? 11.325 -0.375 0.215 H15 0TJ 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 0TJ O C DOUB N N 1 0TJ CAG NAI DOUB Y N 2 0TJ CAG N SING Y N 3 0TJ NAI CAO SING Y N 4 0TJ CA C SING N N 5 0TJ CA N SING N N 6 0TJ C NAA SING N N 7 0TJ N CAP SING Y N 8 0TJ CAO CAP DOUB Y N 9 0TJ CAO CAM SING Y N 10 0TJ CAP CAN SING Y N 11 0TJ BR1 CAM SING N N 12 0TJ CAM CAK DOUB Y N 13 0TJ CAN BR4 SING N N 14 0TJ CAN CAL DOUB Y N 15 0TJ CAK CAL SING Y N 16 0TJ CAK BR2 SING N N 17 0TJ CAL BR3 SING N N 18 0TJ CAG H1 SING N N 19 0TJ CA H2 SING N N 20 0TJ CA H3 SING N N 21 0TJ NAA H4 SING N N 22 0TJ NAA C1 SING N N 23 0TJ C1 C2 SING N N 24 0TJ C2 C3 SING N N 25 0TJ C3 C4 SING N N 26 0TJ C4 C5 SING N N 27 0TJ C1 H5 SING N N 28 0TJ C1 H6 SING N N 29 0TJ C2 H7 SING N N 30 0TJ C2 H8 SING N N 31 0TJ C3 H9 SING N N 32 0TJ C3 H10 SING N N 33 0TJ C4 H11 SING N N 34 0TJ C4 H12 SING N N 35 0TJ C5 H13 SING N N 36 0TJ C5 H14 SING N N 37 0TJ C5 C6 SING N N 38 0TJ C6 O1 DOUB N N 39 0TJ C6 H15 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 0TJ SMILES ACDLabs 12.01 "O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1" 0TJ InChI InChI 1.03 "InChI=1S/C15H15Br4N3O2/c16-10-11(17)13(19)15-14(12(10)18)21-8-22(15)7-9(24)20-5-3-1-2-4-6-23/h6,8H,1-5,7H2,(H,20,24)" 0TJ InChIKey InChI 1.03 GZOLHKYCVGKBHQ-UHFFFAOYSA-N 0TJ SMILES_CANONICAL CACTVS 3.370 "Brc1c(Br)c(Br)c2n(CC(=O)NCCCCCC=O)cnc2c1Br" 0TJ SMILES CACTVS 3.370 "Brc1c(Br)c(Br)c2n(CC(=O)NCCCCCC=O)cnc2c1Br" 0TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CC(=O)NCCCCCC=O)c(c(c(c2Br)Br)Br)Br" 0TJ SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CC(=O)NCCCCCC=O)c(c(c(c2Br)Br)Br)Br" # 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 0TJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide" 0TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-oxidanylidenehexyl)-2-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0TJ "Create component" 2012-06-06 RCSB 0TJ "Initial release" 2012-10-12 RCSB 0TJ "Modify backbone" 2023-11-03 PDBE #