data_K66 # _chem_comp.id K66 _chem_comp.name "[4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 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 2009-12-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 534.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K66 _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 3KXH _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 K66 C1 C1 C 0 1 Y N N 22.084 7.223 20.795 -0.942 -1.409 -0.012 C1 K66 1 K66 C2 C2 C 0 1 Y N N 23.039 6.562 20.085 0.450 -1.408 -0.141 C2 K66 2 K66 C3 C3 C 0 1 Y N N 23.318 7.098 18.813 1.133 -0.186 -0.248 C3 K66 3 K66 C4 C4 C 0 1 Y N N 22.588 8.288 18.409 0.428 1.008 -0.225 C4 K66 4 K66 C5 C5 C 0 1 Y N N 21.624 8.839 19.126 -0.948 0.991 -0.097 C5 K66 5 K66 C6 C6 C 0 1 Y N N 21.340 8.320 20.361 -1.629 -0.214 0.003 C6 K66 6 K66 BR13 BR13 BR 0 0 N N N 22.995 9.021 16.660 1.346 2.655 -0.369 BR13 K66 7 K66 BR15 BR15 BR 0 0 N N N 20.639 10.232 18.445 -1.909 2.619 -0.066 BR15 K66 8 K66 BR17 BR17 BR 0 0 N N N 19.980 9.123 21.486 -3.512 -0.216 0.178 BR17 K66 9 K66 BR19 BR19 BR 0 0 N N N 21.957 6.453 22.561 -1.880 -3.045 0.134 BR19 K66 10 K66 N21 N21 N 0 1 Y N N 23.792 5.514 20.364 1.383 -2.395 -0.191 N21 K66 11 K66 N23 N23 N 0 1 Y N N 24.296 6.309 18.284 2.477 -0.505 -0.361 N23 K66 12 K66 C25 C25 C 0 1 Y N N 24.582 5.425 19.266 2.575 -1.867 -0.321 C25 K66 13 K66 N28 N28 N 0 1 N N N 25.471 4.369 19.159 3.753 -2.580 -0.403 N28 K66 14 K66 C30 C30 C 0 1 N N N 25.894 3.562 20.306 3.904 -3.482 0.746 C30 K66 15 K66 C32 C32 C 0 1 N N N 25.871 3.810 17.858 3.831 -3.322 -1.669 C32 K66 16 K66 C34 C34 C 0 1 N N N 25.121 6.440 17.094 3.587 0.441 -0.498 C34 K66 17 K66 C36 C36 C 0 1 N N N 24.621 6.255 15.728 4.013 0.917 0.867 C36 K66 18 K66 O38 O38 O 0 1 N N N 23.541 5.698 15.650 5.020 1.796 0.988 O38 K66 19 K66 O40 O40 O 0 1 N N N 25.347 6.630 14.768 3.447 0.507 1.853 O40 K66 20 K66 H30 H30 H 0 1 N N N 26.600 2.788 19.970 3.071 -4.185 0.768 H30 K66 21 K66 H30A H30A H 0 0 N N N 26.385 4.209 21.048 4.841 -4.032 0.655 H30A K66 22 K66 H30B H30B H 0 0 N N N 25.015 3.084 20.762 3.912 -2.899 1.667 H30B K66 23 K66 H32 H32 H 0 1 N N N 26.580 2.984 18.016 3.874 -2.618 -2.500 H32 K66 24 K66 H32A H32A H 0 0 N N N 24.981 3.434 17.332 4.727 -3.942 -1.671 H32A K66 25 K66 H32B H32B H 0 0 N N N 26.350 4.594 17.254 2.950 -3.955 -1.774 H32B K66 26 K66 H34 H34 H 0 1 N N N 25.495 7.474 17.121 4.426 -0.051 -0.989 H34 K66 27 K66 H34A H34A H 0 0 N N N 25.910 5.683 17.212 3.265 1.294 -1.096 H34A K66 28 K66 HO38 HO38 H 0 0 N N N 23.311 5.580 14.736 5.257 2.072 1.884 HO38 K66 29 # 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 K66 C2 C1 DOUB Y N 1 K66 C6 C1 SING Y N 2 K66 C1 BR19 SING N N 3 K66 C3 C2 SING Y N 4 K66 C2 N21 SING Y N 5 K66 N23 C3 SING Y N 6 K66 C4 C3 DOUB Y N 7 K66 BR13 C4 SING N N 8 K66 C4 C5 SING Y N 9 K66 BR15 C5 SING N N 10 K66 C5 C6 DOUB Y N 11 K66 C6 BR17 SING N N 12 K66 C25 N21 DOUB Y N 13 K66 C34 N23 SING N N 14 K66 N23 C25 SING Y N 15 K66 N28 C25 SING N N 16 K66 C32 N28 SING N N 17 K66 N28 C30 SING N N 18 K66 C30 H30 SING N N 19 K66 C30 H30A SING N N 20 K66 C30 H30B SING N N 21 K66 C32 H32 SING N N 22 K66 C32 H32A SING N N 23 K66 C32 H32B SING N N 24 K66 C36 C34 SING N N 25 K66 C34 H34 SING N N 26 K66 C34 H34A SING N N 27 K66 O40 C36 DOUB N N 28 K66 O38 C36 SING N N 29 K66 O38 HO38 SING N N 30 # 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 K66 SMILES_CANONICAL CACTVS 3.352 "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O" K66 SMILES CACTVS 3.352 "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(O)=O" K66 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br" K66 SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br" K66 InChI InChI 1.03 "InChI=1S/C11H9Br4N3O2/c1-17(2)11-16-9-7(14)5(12)6(13)8(15)10(9)18(11)3-4(19)20/h3H2,1-2H3,(H,19,20)" K66 InChIKey InChI 1.03 PHAOTASRLQMKBE-UHFFFAOYSA-N # 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 K66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[4,5,6,7-tetrabromo-2-(dimethylamino)benzimidazol-1-yl]ethanoic 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 K66 "Create component" 2009-12-04 RCSB K66 "Modify aromatic_flag" 2011-06-04 RCSB K66 "Modify descriptor" 2011-06-04 RCSB #