data_5BK # _chem_comp.id 5BK _chem_comp.name ;1H,1'H-4,4'-biindole-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-02 _chem_comp.pdbx_modified_date 2015-09-25 _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 276.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BK _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 5DJR _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 5BK C1 C1 C 0 1 Y N N 2.736 72.861 29.526 0.644 -3.496 -0.667 C1 5BK 1 5BK C2 C2 C 0 1 Y N N 3.717 72.123 28.832 1.876 -2.878 -0.661 C2 5BK 2 5BK C3 C3 C 0 1 Y N N 4.611 74.236 28.016 0.832 -0.814 0.050 C3 5BK 3 5BK C11 C4 C 0 1 Y N N 2.704 74.273 29.466 -0.502 -2.796 -0.325 C11 5BK 4 5BK C12 C5 C 0 1 Y N N 3.648 74.995 28.704 -0.425 -1.458 0.035 C12 5BK 5 5BK C13 C6 C 0 1 Y N N 1.099 76.792 27.800 -1.600 0.993 -1.613 C13 5BK 6 5BK C15 C7 C 0 1 Y N N 0.466 77.935 27.497 -2.454 1.986 -1.913 C15 5BK 7 5BK C16 C8 C 0 1 Y N N 2.504 77.179 28.187 -2.093 0.361 -0.389 C16 5BK 8 5BK C17 C9 C 0 1 Y N N 3.648 76.480 28.596 -1.648 -0.713 0.404 C17 5BK 9 5BK C18 C10 C 0 1 Y N N 4.795 77.260 28.868 -2.370 -1.068 1.538 C18 5BK 10 5BK C19 C11 C 0 1 Y N N 4.792 78.662 28.706 -3.516 -0.370 1.882 C19 5BK 11 5BK C20 C12 C 0 1 Y N N 3.626 79.343 28.310 -3.959 0.684 1.111 C20 5BK 12 5BK C21 C13 C 0 1 Y N N 2.494 78.560 28.049 -3.257 1.062 -0.030 C21 5BK 13 5BK C4 C14 C 0 1 Y N N 4.654 72.848 28.078 1.987 -1.537 -0.304 C4 5BK 14 5BK N5 N1 N 0 1 Y N N 5.686 72.405 27.329 3.056 -0.678 -0.204 N5 5BK 15 5BK C6 C15 C 0 1 Y N N 6.331 73.397 26.763 2.595 0.559 0.204 C6 5BK 16 5BK C7 C16 C 0 1 Y N N 5.770 74.566 27.110 1.245 0.499 0.364 C7 5BK 17 5BK C8 C17 C 0 1 N N N 7.525 73.240 25.912 3.427 1.747 0.428 C8 5BK 18 5BK O9 O1 O 0 1 N N N 7.528 72.356 24.910 2.915 2.790 0.788 O9 5BK 19 5BK O10 O2 O 0 1 N N N 8.502 73.936 26.149 4.761 1.683 0.235 O10 5BK 20 5BK N14 N2 N 0 1 Y N N 1.278 78.951 27.637 -3.452 2.040 -0.979 N14 5BK 21 5BK H1 H1 H 0 1 N N N 1.996 72.338 30.114 0.571 -4.537 -0.945 H1 5BK 22 5BK H2 H2 H 0 1 N N N 3.746 71.044 28.878 2.760 -3.437 -0.934 H2 5BK 23 5BK H3 H3 H 0 1 N N N 1.943 74.809 30.013 -1.460 -3.295 -0.339 H3 5BK 24 5BK H4 H4 H 0 1 N N N 0.685 75.795 27.772 -0.720 0.711 -2.171 H4 5BK 25 5BK H5 H5 H 0 1 N N N -0.565 78.006 27.183 -2.365 2.644 -2.765 H5 5BK 26 5BK H6 H6 H 0 1 N N N 5.696 76.771 29.208 -2.037 -1.891 2.153 H6 5BK 27 5BK H7 H7 H 0 1 N N N 5.698 79.221 28.889 -4.069 -0.655 2.764 H7 5BK 28 5BK H8 H8 H 0 1 N N N 3.605 80.418 28.212 -4.855 1.217 1.393 H8 5BK 29 5BK H9 H9 H 0 1 N N N 5.928 71.441 27.219 3.982 -0.904 -0.388 H9 5BK 30 5BK H10 H10 H 0 1 N N N 6.087 75.551 26.801 0.604 1.310 0.676 H10 5BK 31 5BK H11 H11 H 0 1 N N N 9.193 73.733 25.530 5.267 2.491 0.395 H11 5BK 32 5BK H12 H12 H 0 1 N N N 1.024 79.902 27.459 -4.185 2.675 -0.983 H12 5BK 33 # 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 5BK O9 C8 DOUB N N 1 5BK C8 O10 SING N N 2 5BK C8 C6 SING N N 3 5BK C6 C7 DOUB Y N 4 5BK C6 N5 SING Y N 5 5BK C7 C3 SING Y N 6 5BK N5 C4 SING Y N 7 5BK C15 N14 SING Y N 8 5BK C15 C13 DOUB Y N 9 5BK N14 C21 SING Y N 10 5BK C13 C16 SING Y N 11 5BK C3 C4 DOUB Y N 12 5BK C3 C12 SING Y N 13 5BK C21 C16 DOUB Y N 14 5BK C21 C20 SING Y N 15 5BK C4 C2 SING Y N 16 5BK C16 C17 SING Y N 17 5BK C20 C19 DOUB Y N 18 5BK C17 C12 SING N N 19 5BK C17 C18 DOUB Y N 20 5BK C12 C11 DOUB Y N 21 5BK C19 C18 SING Y N 22 5BK C2 C1 DOUB Y N 23 5BK C11 C1 SING Y N 24 5BK C1 H1 SING N N 25 5BK C2 H2 SING N N 26 5BK C11 H3 SING N N 27 5BK C13 H4 SING N N 28 5BK C15 H5 SING N N 29 5BK C18 H6 SING N N 30 5BK C19 H7 SING N N 31 5BK C20 H8 SING N N 32 5BK N5 H9 SING N N 33 5BK C7 H10 SING N N 34 5BK O10 H11 SING N N 35 5BK N14 H12 SING N N 36 # 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 5BK SMILES ACDLabs 12.01 "c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O" 5BK InChI InChI 1.03 "InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21)" 5BK InChIKey InChI 1.03 PXFRZQUQSWYJFD-UHFFFAOYSA-N 5BK SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1" 5BK SMILES CACTVS 3.385 "OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1" 5BK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O" 5BK SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)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 5BK "SYSTEMATIC NAME" ACDLabs 12.01 ;1H,1'H-4,4'-biindole-2-carboxylic acid ; 5BK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1H-indol-4-yl)-1H-indole-2-carboxylic 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 5BK "Create component" 2015-09-02 EBI 5BK "Initial release" 2015-09-30 RCSB #