data_K08 # _chem_comp.id K08 _chem_comp.name "5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-05-09 _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 356.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K08 _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 4N8R _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 K08 C01 C01 C 0 1 N N N 47.039 -6.811 113.270 1.638 2.704 -0.807 C01 K08 1 K08 C02 C02 C 0 1 N N N 48.530 -6.992 113.104 1.135 1.290 -0.680 C02 K08 2 K08 C03 C03 C 0 1 N N N 49.399 -6.238 112.184 1.903 0.185 -0.649 C03 K08 3 K08 C04 C04 C 0 1 Y N N 50.838 -6.753 112.357 1.058 -1.005 -0.517 C04 K08 4 K08 C05 C05 C 0 1 Y N N 50.822 -7.792 113.353 -0.288 -0.584 -0.467 C05 K08 5 K08 C06 C06 C 0 1 N N N 49.360 -7.960 113.841 -0.273 0.891 -0.563 C06 K08 6 K08 C07 C07 C 0 1 N N N 48.832 -8.807 114.759 -1.358 1.720 -0.550 C07 K08 7 K08 C08 C08 C 0 1 Y N N 49.533 -9.991 115.384 -2.680 1.193 -0.191 C08 K08 8 K08 C09 C09 C 0 1 Y N N 49.436 -10.161 116.755 -2.821 0.336 0.908 C09 K08 9 K08 C10 C10 C 0 1 Y N N 50.057 -11.231 117.365 -4.067 -0.154 1.238 C10 K08 10 K08 C11 C11 C 0 1 Y N N 50.771 -12.142 116.606 -5.175 0.199 0.488 C11 K08 11 K08 C12 C12 C 0 1 Y N N 50.852 -11.986 115.231 -5.044 1.046 -0.599 C12 K08 12 K08 C13 C13 C 0 1 Y N N 50.227 -10.915 114.613 -3.807 1.550 -0.940 C13 K08 13 K08 C14 C14 C 0 1 N N N 51.433 -13.319 117.297 -6.532 -0.342 0.857 C14 K08 14 K08 C15 C15 C 0 1 N N N 52.942 -13.263 117.286 -7.476 0.821 1.175 C15 K08 15 K08 C16 C16 C 0 1 N N N 50.927 -14.637 116.760 -7.095 -1.149 -0.314 C16 K08 16 K08 C17 C17 C 0 1 Y N N 52.027 -8.424 113.686 -1.305 -1.523 -0.342 C17 K08 17 K08 C18 C18 C 0 1 Y N N 53.230 -8.048 113.057 -0.994 -2.866 -0.268 C18 K08 18 K08 C19 C19 C 0 1 Y N N 53.227 -7.019 112.072 0.326 -3.285 -0.317 C19 K08 19 K08 C20 C20 C 0 1 Y N N 52.026 -6.379 111.729 1.350 -2.370 -0.441 C20 K08 20 K08 C21 C21 C 0 1 N N N 48.962 -5.133 111.255 3.407 0.173 -0.738 C21 K08 21 K08 C22 C22 C 0 1 N N N 49.459 -3.795 111.775 4.001 0.143 0.671 C22 K08 22 K08 C23 C23 C 0 1 Y N N 49.062 -3.572 113.220 5.505 0.131 0.582 C23 K08 23 K08 N24 N24 N 0 1 Y N N 49.844 -3.736 114.299 6.243 -0.722 -0.086 N24 K08 24 K08 N25 N25 N 0 1 Y N N 49.112 -3.448 115.387 7.478 -0.399 0.086 N25 K08 25 K08 N26 N26 N 0 1 Y N N 47.887 -3.106 115.007 7.548 0.638 0.846 N26 K08 26 K08 N27 N27 N 0 1 Y N N 47.846 -3.181 113.662 6.352 0.998 1.169 N27 K08 27 K08 H1 H1 H 0 1 N N N 46.666 -7.515 114.029 0.793 3.393 -0.800 H1 K08 28 K08 H2 H2 H 0 1 N N N 46.828 -5.780 113.591 2.299 2.931 0.029 H2 K08 29 K08 H3 H3 H 0 1 N N N 46.537 -7.006 112.311 2.186 2.812 -1.743 H3 K08 30 K08 H4 H4 H 0 1 N N N 47.816 -8.618 115.073 -1.243 2.763 -0.804 H4 K08 31 K08 H5 H5 H 0 1 N N N 48.873 -9.455 117.347 -1.957 0.059 1.494 H5 K08 32 K08 H6 H6 H 0 1 N N N 49.986 -11.358 118.435 -4.177 -0.815 2.085 H6 K08 33 K08 H7 H7 H 0 1 N N N 51.404 -12.702 114.640 -5.914 1.317 -1.179 H7 K08 34 K08 H8 H8 H 0 1 N N N 50.279 -10.799 113.540 -3.707 2.211 -1.789 H8 K08 35 K08 H9 H9 H 0 1 N N N 51.126 -13.273 118.352 -6.442 -0.985 1.732 H9 K08 36 K08 H10 H10 H 0 1 N N N 53.346 -14.146 117.803 -7.567 1.464 0.300 H10 K08 37 K08 H11 H11 H 0 1 N N N 53.301 -13.251 116.246 -8.457 0.429 1.442 H11 K08 38 K08 H12 H12 H 0 1 N N N 53.279 -12.351 117.801 -7.075 1.396 2.010 H12 K08 39 K08 H13 H13 H 0 1 N N N 51.429 -15.464 117.284 -7.186 -0.505 -1.189 H13 K08 40 K08 H14 H14 H 0 1 N N N 49.841 -14.706 116.921 -6.423 -1.977 -0.541 H14 K08 41 K08 H15 H15 H 0 1 N N N 51.142 -14.701 115.683 -8.077 -1.540 -0.047 H15 K08 42 K08 H16 H16 H 0 1 N N N 52.034 -9.206 114.431 -2.336 -1.202 -0.303 H16 K08 43 K08 H17 H17 H 0 1 N N N 54.154 -8.540 113.322 -1.785 -3.595 -0.171 H17 K08 44 K08 H18 H18 H 0 1 N N N 54.149 -6.731 111.589 0.555 -4.339 -0.257 H18 K08 45 K08 H19 H19 H 0 1 N N N 52.022 -5.600 110.981 2.375 -2.707 -0.478 H19 K08 46 K08 H20 H20 H 0 1 N N N 47.864 -5.117 111.198 3.731 -0.710 -1.289 H20 K08 47 K08 H21 H21 H 0 1 N N N 49.379 -5.313 110.253 3.747 1.070 -1.257 H21 K08 48 K08 H22 H22 H 0 1 N N N 50.556 -3.768 111.699 3.676 1.026 1.222 H22 K08 49 K08 H23 H23 H 0 1 N N N 49.029 -2.991 111.159 3.661 -0.754 1.190 H23 K08 50 K08 H24 H24 H 0 1 N N N 47.051 -2.981 113.089 6.108 1.750 1.731 H24 K08 51 # 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 K08 C21 C22 SING N N 1 K08 C21 C03 SING N N 2 K08 C20 C19 SING Y N 3 K08 C20 C04 DOUB Y N 4 K08 C22 C23 SING N N 5 K08 C19 C18 DOUB Y N 6 K08 C03 C04 SING N N 7 K08 C03 C02 DOUB N N 8 K08 C04 C05 SING Y N 9 K08 C18 C17 SING Y N 10 K08 C02 C01 SING N N 11 K08 C02 C06 SING N N 12 K08 C23 N27 SING Y N 13 K08 C23 N24 DOUB Y N 14 K08 C05 C17 DOUB Y N 15 K08 C05 C06 SING N N 16 K08 N27 N26 SING Y N 17 K08 C06 C07 DOUB N Z 18 K08 N24 N25 SING Y N 19 K08 C13 C12 SING Y N 20 K08 C13 C08 DOUB Y N 21 K08 C07 C08 SING N N 22 K08 N26 N25 DOUB Y N 23 K08 C12 C11 DOUB Y N 24 K08 C08 C09 SING Y N 25 K08 C11 C14 SING N N 26 K08 C11 C10 SING Y N 27 K08 C09 C10 DOUB Y N 28 K08 C16 C14 SING N N 29 K08 C15 C14 SING N N 30 K08 C01 H1 SING N N 31 K08 C01 H2 SING N N 32 K08 C01 H3 SING N N 33 K08 C07 H4 SING N N 34 K08 C09 H5 SING N N 35 K08 C10 H6 SING N N 36 K08 C12 H7 SING N N 37 K08 C13 H8 SING N N 38 K08 C14 H9 SING N N 39 K08 C15 H10 SING N N 40 K08 C15 H11 SING N N 41 K08 C15 H12 SING N N 42 K08 C16 H13 SING N N 43 K08 C16 H14 SING N N 44 K08 C16 H15 SING N N 45 K08 C17 H16 SING N N 46 K08 C18 H17 SING N N 47 K08 C19 H18 SING N N 48 K08 C20 H19 SING N N 49 K08 C21 H20 SING N N 50 K08 C21 H21 SING N N 51 K08 C22 H22 SING N N 52 K08 C22 H23 SING N N 53 K08 N27 H24 SING N N 54 # 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 K08 SMILES ACDLabs 12.01 "n1nnnc1CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C" K08 InChI InChI 1.03 "InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-" K08 InChIKey InChI 1.03 QSWFMFNUTKAURC-HMAPJEAMSA-N K08 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4ccccc24)C" K08 SMILES CACTVS 3.385 "CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4ccccc24)C" K08 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc4[nH]nnn4" K08 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4[nH]nnn4" # 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 K08 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole" K08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-[(3Z)-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]ethyl]-1H-1,2,3,4-tetrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K08 "Create component" 2013-11-06 RCSB K08 "Initial release" 2014-05-14 RCSB #