data_BK8 # _chem_comp.id BK8 _chem_comp.name "4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-25 _chem_comp.pdbx_modified_date 2016-04-01 _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 401.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK8 _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 4YZB _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 BK8 N2 N1 N 0 1 N N N -1.686 -9.136 -0.726 0.479 3.723 -0.549 N2 BK8 1 BK8 C21 C1 C 0 1 Y N N -1.799 -9.070 0.602 -0.813 3.427 -0.143 C21 BK8 2 BK8 C20 C2 C 0 1 Y N N -1.311 -10.022 1.554 -1.294 2.173 0.209 C20 BK8 3 BK8 C10 C3 C 0 1 Y N N -0.538 -11.191 1.500 -0.724 0.831 0.288 C10 BK8 4 BK8 C9 C4 C 0 1 Y N N -0.333 -11.989 0.265 0.695 0.591 -0.058 C9 BK8 5 BK8 C22 C5 C 0 1 Y N N -0.915 -13.250 0.173 1.210 1.085 -1.270 C22 BK8 6 BK8 C23 C6 C 0 1 Y N N -0.817 -14.005 -0.946 2.508 0.878 -1.610 C23 BK8 7 BK8 C4 C7 C 0 1 Y N N -0.109 -13.545 -2.060 3.356 0.161 -0.746 C4 BK8 8 BK8 C3 C8 C 0 1 Y N N 0.130 -14.369 -3.179 4.700 -0.070 -1.081 C3 BK8 9 BK8 C8 C9 C 0 1 Y N N 0.352 -11.503 -0.817 1.505 -0.113 0.815 C8 BK8 10 BK8 C5 C10 C 0 1 Y N N 0.478 -12.259 -2.004 2.848 -0.343 0.479 C5 BK8 11 BK8 C6 C11 C 0 1 Y N N 1.268 -11.834 -3.087 3.699 -1.060 1.340 C6 BK8 12 BK8 C7 C12 C 0 1 Y N N 1.508 -12.664 -4.139 4.997 -1.265 0.993 C7 BK8 13 BK8 C2 C13 C 0 1 Y N N 0.943 -13.940 -4.174 5.503 -0.779 -0.217 C2 BK8 14 BK8 O O1 O 0 1 N N N 1.163 -14.860 -5.162 6.805 -0.999 -0.537 O BK8 15 BK8 C1 C14 C 0 1 N N N 2.054 -14.487 -6.224 7.591 -1.731 0.406 C1 BK8 16 BK8 C C15 C 0 1 N N N 2.183 -15.588 -7.133 9.018 -1.878 -0.124 C BK8 17 BK8 N3 N2 N 0 1 Y N N -2.486 -8.109 1.210 -1.825 4.303 -0.013 N3 BK8 18 BK8 N4 N3 N 0 1 Y N N -2.485 -8.413 2.538 -2.979 3.639 0.418 N4 BK8 19 BK8 C19 C16 C 0 1 Y N N -1.781 -9.540 2.793 -2.710 2.354 0.565 C19 BK8 20 BK8 C18 C17 C 0 1 Y N N -1.448 -10.204 3.965 -3.454 1.224 0.968 C18 BK8 21 BK8 C12 C18 C 0 1 Y N N -0.634 -11.330 3.919 -2.873 0.001 1.024 C12 BK8 22 BK8 C11 C19 C 0 1 Y N N -0.177 -11.797 2.695 -1.537 -0.211 0.694 C11 BK8 23 BK8 C13 C20 C 0 1 N N N -0.298 -12.088 5.169 -3.706 -1.177 1.459 C13 BK8 24 BK8 N N4 N 0 1 N N N -0.704 -13.484 5.020 -4.338 -1.792 0.284 N BK8 25 BK8 C17 C21 C 0 1 N N N 0.381 -14.425 5.306 -4.962 -3.075 0.633 C17 BK8 26 BK8 C16 C22 C 0 1 N N N -0.102 -15.735 4.756 -5.538 -3.719 -0.631 C16 BK8 27 BK8 N1 N5 N 0 1 N N N -1.345 -16.086 5.458 -6.518 -2.808 -1.238 N1 BK8 28 BK8 C15 C23 C 0 1 N N N -2.368 -15.062 5.258 -5.893 -1.524 -1.587 C15 BK8 29 BK8 C14 C24 C 0 1 N N N -1.864 -13.784 5.836 -5.317 -0.880 -0.324 C14 BK8 30 BK8 H1 H1 H 0 1 N N N -1.131 -9.930 -0.975 0.721 4.635 -0.772 H1 BK8 31 BK8 H2 H2 H 0 1 N N N -2.595 -9.223 -1.134 1.143 3.018 -0.608 H2 BK8 32 BK8 H3 H3 H 0 1 N N N -1.461 -13.638 1.020 0.565 1.636 -1.938 H3 BK8 33 BK8 H4 H4 H 0 1 N N N -1.292 -14.975 -0.979 2.889 1.263 -2.544 H4 BK8 34 BK8 H5 H5 H 0 1 N N N -0.335 -15.342 -3.243 5.101 0.307 -2.010 H5 BK8 35 BK8 H6 H6 H 0 1 N N N 0.804 -10.524 -0.762 1.106 -0.487 1.746 H6 BK8 36 BK8 H7 H7 H 0 1 N N N 1.688 -10.839 -3.084 3.321 -1.446 2.274 H7 BK8 37 BK8 H8 H8 H 0 1 N N N 2.139 -12.333 -4.951 5.645 -1.817 1.658 H8 BK8 38 BK8 H9 H9 H 0 1 N N N 3.040 -14.236 -5.807 7.609 -1.196 1.356 H9 BK8 39 BK8 H10 H10 H 0 1 N N N 1.648 -13.614 -6.757 7.154 -2.719 0.554 H10 BK8 40 BK8 H11 H11 H 0 1 N N N 2.865 -15.311 -7.951 9.455 -0.890 -0.272 H11 BK8 41 BK8 H12 H12 H 0 1 N N N 2.588 -16.460 -6.598 9.618 -2.436 0.595 H12 BK8 42 BK8 H13 H13 H 0 1 N N N 1.195 -15.839 -7.548 9.000 -2.413 -1.074 H13 BK8 43 BK8 H14 H14 H 0 1 N N N -2.919 -7.318 0.778 -1.764 5.254 -0.192 H14 BK8 44 BK8 H15 H15 H 0 1 N N N -1.821 -9.846 4.913 -4.495 1.336 1.234 H15 BK8 45 BK8 H16 H16 H 0 1 N N N 0.478 -12.656 2.672 -1.128 -1.209 0.757 H16 BK8 46 BK8 H17 H17 H 0 1 N N N 0.786 -12.039 5.346 -3.068 -1.910 1.954 H17 BK8 47 BK8 H18 H18 H 0 1 N N N -0.830 -11.641 6.022 -4.477 -0.840 2.152 H18 BK8 48 BK8 H20 H20 H 0 1 N N N 0.556 -14.499 6.390 -4.214 -3.737 1.069 H20 BK8 49 BK8 H21 H21 H 0 1 N N N 1.309 -14.112 4.805 -5.763 -2.906 1.353 H21 BK8 50 BK8 H22 H22 H 0 1 N N N -0.296 -15.639 3.677 -4.734 -3.913 -1.339 H22 BK8 51 BK8 H23 H23 H 0 1 N N N 0.656 -16.514 4.925 -6.028 -4.657 -0.370 H23 BK8 52 BK8 H24 H24 H 0 1 N N N -1.683 -16.959 5.107 -6.952 -3.230 -2.046 H24 BK8 53 BK8 H26 H26 H 0 1 N N N -2.562 -14.934 4.183 -5.092 -1.693 -2.307 H26 BK8 54 BK8 H27 H27 H 0 1 N N N -3.297 -15.360 5.765 -6.641 -0.862 -2.024 H27 BK8 55 BK8 H28 H28 H 0 1 N N N -1.581 -13.913 6.891 -6.122 -0.686 0.385 H28 BK8 56 BK8 H29 H29 H 0 1 N N N -2.620 -12.989 5.754 -4.828 0.058 -0.585 H29 BK8 57 # 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 BK8 C C1 SING N N 1 BK8 C1 O SING N N 2 BK8 O C2 SING N N 3 BK8 C2 C7 DOUB Y N 4 BK8 C2 C3 SING Y N 5 BK8 C7 C6 SING Y N 6 BK8 C3 C4 DOUB Y N 7 BK8 C6 C5 DOUB Y N 8 BK8 C4 C5 SING Y N 9 BK8 C4 C23 SING Y N 10 BK8 C5 C8 SING Y N 11 BK8 C23 C22 DOUB Y N 12 BK8 C8 C9 DOUB Y N 13 BK8 N2 C21 SING N N 14 BK8 C22 C9 SING Y N 15 BK8 C9 C10 SING N N 16 BK8 C21 N3 SING Y N 17 BK8 C21 C20 DOUB Y N 18 BK8 N3 N4 SING Y N 19 BK8 C10 C20 SING Y N 20 BK8 C10 C11 DOUB Y N 21 BK8 C20 C19 SING Y N 22 BK8 N4 C19 DOUB Y N 23 BK8 C11 C12 SING Y N 24 BK8 C19 C18 SING Y N 25 BK8 C12 C18 DOUB Y N 26 BK8 C12 C13 SING N N 27 BK8 C16 C17 SING N N 28 BK8 C16 N1 SING N N 29 BK8 N C13 SING N N 30 BK8 N C17 SING N N 31 BK8 N C14 SING N N 32 BK8 C15 N1 SING N N 33 BK8 C15 C14 SING N N 34 BK8 N2 H1 SING N N 35 BK8 N2 H2 SING N N 36 BK8 C22 H3 SING N N 37 BK8 C23 H4 SING N N 38 BK8 C3 H5 SING N N 39 BK8 C8 H6 SING N N 40 BK8 C6 H7 SING N N 41 BK8 C7 H8 SING N N 42 BK8 C1 H9 SING N N 43 BK8 C1 H10 SING N N 44 BK8 C H11 SING N N 45 BK8 C H12 SING N N 46 BK8 C H13 SING N N 47 BK8 N3 H14 SING N N 48 BK8 C18 H15 SING N N 49 BK8 C11 H16 SING N N 50 BK8 C13 H17 SING N N 51 BK8 C13 H18 SING N N 52 BK8 C17 H20 SING N N 53 BK8 C17 H21 SING N N 54 BK8 C16 H22 SING N N 55 BK8 C16 H23 SING N N 56 BK8 N1 H24 SING N N 57 BK8 C15 H26 SING N N 58 BK8 C15 H27 SING N N 59 BK8 C14 H28 SING N N 60 BK8 C14 H29 SING N N 61 # 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 BK8 SMILES ACDLabs 12.01 "Nc1nnc2c1c(cc(c2)CN3CCNCC3)c4ccc5c(c4)ccc(c5)OCC" BK8 InChI InChI 1.03 "InChI=1S/C24H27N5O/c1-2-30-20-6-5-17-13-19(4-3-18(17)14-20)21-11-16(15-29-9-7-26-8-10-29)12-22-23(21)24(25)28-27-22/h3-6,11-14,26H,2,7-10,15H2,1H3,(H3,25,27,28)" BK8 InChIKey InChI 1.03 ZBGMTSWSDGHDMV-UHFFFAOYSA-N BK8 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35" BK8 SMILES CACTVS 3.385 "CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35" BK8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5" BK8 SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5" # 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 BK8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine" BK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BK8 "Create component" 2015-03-25 RCSB BK8 "Initial release" 2016-04-06 RCSB #