data_70O # _chem_comp.id 70O _chem_comp.name "3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H36 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-08 _chem_comp.pdbx_modified_date 2017-11-24 _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 448.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70O _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 5LO6 _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 70O C1 C1 C 0 1 Y N N 1.489 8.378 26.684 -2.208 -0.371 0.925 C1 70O 1 70O C2 C2 C 0 1 Y N N 0.134 8.701 26.459 -1.515 0.580 0.187 C2 70O 2 70O C3 C3 C 0 1 Y N N -0.482 8.282 25.273 -2.192 1.367 -0.736 C3 70O 3 70O C7 C4 C 0 1 N N N 2.232 6.401 23.475 -5.721 0.077 -0.381 C7 70O 4 70O C9 C5 C 0 1 N N N -0.832 8.746 28.715 0.604 -0.195 1.216 C9 70O 5 70O C10 C6 C 0 1 N N N -1.208 10.633 27.189 0.504 1.768 -0.223 C10 70O 6 70O C12 C7 C 0 1 Y N N -1.062 11.341 25.885 1.967 1.891 -0.100 C12 70O 7 70O C13 C8 C 0 1 Y N N 0.212 11.693 25.411 2.724 0.763 0.152 C13 70O 8 70O C14 C9 C 0 1 Y N N -2.082 12.173 23.822 3.916 3.323 -0.143 C14 70O 9 70O C15 C10 C 0 1 Y N N -2.202 11.597 25.075 2.572 3.161 -0.247 C15 70O 10 70O C19 C11 C 0 1 Y N N 1.478 12.701 23.341 5.155 -0.010 0.511 C19 70O 11 70O C22 C12 C 0 1 N N N 2.926 12.663 23.776 5.015 -1.494 0.732 C22 70O 12 70O C24 C13 C 0 1 N N N 4.733 14.011 25.172 4.839 -3.717 -0.396 C24 70O 13 70O C30 C14 C 0 1 N N N 3.866 3.842 20.666 -9.608 -1.588 0.252 C30 70O 14 70O C31 C15 C 0 1 N N N 5.823 13.767 24.108 4.804 -4.432 -1.748 C31 70O 15 70O C32 C16 C 0 1 N N N 5.024 15.413 25.729 3.541 -3.999 0.364 C32 70O 16 70O C33 C17 C 0 1 N N N 4.909 13.002 26.326 6.029 -4.225 0.420 C33 70O 17 70O C4 C18 C 0 1 Y N N 0.230 7.569 24.326 -3.551 1.201 -0.917 C4 70O 18 70O C5 C19 C 0 1 Y N N 1.564 7.253 24.540 -4.238 0.254 -0.181 C5 70O 19 70O C6 C20 C 0 1 Y N N 2.193 7.647 25.732 -3.567 -0.535 0.735 C6 70O 20 70O N8 N1 N 0 1 N N N -0.631 9.409 27.418 -0.139 0.745 0.373 N8 70O 21 70O O11 O1 O 0 1 N N N -1.863 11.151 28.073 -0.124 2.591 -0.863 O11 70O 22 70O O16 O2 O 0 1 N N N -3.445 11.338 25.540 1.792 4.243 -0.499 O16 70O 23 70O C17 C21 C 0 1 Y N N -0.816 12.498 23.325 4.741 2.207 0.120 C17 70O 24 70O C18 C22 C 0 1 Y N N 0.334 12.252 24.128 4.120 0.880 0.269 C18 70O 25 70O N20 N2 N 0 1 Y N N 1.003 13.144 22.206 6.300 0.683 0.512 N20 70O 26 70O N21 N3 N 0 1 Y N N -0.389 13.042 22.137 6.041 2.037 0.274 N21 70O 27 70O C23 C23 C 0 1 N N N 3.281 13.932 24.600 4.980 -2.210 -0.620 C23 70O 28 70O C25 C24 C 0 1 N N N 3.685 6.750 23.116 -6.009 -1.358 -0.831 C25 70O 29 70O C26 C25 C 0 1 N N N 4.079 5.920 21.881 -7.521 -1.549 -0.973 C26 70O 30 70O N27 N4 N 0 1 N N N 3.791 4.462 22.000 -8.173 -1.281 0.315 N27 70O 31 70O C28 C26 C 0 1 N N N 2.510 4.060 22.630 -7.950 0.106 0.744 C28 70O 32 70O C29 C27 C 0 1 N N N 2.169 4.911 23.861 -6.451 0.346 0.938 C29 70O 33 70O H1 H1 H 0 1 N N N 1.978 8.697 27.592 -1.685 -0.984 1.643 H1 70O 34 70O H2 H2 H 0 1 N N N -1.521 8.518 25.097 -1.656 2.107 -1.311 H2 70O 35 70O H3 H3 H 0 1 N N N 1.641 6.515 22.554 -6.073 0.775 -1.141 H3 70O 36 70O H4 H4 H 0 1 N N N -1.437 9.392 29.368 0.868 -1.077 0.632 H4 70O 37 70O H5 H5 H 0 1 N N N -1.353 7.790 28.561 1.512 0.284 1.582 H5 70O 38 70O H6 H6 H 0 1 N N N 0.144 8.560 29.187 -0.016 -0.493 2.062 H6 70O 39 70O H7 H7 H 0 1 N N N 1.087 11.536 26.025 2.248 -0.200 0.259 H7 70O 40 70O H8 H8 H 0 1 N N N -2.963 12.371 23.230 4.354 4.303 -0.260 H8 70O 41 70O H9 H9 H 0 1 N N N 3.094 11.770 24.396 5.863 -1.856 1.313 H9 70O 42 70O H10 H10 H 0 1 N N N 3.570 12.618 22.886 4.091 -1.695 1.273 H10 70O 43 70O H11 H11 H 0 1 N N N 3.654 2.766 20.749 -9.744 -2.641 0.005 H11 70O 44 70O H12 H12 H 0 1 N N N 3.126 4.311 20.002 -10.067 -1.380 1.219 H12 70O 45 70O H13 H13 H 0 1 N N N 4.874 3.986 20.251 -10.079 -0.971 -0.513 H13 70O 46 70O H14 H14 H 0 1 N N N 6.816 13.837 24.577 3.956 -4.070 -2.329 H14 70O 47 70O H15 H15 H 0 1 N N N 5.693 12.765 23.673 5.728 -4.231 -2.289 H15 70O 48 70O H16 H16 H 0 1 N N N 5.738 14.525 23.315 4.703 -5.506 -1.588 H16 70O 49 70O H17 H17 H 0 1 N N N 4.282 15.663 26.501 3.566 -3.489 1.327 H17 70O 50 70O H18 H18 H 0 1 N N N 6.032 15.430 26.170 2.693 -3.637 -0.217 H18 70O 51 70O H19 H19 H 0 1 N N N 4.967 16.150 24.914 3.440 -5.073 0.524 H19 70O 52 70O H20 H20 H 0 1 N N N 4.133 13.174 27.086 5.928 -5.299 0.580 H20 70O 53 70O H21 H21 H 0 1 N N N 4.818 11.978 25.935 6.953 -4.024 -0.121 H21 70O 54 70O H22 H22 H 0 1 N N N 5.902 13.134 26.780 6.053 -3.715 1.383 H22 70O 55 70O H23 H23 H 0 1 N N N -0.256 7.256 23.414 -4.079 1.816 -1.632 H23 70O 56 70O H24 H24 H 0 1 N N N 3.225 7.382 25.910 -4.106 -1.276 1.306 H24 70O 57 70O H25 H25 H 0 1 N N N -3.408 11.188 26.477 1.650 4.416 -1.440 H25 70O 58 70O H26 H26 H 0 1 N N N 1.571 13.514 21.471 7.180 0.302 0.659 H26 70O 59 70O H27 H27 H 0 1 N N N 3.131 14.806 23.949 4.133 -1.848 -1.202 H27 70O 60 70O H28 H28 H 0 1 N N N 2.584 13.984 25.450 5.905 -2.009 -1.162 H28 70O 61 70O H29 H29 H 0 1 N N N 4.348 6.504 23.959 -5.527 -1.542 -1.791 H29 70O 62 70O H30 H30 H 0 1 N N N 3.766 7.823 22.887 -5.622 -2.057 -0.089 H30 70O 63 70O H31 H31 H 0 1 N N N 5.159 6.045 21.713 -7.905 -0.860 -1.725 H31 70O 64 70O H32 H32 H 0 1 N N N 3.526 6.310 21.014 -7.730 -2.574 -1.280 H32 70O 65 70O H34 H34 H 0 1 N N N 1.703 4.170 21.890 -8.332 0.787 -0.016 H34 70O 66 70O H35 H35 H 0 1 N N N 2.584 3.007 22.938 -8.471 0.283 1.685 H35 70O 67 70O H36 H36 H 0 1 N N N 1.156 4.663 24.211 -6.071 -0.326 1.708 H36 70O 68 70O H37 H37 H 0 1 N N N 2.894 4.707 24.663 -6.285 1.380 1.242 H37 70O 69 # 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 70O C30 N27 SING N N 1 70O C26 N27 SING N N 2 70O C26 C25 SING N N 3 70O N27 C28 SING N N 4 70O N21 N20 SING Y N 5 70O N21 C17 DOUB Y N 6 70O N20 C19 SING Y N 7 70O C28 C29 SING N N 8 70O C25 C7 SING N N 9 70O C17 C14 SING Y N 10 70O C17 C18 SING Y N 11 70O C19 C22 SING N N 12 70O C19 C18 DOUB Y N 13 70O C7 C29 SING N N 14 70O C7 C5 SING N N 15 70O C22 C23 SING N N 16 70O C14 C15 DOUB Y N 17 70O C31 C24 SING N N 18 70O C18 C13 SING Y N 19 70O C4 C5 DOUB Y N 20 70O C4 C3 SING Y N 21 70O C5 C6 SING Y N 22 70O C23 C24 SING N N 23 70O C15 O16 SING N N 24 70O C15 C12 SING Y N 25 70O C24 C32 SING N N 26 70O C24 C33 SING N N 27 70O C3 C2 DOUB Y N 28 70O C13 C12 DOUB Y N 29 70O C6 C1 DOUB Y N 30 70O C12 C10 SING N N 31 70O C2 C1 SING Y N 32 70O C2 N8 SING N N 33 70O C10 N8 SING N N 34 70O C10 O11 DOUB N N 35 70O N8 C9 SING N N 36 70O C1 H1 SING N N 37 70O C3 H2 SING N N 38 70O C7 H3 SING N N 39 70O C9 H4 SING N N 40 70O C9 H5 SING N N 41 70O C9 H6 SING N N 42 70O C13 H7 SING N N 43 70O C14 H8 SING N N 44 70O C22 H9 SING N N 45 70O C22 H10 SING N N 46 70O C30 H11 SING N N 47 70O C30 H12 SING N N 48 70O C30 H13 SING N N 49 70O C31 H14 SING N N 50 70O C31 H15 SING N N 51 70O C31 H16 SING N N 52 70O C32 H17 SING N N 53 70O C32 H18 SING N N 54 70O C32 H19 SING N N 55 70O C33 H20 SING N N 56 70O C33 H21 SING N N 57 70O C33 H22 SING N N 58 70O C4 H23 SING N N 59 70O C6 H24 SING N N 60 70O O16 H25 SING N N 61 70O N20 H26 SING N N 62 70O C23 H27 SING N N 63 70O C23 H28 SING N N 64 70O C25 H29 SING N N 65 70O C25 H30 SING N N 66 70O C26 H31 SING N N 67 70O C26 H32 SING N N 68 70O C28 H34 SING N N 69 70O C28 H35 SING N N 70 70O C29 H36 SING N N 71 70O C29 H37 SING N N 72 # 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 70O InChI InChI 1.03 "InChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)" 70O InChIKey InChI 1.03 OSCVANVSCOABQQ-UHFFFAOYSA-N 70O SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O" 70O SMILES CACTVS 3.385 "CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O" 70O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C" 70O SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C" # 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 70O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70O "Create component" 2016-08-08 EBI 70O "Initial release" 2017-11-29 RCSB #