data_70K # _chem_comp.id 70K _chem_comp.name "6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N5 O4" _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 463.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70K _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 5LNY _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 70K C1 C1 C 0 1 N N N -0.785 10.530 27.076 0.235 1.755 -0.163 C1 70K 1 70K C7 C2 C 0 1 Y N N -1.831 11.503 25.017 -1.763 3.223 -0.429 C7 70K 2 70K C9 C3 C 0 1 Y N N -0.552 12.436 23.194 -3.986 2.422 -0.024 C9 70K 3 70K C10 C4 C 0 1 Y N N 0.641 12.115 23.911 -3.430 1.100 0.305 C10 70K 4 70K C11 C5 C 0 1 Y N N 1.711 12.567 23.014 -4.552 0.317 0.615 C11 70K 5 70K C14 C6 C 0 1 N N N 3.156 12.381 23.268 -4.557 -1.094 1.015 C14 70K 6 70K C16 C7 C 0 1 Y N N 0.578 8.633 26.308 2.186 0.557 0.490 C16 70K 7 70K C19 C8 C 0 1 Y N N 0.809 7.499 24.153 4.309 1.045 -0.512 C19 70K 8 70K C20 C9 C 0 1 Y N N 2.739 7.885 25.585 4.123 -0.706 1.127 C20 70K 9 70K C21 C10 C 0 1 Y N N 0.026 8.146 25.107 2.959 1.304 -0.389 C21 70K 10 70K C22 C11 C 0 1 N N N -0.372 8.544 28.542 0.010 0.065 1.578 C22 70K 11 70K N23 N1 N 0 1 N N N 3.084 6.729 23.479 6.263 -0.226 0.117 N23 70K 12 70K C24 C12 C 0 1 N N N 2.492 6.171 22.229 6.617 -0.522 -1.278 C24 70K 13 70K C27 C13 C 0 1 N N N 5.171 5.460 23.067 8.182 -1.541 0.878 C27 70K 14 70K C31 C14 C 0 1 N N N 5.381 12.894 24.164 -4.065 -1.708 -1.304 C31 70K 15 70K C32 C15 C 0 1 N N N 6.042 13.486 25.418 -4.995 -2.571 -2.161 C32 70K 16 70K C33 C16 C 0 1 N N N 5.693 14.980 25.494 -4.762 -4.047 -1.833 C33 70K 17 70K C34 C17 C 0 1 N N N 4.176 15.135 25.721 -5.089 -4.301 -0.360 C34 70K 18 70K N2 N2 N 0 1 N N N -0.215 9.290 27.280 0.814 0.816 0.611 N2 70K 19 70K O3 O1 O 0 1 N N N -1.510 11.040 27.928 0.916 2.431 -0.910 O3 70K 20 70K C4 C18 C 0 1 Y N N -0.657 11.251 25.773 -1.225 1.958 -0.109 C4 70K 21 70K C5 C19 C 0 1 Y N N 0.599 11.548 25.184 -2.047 0.904 0.254 C5 70K 22 70K C6 C20 C 0 1 Y N N -1.786 12.114 23.767 -3.103 3.458 -0.387 C6 70K 23 70K O8 O2 O 0 1 N N N -3.036 11.199 25.554 -0.924 4.231 -0.780 O8 70K 24 70K N12 N3 N 0 1 Y N N 1.133 13.029 21.916 -5.633 1.128 0.474 N12 70K 25 70K N13 N4 N 0 1 Y N N -0.153 12.989 21.991 -5.296 2.313 0.112 N13 70K 26 70K O15 O3 O 0 1 N N N 3.629 11.375 22.758 -4.819 -1.400 2.163 O15 70K 27 70K C17 C21 C 0 1 Y N N 1.960 8.506 26.545 2.771 -0.451 1.245 C17 70K 28 70K C18 C22 C 0 1 Y N N 2.201 7.367 24.394 4.895 0.037 0.243 C18 70K 29 70K C25 C23 C 0 1 N N N 3.593 5.684 21.264 8.128 -0.744 -1.380 C25 70K 30 70K O26 O4 O 0 1 N N N 4.445 4.805 22.013 8.511 -1.796 -0.490 O26 70K 31 70K C28 C24 C 0 1 N N N 4.147 5.904 24.125 6.671 -1.327 1.003 C28 70K 32 70K C29 C25 C 0 1 N N N 3.351 14.457 24.611 -4.160 -3.458 0.519 C29 70K 33 70K N30 N5 N 0 1 N N N 3.922 13.203 24.045 -4.271 -2.051 0.110 N30 70K 34 70K H1 H1 H 0 1 N N N 0.366 7.107 23.250 4.909 1.623 -1.199 H1 70K 35 70K H2 H2 H 0 1 N N N 3.801 7.795 25.757 4.578 -1.490 1.714 H2 70K 36 70K H3 H3 H 0 1 N N N -1.030 8.277 24.921 2.504 2.088 -0.976 H3 70K 37 70K H4 H4 H 0 1 N N N -0.999 9.124 29.236 -0.299 -0.882 1.137 H4 70K 38 70K H5 H5 H 0 1 N N N -0.851 7.575 28.338 0.602 -0.126 2.473 H5 70K 39 70K H6 H6 H 0 1 N N N 0.617 8.376 28.994 -0.873 0.646 1.844 H6 70K 40 70K H7 H7 H 0 1 N N N 1.898 6.953 21.732 6.094 -1.421 -1.604 H7 70K 41 70K H8 H8 H 0 1 N N N 1.840 5.324 22.487 6.328 0.316 -1.913 H8 70K 42 70K H9 H9 H 0 1 N N N 5.895 4.763 23.514 8.480 -2.393 1.489 H9 70K 43 70K H10 H10 H 0 1 N N N 5.703 6.336 22.668 8.705 -0.648 1.219 H10 70K 44 70K H11 H11 H 0 1 N N N 5.503 11.801 24.192 -3.028 -1.903 -1.579 H11 70K 45 70K H12 H12 H 0 1 N N N 5.894 13.298 23.279 -4.293 -0.654 -1.463 H12 70K 46 70K H13 H13 H 0 1 N N N 5.665 12.971 26.314 -6.032 -2.310 -1.949 H13 70K 47 70K H14 H14 H 0 1 N N N 7.133 13.363 25.356 -4.785 -2.395 -3.216 H14 70K 48 70K H15 H15 H 0 1 N N N 6.239 15.443 26.329 -5.406 -4.665 -2.460 H15 70K 49 70K H16 H16 H 0 1 N N N 5.976 15.472 24.552 -3.719 -4.301 -2.022 H16 70K 50 70K H17 H17 H 0 1 N N N 3.928 16.207 25.743 -6.125 -4.024 -0.164 H17 70K 51 70K H18 H18 H 0 1 N N N 3.914 14.679 26.687 -4.946 -5.358 -0.132 H18 70K 52 70K H19 H19 H 0 1 N N N 1.514 11.337 25.717 -1.624 -0.060 0.497 H19 70K 53 70K H20 H20 H 0 1 N N N -2.702 12.339 23.241 -3.488 4.437 -0.632 H20 70K 54 70K H21 H21 H 0 1 N N N -2.939 11.050 26.487 -0.746 4.281 -1.729 H21 70K 55 70K H22 H22 H 0 1 N N N 1.636 13.369 21.121 -6.548 0.845 0.627 H22 70K 56 70K H23 H23 H 0 1 N N N 2.402 8.885 27.455 2.169 -1.036 1.925 H23 70K 57 70K H24 H24 H 0 1 N N N 4.171 6.540 20.887 8.387 -1.020 -2.402 H24 70K 58 70K H25 H25 H 0 1 N N N 3.143 5.144 20.418 8.650 0.172 -1.106 H25 70K 59 70K H26 H26 H 0 1 N N N 3.691 5.016 24.588 6.423 -1.076 2.034 H26 70K 60 70K H27 H27 H 0 1 N N N 4.654 6.501 24.898 6.149 -2.239 0.714 H27 70K 61 70K H28 H28 H 0 1 N N N 3.239 15.177 23.787 -4.453 -3.559 1.564 H28 70K 62 70K H29 H29 H 0 1 N N N 2.361 14.218 25.026 -3.132 -3.797 0.393 H29 70K 63 # 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 70K C25 O26 SING N N 1 70K C25 C24 SING N N 2 70K N12 N13 SING Y N 3 70K N12 C11 SING Y N 4 70K N13 C9 DOUB Y N 5 70K O26 C27 SING N N 6 70K C24 N23 SING N N 7 70K O15 C14 DOUB N N 8 70K C11 C14 SING N N 9 70K C11 C10 DOUB Y N 10 70K C27 C28 SING N N 11 70K C9 C6 SING Y N 12 70K C9 C10 SING Y N 13 70K C14 N30 SING N N 14 70K N23 C28 SING N N 15 70K N23 C18 SING N N 16 70K C6 C7 DOUB Y N 17 70K C10 C5 SING Y N 18 70K N30 C31 SING N N 19 70K N30 C29 SING N N 20 70K C19 C18 DOUB Y N 21 70K C19 C21 SING Y N 22 70K C31 C32 SING N N 23 70K C18 C20 SING Y N 24 70K C29 C34 SING N N 25 70K C7 O8 SING N N 26 70K C7 C4 SING Y N 27 70K C21 C16 DOUB Y N 28 70K C5 C4 DOUB Y N 29 70K C32 C33 SING N N 30 70K C33 C34 SING N N 31 70K C20 C17 DOUB Y N 32 70K C4 C1 SING N N 33 70K C16 C17 SING Y N 34 70K C16 N2 SING N N 35 70K C1 N2 SING N N 36 70K C1 O3 DOUB N N 37 70K N2 C22 SING N N 38 70K C19 H1 SING N N 39 70K C20 H2 SING N N 40 70K C21 H3 SING N N 41 70K C22 H4 SING N N 42 70K C22 H5 SING N N 43 70K C22 H6 SING N N 44 70K C24 H7 SING N N 45 70K C24 H8 SING N N 46 70K C27 H9 SING N N 47 70K C27 H10 SING N N 48 70K C31 H11 SING N N 49 70K C31 H12 SING N N 50 70K C32 H13 SING N N 51 70K C32 H14 SING N N 52 70K C33 H15 SING N N 53 70K C33 H16 SING N N 54 70K C34 H17 SING N N 55 70K C34 H18 SING N N 56 70K C5 H19 SING N N 57 70K C6 H20 SING N N 58 70K O8 H21 SING N N 59 70K N12 H22 SING N N 60 70K C17 H23 SING N N 61 70K C25 H24 SING N N 62 70K C25 H25 SING N N 63 70K C28 H26 SING N N 64 70K C28 H27 SING N N 65 70K C29 H28 SING N N 66 70K C29 H29 SING N N 67 # 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 70K InChI InChI 1.03 "InChI=1S/C25H29N5O4/c1-28(17-5-7-18(8-6-17)29-11-13-34-14-12-29)24(32)20-15-19-21(16-22(20)31)26-27-23(19)25(33)30-9-3-2-4-10-30/h5-8,15-16,31H,2-4,9-14H2,1H3,(H,26,27)" 70K InChIKey InChI 1.03 XZAKFVDWQZYSCF-UHFFFAOYSA-N 70K SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5" 70K SMILES CACTVS 3.385 "CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5" 70K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5" 70K SMILES "OpenEye OEToolkits" 2.0.5 "CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5" # 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 70K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-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 70K "Create component" 2016-08-08 EBI 70K "Initial release" 2017-11-29 RCSB #