data_70Z # _chem_comp.id 70Z _chem_comp.name "~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-09 _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 465.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70Z _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 5LNZ _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 70Z C1 C1 C 0 1 N N N 0.734 10.448 22.525 0.597 -1.753 0.331 C1 70Z 1 70Z C7 C2 C 0 1 Y N N 1.855 11.371 24.539 -1.118 -3.462 -0.269 C7 70Z 2 70Z C9 C3 C 0 1 Y N N 0.615 12.221 26.401 -3.462 -2.959 -0.263 C9 70Z 3 70Z C10 C4 C 0 1 Y N N -0.565 11.935 25.715 -3.148 -1.584 0.156 C10 70Z 4 70Z C11 C5 C 0 1 Y N N -1.601 12.367 26.650 -4.398 -0.958 0.263 C11 70Z 5 70Z C14 C6 C 0 1 N N N -3.047 12.316 26.345 -4.655 0.432 0.652 C14 70Z 6 70Z C16 C7 C 0 1 Y N N -0.659 8.612 23.301 2.355 -0.163 0.112 C16 70Z 7 70Z C19 C8 C 0 1 Y N N -0.913 7.501 25.419 4.086 1.495 0.048 C19 70Z 8 70Z C20 C9 C 0 1 Y N N -2.800 7.774 23.995 4.642 -0.816 0.415 C20 70Z 9 70Z C21 C10 C 0 1 Y N N -0.121 8.136 24.483 2.750 1.161 -0.035 C21 70Z 10 70Z C22 C11 C 0 1 N N N 0.189 8.614 21.035 0.016 0.502 -0.388 C22 70Z 11 70Z N23 N1 N 0 1 N N N -3.109 6.674 26.148 6.390 0.849 0.373 N23 70Z 12 70Z C30 C12 C 0 1 N N N -5.019 13.438 25.348 -4.778 2.809 0.127 C30 70Z 13 70Z C31 C13 C 0 1 N N N -5.358 13.720 23.895 -6.214 3.096 -0.316 C31 70Z 14 70Z C32 C14 C 0 1 N N N -6.822 13.289 23.746 -6.582 4.535 0.050 C32 70Z 15 70Z C33 C15 C 0 1 N N N -2.821 14.534 25.262 -3.822 1.137 -1.526 C33 70Z 16 70Z C34 C16 C 0 1 N N N -7.439 13.946 22.527 -8.018 4.822 -0.393 C34 70Z 17 70Z N2 N2 N 0 1 N N N 0.103 9.261 22.322 0.998 -0.502 0.028 N2 70Z 18 70Z O3 O1 O 0 1 N N N 1.394 10.968 21.678 1.395 -2.558 0.771 O3 70Z 19 70Z C4 C17 C 0 1 Y N N 0.659 11.082 23.854 -0.812 -2.144 0.133 C4 70Z 20 70Z C5 C18 C 0 1 Y N N -0.555 11.376 24.452 -1.814 -1.211 0.344 C5 70Z 21 70Z C6 C19 C 0 1 Y N N 1.817 11.925 25.792 -2.402 -3.867 -0.463 C6 70Z 22 70Z O8 O2 O 0 1 N N N 3.043 11.098 23.988 -0.107 -4.345 -0.471 O8 70Z 23 70Z N12 N3 N 0 1 Y N N -0.996 12.833 27.717 -5.324 -1.897 -0.065 N12 70Z 24 70Z N13 N4 N 0 1 Y N N 0.263 12.756 27.603 -4.779 -3.021 -0.360 N13 70Z 25 70Z O15 O3 O 0 1 N N N -3.651 11.371 26.699 -5.076 0.685 1.765 O15 70Z 26 70Z C17 C20 C 0 1 Y N N -2.007 8.413 23.073 3.305 -1.150 0.337 C17 70Z 27 70Z C18 C21 C 0 1 Y N N -2.272 7.303 25.193 5.036 0.509 0.278 C18 70Z 28 70Z N24 N5 N 0 1 N N N -3.604 13.364 25.662 -4.425 1.431 -0.224 N24 70Z 29 70Z C25 C22 C 0 1 N N N -2.505 6.162 27.370 6.582 2.296 0.199 C25 70Z 30 70Z C26 C23 C 0 1 N N N -3.559 5.751 28.406 8.066 2.632 0.368 C26 70Z 31 70Z O27 O4 O 0 1 N N N -4.566 5.002 27.778 8.833 1.868 -0.567 O27 70Z 32 70Z C28 C24 C 0 1 N N N -5.264 5.722 26.793 8.670 0.454 -0.426 C28 70Z 33 70Z C29 C25 C 0 1 N N N -4.302 6.012 25.652 7.192 0.096 -0.603 C29 70Z 34 70Z H1 H1 H 0 1 N N N -0.471 7.153 26.341 4.393 2.524 -0.067 H1 70Z 35 70Z H2 H2 H 0 1 N N N -3.851 7.635 23.786 5.381 -1.583 0.594 H2 70Z 36 70Z H3 H3 H 0 1 N N N 0.934 8.263 24.677 2.011 1.928 -0.214 H3 70Z 37 70Z H4 H4 H 0 1 N N N -0.379 7.672 21.059 -0.287 1.093 0.475 H4 70Z 38 70Z H5 H5 H 0 1 N N N -0.231 9.276 20.263 0.461 1.156 -1.138 H5 70Z 39 70Z H6 H6 H 0 1 N N N 1.243 8.401 20.802 -0.855 0.003 -0.812 H6 70Z 40 70Z H7 H7 H 0 1 N N N -5.459 14.240 25.959 -4.098 3.497 -0.376 H7 70Z 41 70Z H8 H8 H 0 1 N N N -5.476 12.476 25.621 -4.697 2.941 1.205 H8 70Z 42 70Z H9 H9 H 0 1 N N N -4.711 13.134 23.225 -6.295 2.963 -1.395 H9 70Z 43 70Z H10 H10 H 0 1 N N N -5.244 14.791 23.671 -6.893 2.408 0.186 H10 70Z 44 70Z H11 H11 H 0 1 N N N -7.382 13.589 24.644 -6.501 4.667 1.129 H11 70Z 45 70Z H12 H12 H 0 1 N N N -6.869 12.196 23.633 -5.903 5.223 -0.453 H12 70Z 46 70Z H13 H13 H 0 1 N N N -1.768 14.384 25.541 -2.736 1.123 -1.429 H13 70Z 47 70Z H14 H14 H 0 1 N N N -2.896 14.670 24.173 -4.168 0.165 -1.877 H14 70Z 48 70Z H15 H15 H 0 1 N N N -3.211 15.428 25.771 -4.112 1.906 -2.243 H15 70Z 49 70Z H16 H16 H 0 1 N N N -8.488 13.630 22.431 -8.099 4.689 -1.472 H16 70Z 50 70Z H17 H17 H 0 1 N N N -7.395 15.039 22.638 -8.698 4.134 0.110 H17 70Z 51 70Z H18 H18 H 0 1 N N N -6.882 13.646 21.627 -8.281 5.847 -0.132 H18 70Z 52 70Z H19 H19 H 0 1 N N N -1.482 11.171 23.937 -1.568 -0.205 0.651 H19 70Z 53 70Z H20 H20 H 0 1 N N N 2.741 12.133 26.310 -2.609 -4.881 -0.771 H20 70Z 54 70Z H21 H21 H 0 1 N N N 2.935 10.960 23.054 0.235 -4.351 -1.375 H21 70Z 55 70Z H22 H22 H 0 1 N N N -1.468 13.202 28.518 -6.281 -1.737 -0.076 H22 70Z 56 70Z H23 H23 H 0 1 N N N -2.446 8.767 22.152 2.998 -2.179 0.452 H23 70Z 57 70Z H24 H24 H 0 1 N N N -1.891 5.284 27.121 6.254 2.590 -0.798 H24 70Z 58 70Z H25 H25 H 0 1 N N N -1.866 6.945 27.805 6.000 2.833 0.947 H25 70Z 59 70Z H26 H26 H 0 1 N N N -3.085 5.143 29.190 8.222 3.695 0.184 H26 70Z 60 70Z H27 H27 H 0 1 N N N -4.000 6.652 28.858 8.381 2.389 1.383 H27 70Z 61 70Z H28 H28 H 0 1 N N N -5.637 6.666 27.215 9.262 -0.058 -1.184 H28 70Z 62 70Z H29 H29 H 0 1 N N N -6.111 5.125 26.424 9.003 0.147 0.566 H29 70Z 63 70Z H30 H30 H 0 1 N N N -4.798 6.663 24.917 7.054 -0.973 -0.440 H30 70Z 64 70Z H31 H31 H 0 1 N N N -4.017 5.065 25.170 6.873 0.355 -1.613 H31 70Z 65 # 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 70Z C22 N2 SING N N 1 70Z O3 C1 DOUB N N 2 70Z N2 C1 SING N N 3 70Z N2 C16 SING N N 4 70Z C1 C4 SING N N 5 70Z C34 C32 SING N N 6 70Z C17 C16 DOUB Y N 7 70Z C17 C20 SING Y N 8 70Z C16 C21 SING Y N 9 70Z C32 C31 SING N N 10 70Z C4 C5 DOUB Y N 11 70Z C4 C7 SING Y N 12 70Z C31 C30 SING N N 13 70Z O8 C7 SING N N 14 70Z C20 C18 DOUB Y N 15 70Z C5 C10 SING Y N 16 70Z C21 C19 DOUB Y N 17 70Z C7 C6 DOUB Y N 18 70Z C18 C19 SING Y N 19 70Z C18 N23 SING N N 20 70Z C33 N24 SING N N 21 70Z C30 N24 SING N N 22 70Z C29 N23 SING N N 23 70Z C29 C28 SING N N 24 70Z N24 C14 SING N N 25 70Z C10 C9 SING Y N 26 70Z C10 C11 DOUB Y N 27 70Z C6 C9 SING Y N 28 70Z N23 C25 SING N N 29 70Z C14 C11 SING N N 30 70Z C14 O15 DOUB N N 31 70Z C9 N13 DOUB Y N 32 70Z C11 N12 SING Y N 33 70Z C28 O27 SING N N 34 70Z C25 C26 SING N N 35 70Z N13 N12 SING Y N 36 70Z O27 C26 SING N N 37 70Z C19 H1 SING N N 38 70Z C20 H2 SING N N 39 70Z C21 H3 SING N N 40 70Z C22 H4 SING N N 41 70Z C22 H5 SING N N 42 70Z C22 H6 SING N N 43 70Z C30 H7 SING N N 44 70Z C30 H8 SING N N 45 70Z C31 H9 SING N N 46 70Z C31 H10 SING N N 47 70Z C32 H11 SING N N 48 70Z C32 H12 SING N N 49 70Z C33 H13 SING N N 50 70Z C33 H14 SING N N 51 70Z C33 H15 SING N N 52 70Z C34 H16 SING N N 53 70Z C34 H17 SING N N 54 70Z C34 H18 SING N N 55 70Z C5 H19 SING N N 56 70Z C6 H20 SING N N 57 70Z O8 H21 SING N N 58 70Z N12 H22 SING N N 59 70Z C17 H23 SING N N 60 70Z C25 H24 SING N N 61 70Z C25 H25 SING N N 62 70Z C26 H26 SING N N 63 70Z C26 H27 SING N N 64 70Z C28 H28 SING N N 65 70Z C28 H29 SING N N 66 70Z C29 H30 SING N N 67 70Z C29 H31 SING N N 68 # 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 70Z InChI InChI 1.03 "InChI=1S/C25H31N5O4/c1-4-5-10-28(2)25(33)23-19-15-20(22(31)16-21(19)26-27-23)24(32)29(3)17-6-8-18(9-7-17)30-11-13-34-14-12-30/h6-9,15-16,31H,4-5,10-14H2,1-3H3,(H,26,27)" 70Z InChIKey InChI 1.03 RAYWRIGSWUEWLN-UHFFFAOYSA-N 70Z SMILES_CANONICAL CACTVS 3.385 "CCCCN(C)C(=O)c1[nH]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CCOCC4" 70Z SMILES CACTVS 3.385 "CCCCN(C)C(=O)c1[nH]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CCOCC4" 70Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCN(C)C(=O)c1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)N4CCOCC4" 70Z SMILES "OpenEye OEToolkits" 2.0.5 "CCCCN(C)C(=O)c1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)N4CCOCC4" # 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 70Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70Z "Create component" 2016-08-09 EBI 70Z "Initial release" 2017-11-29 RCSB #