data_XJX # _chem_comp.id XJX _chem_comp.name Onalespib _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AT13387 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 409.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XJX _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 2XJX _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 XJX C1 C1 C 0 1 N N N 13.790 0.293 10.800 -4.200 3.124 0.697 C1 XJX 1 XJX C2 C2 C 0 1 N N N 13.097 -0.409 9.627 -5.366 2.298 0.151 C2 XJX 2 XJX C3 C3 C 0 1 N N N 13.565 0.183 8.302 -5.570 2.620 -1.331 C3 XJX 3 XJX C4 C4 C 0 1 Y N N 13.280 -1.925 9.716 -5.060 0.831 0.309 C4 XJX 4 XJX C5 C5 C 0 1 Y N N 14.378 -2.556 9.133 -3.953 0.292 -0.305 C5 XJX 5 XJX C6 C6 C 0 1 Y N N 14.593 -3.928 9.284 -3.667 -1.069 -0.159 C6 XJX 6 XJX C7 C7 C 0 1 N N N 15.763 -4.569 8.623 -2.483 -1.650 -0.814 C7 XJX 7 XJX O8 O8 O 0 1 N N N 16.684 -4.985 9.297 -2.569 -2.718 -1.390 O8 XJX 8 XJX N9 N9 N 0 1 N N N 15.793 -4.597 7.283 -1.304 -0.998 -0.776 N9 XJX 9 XJX C10 C10 C 0 1 N N N 16.882 -5.218 6.515 -1.011 0.234 -0.038 C10 XJX 10 XJX C11 C11 C 0 1 Y N N 16.266 -5.375 5.153 0.432 0.590 -0.293 C11 XJX 11 XJX C12 C12 C 0 1 Y N N 16.789 -5.984 4.019 1.206 1.645 0.160 C12 XJX 12 XJX C13 C13 C 0 1 Y N N 16.053 -6.015 2.848 2.528 1.750 -0.224 C13 XJX 13 XJX C14 C14 C 0 1 Y N N 14.788 -5.437 2.793 3.081 0.799 -1.062 C14 XJX 14 XJX C15 C15 C 0 1 N N N 13.987 -5.448 1.514 4.524 0.912 -1.482 C15 XJX 15 XJX N16 N16 N 0 1 N N N 14.297 -4.266 0.628 5.372 0.198 -0.517 N16 XJX 16 XJX C18 C18 C 0 1 N N N 14.308 -2.986 1.412 6.751 0.082 -1.013 C18 XJX 17 XJX C19 C19 C 0 1 N N N 14.638 -1.795 0.524 7.580 -0.735 -0.019 C19 XJX 18 XJX N20 N20 N 0 1 N N N 15.958 -2.012 -0.141 7.549 -0.079 1.296 N20 XJX 19 XJX C22 C22 C 0 1 N N N 16.369 -0.825 -0.948 8.397 -0.792 2.260 C22 XJX 20 XJX C23 C23 C 0 1 N N N 15.912 -3.253 -0.973 6.170 0.038 1.791 C23 XJX 21 XJX C24 C24 C 0 1 N N N 15.599 -4.453 -0.093 5.341 0.854 0.797 C24 XJX 22 XJX C25 C25 C 0 1 Y N N 14.282 -4.834 3.941 2.310 -0.254 -1.514 C25 XJX 23 XJX C26 C26 C 0 1 Y N N 15.019 -4.810 5.112 0.984 -0.360 -1.130 C26 XJX 24 XJX C27 C27 C 0 1 N N N 14.667 -4.183 6.433 -0.067 -1.389 -1.460 C27 XJX 25 XJX C28 C28 C 0 1 Y N N 13.715 -4.685 10.039 -4.513 -1.879 0.614 C28 XJX 26 XJX O29 O29 O 0 1 N N N 13.937 -6.030 10.185 -4.243 -3.200 0.761 O29 XJX 27 XJX C30 C30 C 0 1 Y N N 12.626 -4.073 10.659 -5.623 -1.325 1.227 C30 XJX 28 XJX C31 C31 C 0 1 Y N N 12.417 -2.711 10.512 -5.895 0.028 1.080 C31 XJX 29 XJX O32 O32 O 0 1 N N N 11.320 -2.163 11.117 -6.981 0.568 1.687 O32 XJX 30 XJX H11C H11C H 0 0 N N N 13.442 -0.145 11.747 -4.422 4.185 0.582 H11C XJX 31 XJX H12C H12C H 0 0 N N N 14.879 0.162 10.714 -4.055 2.895 1.752 H12C XJX 32 XJX H13C H13C H 0 0 N N N 13.547 1.366 10.781 -3.293 2.881 0.144 H13C XJX 33 XJX H2 H2 H 0 1 N N N 12.020 -0.204 9.715 -6.274 2.541 0.704 H2 XJX 34 XJX H31C H31C H 0 0 N N N 13.059 -0.331 7.471 -4.663 2.376 -1.883 H31C XJX 35 XJX H32C H32C H 0 0 N N N 13.321 1.255 8.273 -6.401 2.031 -1.719 H32C XJX 36 XJX H33C H33C H 0 0 N N N 14.653 0.052 8.206 -5.792 3.681 -1.445 H33C XJX 37 XJX H5 H5 H 0 1 N N N 15.077 -1.972 8.553 -3.306 0.919 -0.899 H5 XJX 38 XJX H10A H10A H 0 0 N N N 17.767 -4.565 6.479 -1.657 1.039 -0.389 H10A XJX 39 XJX H27A H27A H 0 0 N N N 13.713 -4.572 6.818 0.252 -2.371 -1.113 H27A XJX 40 XJX H10B H10B H 0 0 N N N 17.163 -6.193 6.940 -1.168 0.072 1.029 H10B XJX 41 XJX H27B H27B H 0 0 N N N 14.610 -3.087 6.352 -0.232 -1.412 -2.537 H27B XJX 42 XJX H12 H12 H 0 1 N N N 17.771 -6.433 4.052 0.774 2.388 0.815 H12 XJX 43 XJX H13 H13 H 0 1 N N N 16.463 -6.491 1.970 3.130 2.573 0.130 H13 XJX 44 XJX H151 H151 H 0 0 N N N 14.216 -6.372 0.962 4.650 0.472 -2.471 H151 XJX 45 XJX H152 H152 H 0 0 N N N 12.917 -5.428 1.768 4.813 1.962 -1.512 H152 XJX 46 XJX H25 H25 H 0 1 N N N 13.303 -4.379 3.918 2.742 -0.997 -2.169 H25 XJX 47 XJX H181 H181 H 0 0 N N N 13.316 -2.833 1.862 6.748 -0.418 -1.981 H181 XJX 48 XJX H182 H182 H 0 0 N N N 15.064 -3.060 2.208 7.184 1.076 -1.118 H182 XJX 49 XJX H241 H241 H 0 0 N N N 16.405 -4.577 0.646 5.759 1.857 0.713 H241 XJX 50 XJX H242 H242 H 0 0 N N N 15.536 -5.353 -0.722 4.311 0.917 1.148 H242 XJX 51 XJX H191 H191 H 0 0 N N N 13.857 -1.683 -0.242 7.162 -1.738 0.066 H191 XJX 52 XJX H192 H192 H 0 0 N N N 14.683 -0.883 1.138 8.610 -0.798 -0.370 H192 XJX 53 XJX H221 H221 H 0 0 N N N 17.342 -1.022 -1.421 9.425 -0.805 1.900 H221 XJX 54 XJX H222 H222 H 0 0 N N N 15.616 -0.632 -1.726 8.356 -0.286 3.224 H222 XJX 55 XJX H223 H223 H 0 0 N N N 16.451 0.054 -0.292 8.038 -1.816 2.372 H223 XJX 56 XJX H231 H231 H 0 0 N N N 15.131 -3.149 -1.740 5.737 -0.957 1.896 H231 XJX 57 XJX H232 H232 H 0 0 N N N 16.887 -3.402 -1.460 6.173 0.538 2.760 H232 XJX 58 XJX H29 H29 H 0 1 N N N 13.253 -6.407 10.726 -3.680 -3.405 1.520 H29 XJX 59 XJX H30 H30 H 0 1 N N N 11.944 -4.662 11.255 -6.277 -1.945 1.822 H30 XJX 60 XJX H32 H32 H 0 1 N N N 10.860 -2.834 11.608 -7.784 0.547 1.149 H32 XJX 61 # # 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 XJX C1 C2 SING N N 1 XJX C2 C3 SING N N 2 XJX C2 C4 SING N N 3 XJX C4 C5 SING Y N 4 XJX C4 C31 DOUB Y N 5 XJX C5 C6 DOUB Y N 6 XJX C6 C7 SING N N 7 XJX C6 C28 SING Y N 8 XJX C7 O8 DOUB N N 9 XJX C7 N9 SING N N 10 XJX N9 C10 SING N N 11 XJX N9 C27 SING N N 12 XJX C10 C11 SING N N 13 XJX C11 C12 SING Y N 14 XJX C11 C26 DOUB Y N 15 XJX C12 C13 DOUB Y N 16 XJX C13 C14 SING Y N 17 XJX C14 C15 SING N N 18 XJX C14 C25 DOUB Y N 19 XJX C15 N16 SING N N 20 XJX N16 C18 SING N N 21 XJX N16 C24 SING N N 22 XJX C18 C19 SING N N 23 XJX C19 N20 SING N N 24 XJX N20 C22 SING N N 25 XJX N20 C23 SING N N 26 XJX C23 C24 SING N N 27 XJX C25 C26 SING Y N 28 XJX C26 C27 SING N N 29 XJX C28 O29 SING N N 30 XJX C28 C30 DOUB Y N 31 XJX C30 C31 SING Y N 32 XJX C31 O32 SING N N 33 XJX C1 H11C SING N N 34 XJX C1 H12C SING N N 35 XJX C1 H13C SING N N 36 XJX C2 H2 SING N N 37 XJX C3 H31C SING N N 38 XJX C3 H32C SING N N 39 XJX C3 H33C SING N N 40 XJX C5 H5 SING N N 41 XJX C10 H10A SING N N 42 XJX C10 H10B SING N N 43 XJX C27 H27A SING N N 44 XJX C27 H27B SING N N 45 XJX C12 H12 SING N N 46 XJX C13 H13 SING N N 47 XJX C15 H151 SING N N 48 XJX C15 H152 SING N N 49 XJX C25 H25 SING N N 50 XJX C18 H181 SING N N 51 XJX C18 H182 SING N N 52 XJX C24 H241 SING N N 53 XJX C24 H242 SING N N 54 XJX C19 H191 SING N N 55 XJX C19 H192 SING N N 56 XJX C22 H221 SING N N 57 XJX C22 H222 SING N N 58 XJX C22 H223 SING N N 59 XJX C23 H231 SING N N 60 XJX C23 H232 SING N N 61 XJX O29 H29 SING N N 62 XJX C30 H30 SING N N 63 XJX O32 H32 SING N N 64 # # 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 XJX SMILES ACDLabs 12.01 "O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccc(cc2C3)CN4CCN(CC4)C" XJX InChI InChI 1.03 "InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3" XJX InChIKey InChI 1.03 IFRGXKKQHBVPCQ-UHFFFAOYSA-N XJX SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2" XJX SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2" XJX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C" XJX SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(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 XJX "SYSTEMATIC NAME" ACDLabs 12.01 "[2,4-dihydroxy-5-(propan-2-yl)phenyl]{5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone" XJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XJX "Create component" 2010-07-06 EBI XJX "Modify aromatic_flag" 2011-06-04 RCSB XJX "Modify descriptor" 2011-06-04 RCSB XJX "Modify name" 2015-02-06 EBI XJX "Modify formula" 2015-02-06 EBI XJX "Modify synonyms" 2015-02-06 EBI XJX "Other modification" 2015-02-06 EBI XJX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XJX _pdbx_chem_comp_synonyms.name AT13387 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##