data_EO5 # _chem_comp.id EO5 _chem_comp.name ;~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 N8 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LASW1976 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-03 _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 570.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EO5 _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 6G6W _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 EO5 C1 C1 C 0 1 N N N 35.426 10.489 28.443 6.593 0.159 -1.358 C1 EO5 1 EO5 C6 C2 C 0 1 Y N N 33.874 10.743 31.119 3.793 -0.072 0.212 C6 EO5 2 EO5 C7 C3 C 0 1 Y N N 34.158 12.051 31.371 3.263 -1.354 0.210 C7 EO5 3 EO5 C8 C4 C 0 1 Y N N 33.168 12.950 31.642 2.060 -1.607 -0.446 C8 EO5 4 EO5 C12 C5 C 0 1 Y N N 32.556 10.282 31.110 3.127 0.957 -0.441 C12 EO5 5 EO5 C16 C6 C 0 1 Y N N 34.694 16.269 32.400 0.063 -4.759 -0.195 C16 EO5 6 EO5 C18 C7 C 0 1 Y N N 36.712 16.542 33.455 -2.085 -4.705 0.631 C18 EO5 7 EO5 C24 C8 C 0 1 N N N 37.177 11.017 34.288 -1.949 -0.697 2.863 C24 EO5 8 EO5 C30 C9 C 0 1 Y N N 41.168 12.148 29.780 -1.874 4.739 -0.177 C30 EO5 9 EO5 C31 C10 C 0 1 N N N 42.626 12.463 29.552 -2.731 5.687 -0.976 C31 EO5 10 EO5 C32 C11 C 0 1 Y N N 40.449 12.347 30.933 -2.133 3.409 0.072 C32 EO5 11 EO5 C33 C12 C 0 1 N N N 40.781 12.896 32.248 -3.220 2.504 -0.301 C33 EO5 12 EO5 C36 C13 C 0 1 Y N N 40.117 13.493 34.427 -4.181 0.328 -0.212 C36 EO5 13 EO5 C37 C14 C 0 1 Y N N 40.651 12.660 35.413 -3.940 -0.696 -1.118 C37 EO5 14 EO5 C38 C15 C 0 1 Y N N 40.967 13.196 36.646 -4.952 -1.573 -1.453 C38 EO5 15 EO5 C39 C16 C 0 1 Y N N 40.754 14.551 36.893 -6.206 -1.433 -0.887 C39 EO5 16 EO5 C40 C17 C 0 1 Y N N 40.225 15.380 35.912 -6.450 -0.414 0.015 C40 EO5 17 EO5 S2 S1 S 0 1 N N N 35.470 9.173 29.677 6.169 1.093 0.138 S2 EO5 18 EO5 O3 O1 O 0 1 N N N 34.398 8.233 29.610 7.252 1.079 1.058 O3 EO5 19 EO5 O4 O2 O 0 1 N N N 36.801 8.811 30.002 5.512 2.307 -0.201 O4 EO5 20 EO5 N5 N1 N 0 1 N N N 35.045 10.018 30.977 4.996 0.185 0.874 N5 EO5 21 EO5 C9 C18 C 0 1 Y N N 31.841 12.528 31.617 1.394 -0.571 -1.099 C9 EO5 22 EO5 C10 C19 C 0 1 Y N N 31.525 11.201 31.365 1.929 0.707 -1.095 C10 EO5 23 EO5 O11 O3 O 0 1 N N N 30.199 10.840 31.364 1.280 1.717 -1.731 O11 EO5 24 EO5 C13 C20 C 0 1 Y N N 33.581 14.347 31.865 1.490 -2.975 -0.450 C13 EO5 25 EO5 C14 C21 C 0 1 Y N N 32.870 15.412 31.444 2.108 -4.110 -0.859 C14 EO5 26 EO5 N15 N2 N 0 1 Y N N 33.531 16.554 31.760 1.261 -5.174 -0.711 N15 EO5 27 EO5 N17 N3 N 0 1 Y N N 35.650 17.057 32.884 -1.069 -5.379 0.136 N17 EO5 28 EO5 N19 N4 N 0 1 Y N N 36.862 15.241 33.599 -2.046 -3.399 0.826 N19 EO5 29 EO5 C20 C22 C 0 1 Y N N 35.968 14.366 33.153 -0.960 -2.693 0.527 C20 EO5 30 EO5 N21 N5 N 0 1 N N N 36.185 13.023 33.393 -0.923 -1.326 0.734 N21 EO5 31 EO5 C22 C23 C 0 1 N N S 37.427 12.487 33.923 -2.071 -0.645 1.339 C22 EO5 32 EO5 C25 C24 C 0 1 N N N 38.513 12.508 32.892 -2.099 0.792 0.886 C25 EO5 33 EO5 N26 N6 N 0 1 N N N 38.200 12.015 31.735 -1.127 1.569 1.229 N26 EO5 34 EO5 N27 N7 N 0 1 Y N N 39.146 11.932 30.707 -1.096 2.913 0.839 N27 EO5 35 EO5 C28 C25 C 0 1 Y N N 39.066 11.464 29.452 -0.217 3.910 1.059 C28 EO5 36 EO5 C29 C26 C 0 1 Y N N 40.279 11.588 28.861 -0.660 5.038 0.447 C29 EO5 37 EO5 O34 O4 O 0 1 N N N 41.912 13.285 32.488 -4.155 2.894 -0.976 O34 EO5 38 EO5 N35 N8 N 0 1 N N N 39.790 12.966 33.177 -3.159 1.223 0.125 N35 EO5 39 EO5 C41 C27 C 0 1 Y N N 39.908 14.850 34.675 -5.442 0.467 0.355 C41 EO5 40 EO5 C42 C28 C 0 1 Y N N 34.805 14.870 32.513 0.148 -3.369 -0.003 C42 EO5 41 EO5 H1 H1 H 0 1 N N N 36.292 11.153 28.583 7.304 0.731 -1.955 H1 EO5 42 EO5 H2 H2 H 0 1 N N N 35.462 10.048 27.436 7.039 -0.795 -1.077 H2 EO5 43 EO5 H3 H3 H 0 1 N N N 34.498 11.068 28.557 5.690 -0.020 -1.942 H3 EO5 44 EO5 H4 H4 H 0 1 N N N 35.186 12.383 31.356 3.781 -2.154 0.717 H4 EO5 45 EO5 H5 H5 H 0 1 N N N 32.335 9.244 30.912 3.541 1.955 -0.438 H5 EO5 46 EO5 H6 H6 H 0 1 N N N 37.486 17.203 33.817 -2.987 -5.241 0.887 H6 EO5 47 EO5 H7 H7 H 0 1 N N N 36.382 10.957 35.046 -2.754 -0.115 3.312 H7 EO5 48 EO5 H8 H8 H 0 1 N N N 36.868 10.463 33.389 -2.019 -1.732 3.198 H8 EO5 49 EO5 H9 H9 H 0 1 N N N 38.101 10.577 34.690 -0.988 -0.282 3.165 H9 EO5 50 EO5 H10 H10 H 0 1 N N N 42.724 13.490 29.170 -3.447 6.175 -0.314 H10 EO5 51 EO5 H11 H11 H 0 1 N N N 43.174 12.372 30.502 -2.099 6.440 -1.446 H11 EO5 52 EO5 H12 H12 H 0 1 N N N 43.043 11.757 28.819 -3.268 5.131 -1.745 H12 EO5 53 EO5 H13 H13 H 0 1 N N N 40.815 11.611 35.214 -2.961 -0.806 -1.561 H13 EO5 54 EO5 H14 H14 H 0 1 N N N 41.379 12.565 37.419 -4.765 -2.369 -2.158 H14 EO5 55 EO5 H15 H15 H 0 1 N N N 41.004 14.962 37.860 -6.996 -2.120 -1.151 H15 EO5 56 EO5 H16 H16 H 0 1 N N N 40.063 16.429 36.114 -7.431 -0.306 0.455 H16 EO5 57 EO5 H17 H17 H 0 1 N N N 35.041 9.360 31.730 5.144 -0.168 1.765 H17 EO5 58 EO5 H18 H18 H 0 1 N N N 31.050 13.241 31.796 0.462 -0.765 -1.609 H18 EO5 59 EO5 H19 H19 H 0 1 N N N 29.663 11.600 31.557 1.478 1.778 -2.676 H19 EO5 60 EO5 H20 H20 H 0 1 N N N 31.920 15.364 30.933 3.115 -4.166 -1.245 H20 EO5 61 EO5 H21 H21 H 0 1 N N N 33.207 17.477 31.551 1.478 -6.091 -0.940 H21 EO5 62 EO5 H22 H22 H 0 1 N N N 35.472 12.743 34.036 -0.138 -0.817 0.478 H22 EO5 63 EO5 H23 H23 H 0 1 N N N 37.743 13.043 34.818 -2.991 -1.141 1.031 H23 EO5 64 EO5 H24 H24 H 0 1 N N N 38.180 11.055 28.989 0.697 3.824 1.629 H24 EO5 65 EO5 H25 H25 H 0 1 N N N 40.518 11.301 27.848 -0.165 5.998 0.447 H25 EO5 66 EO5 H26 H26 H 0 1 N N N 39.500 15.485 33.903 -5.633 1.262 1.060 H26 EO5 67 # # 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 EO5 C1 S2 SING N N 1 EO5 C29 C28 DOUB Y N 2 EO5 C29 C30 SING Y N 3 EO5 C28 N27 SING Y N 4 EO5 C31 C30 SING N N 5 EO5 O3 S2 DOUB N N 6 EO5 S2 O4 DOUB N N 7 EO5 S2 N5 SING N N 8 EO5 C30 C32 DOUB Y N 9 EO5 N27 C32 SING Y N 10 EO5 N27 N26 SING N N 11 EO5 C32 C33 SING N N 12 EO5 N5 C6 SING N N 13 EO5 C12 C6 DOUB Y N 14 EO5 C12 C10 SING Y N 15 EO5 C6 C7 SING Y N 16 EO5 O11 C10 SING N N 17 EO5 C10 C9 DOUB Y N 18 EO5 C7 C8 DOUB Y N 19 EO5 C14 N15 SING Y N 20 EO5 C14 C13 DOUB Y N 21 EO5 C9 C8 SING Y N 22 EO5 C8 C13 SING N N 23 EO5 N26 C25 DOUB N N 24 EO5 N15 C16 SING Y N 25 EO5 C13 C42 SING Y N 26 EO5 C33 O34 DOUB N N 27 EO5 C33 N35 SING N N 28 EO5 C16 C42 DOUB Y N 29 EO5 C16 N17 SING Y N 30 EO5 C42 C20 SING Y N 31 EO5 N17 C18 DOUB Y N 32 EO5 C25 N35 SING N N 33 EO5 C25 C22 SING N N 34 EO5 C20 N21 SING N N 35 EO5 C20 N19 DOUB Y N 36 EO5 N35 C36 SING N N 37 EO5 N21 C22 SING N N 38 EO5 C18 N19 SING Y N 39 EO5 C22 C24 SING N N 40 EO5 C36 C41 DOUB Y N 41 EO5 C36 C37 SING Y N 42 EO5 C41 C40 SING Y N 43 EO5 C37 C38 DOUB Y N 44 EO5 C40 C39 DOUB Y N 45 EO5 C38 C39 SING Y N 46 EO5 C1 H1 SING N N 47 EO5 C1 H2 SING N N 48 EO5 C1 H3 SING N N 49 EO5 C7 H4 SING N N 50 EO5 C12 H5 SING N N 51 EO5 C18 H6 SING N N 52 EO5 C24 H7 SING N N 53 EO5 C24 H8 SING N N 54 EO5 C24 H9 SING N N 55 EO5 C31 H10 SING N N 56 EO5 C31 H11 SING N N 57 EO5 C31 H12 SING N N 58 EO5 C37 H13 SING N N 59 EO5 C38 H14 SING N N 60 EO5 C39 H15 SING N N 61 EO5 C40 H16 SING N N 62 EO5 N5 H17 SING N N 63 EO5 C9 H18 SING N N 64 EO5 O11 H19 SING N N 65 EO5 C14 H20 SING N N 66 EO5 N15 H21 SING N N 67 EO5 N21 H22 SING N N 68 EO5 C22 H23 SING N N 69 EO5 C28 H24 SING N N 70 EO5 C29 H25 SING N N 71 EO5 C41 H26 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 EO5 InChI InChI 1.03 "InChI=1S/C28H26N8O4S/c1-16-9-10-35-24(16)28(38)36(20-7-5-4-6-8-20)27(33-35)17(2)32-26-23-22(14-29-25(23)30-15-31-26)18-11-19(13-21(37)12-18)34-41(3,39)40/h4-15,17,34,37H,1-3H3,(H2,29,30,31,32)/t17-/m0/s1" EO5 InChIKey InChI 1.03 AYLIBFXIKSYUIG-KRWDZBQOSA-N EO5 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6" EO5 SMILES CACTVS 3.385 "C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6" EO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6" EO5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6" # _pdbx_chem_comp_identifier.comp_id EO5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EO5 "Create component" 2018-04-03 EBI EO5 "Initial release" 2018-11-07 RCSB EO5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EO5 _pdbx_chem_comp_synonyms.name LASW1976 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##