data_Q58 # _chem_comp.id Q58 _chem_comp.name DesF-3R/4076 _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 490.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q58 _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 6Z1Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q58 C15 C1 C 0 1 N N N 43.371 14.487 -12.506 -5.453 0.744 -0.255 C15 Q58 1 Q58 C13 C2 C 0 1 Y N N 41.383 13.990 -14.013 -3.257 -0.362 0.131 C13 Q58 2 Q58 C14 C3 C 0 1 Y N N 40.880 13.487 -15.197 -1.880 -0.335 0.133 C14 Q58 3 Q58 N5 N1 N 0 1 N N N 33.541 12.493 -14.389 8.508 -1.257 0.111 N5 Q58 4 Q58 C16 C4 C 0 1 N N N 43.243 14.612 -10.055 -7.571 -0.409 0.093 C16 Q58 5 Q58 C17 C5 C 0 1 N N N 42.719 15.990 -9.686 -8.054 -1.852 -0.087 C17 Q58 6 Q58 C12 C6 C 0 1 Y N N 42.753 13.977 -13.767 -3.978 0.774 -0.246 C12 Q58 7 Q58 N4 N2 N 0 1 Y N N 34.391 11.330 -16.372 6.464 -2.552 -0.308 N4 Q58 8 Q58 C10 C7 C 0 1 Y N N 43.144 12.960 -15.905 -1.919 1.959 -0.617 C10 Q58 9 Q58 C9 C8 C 0 1 Y N N 41.764 12.967 -16.147 -1.204 0.821 -0.239 C9 Q58 10 Q58 O O1 O 0 1 N N N 42.555 15.326 -7.373 -10.011 -1.337 1.233 O Q58 11 Q58 N3 N3 N 0 1 N N N 42.726 14.221 -11.365 -6.107 -0.380 0.101 N3 Q58 12 Q58 N2 N4 N 0 1 N N N 41.390 12.434 -17.401 0.190 0.842 -0.240 N2 Q58 13 Q58 N1 N5 N 0 1 Y N N 39.106 11.989 -17.103 2.219 -0.316 -0.268 N1 Q58 14 Q58 C11 C9 C 0 1 Y N N 43.627 13.466 -14.721 -3.299 1.939 -0.616 C11 Q58 15 Q58 C5 C10 C 0 1 Y N N 37.977 11.448 -17.586 2.931 -1.433 -0.404 C5 Q58 16 Q58 C C11 C 0 1 N N N 36.033 12.726 -12.416 7.404 1.934 -0.687 C Q58 17 Q58 C1 C12 C 0 1 N N R 35.505 13.490 -13.631 7.450 0.861 0.404 C1 Q58 18 Q58 C2 C13 C 0 1 Y N N 35.695 12.655 -14.878 6.451 -0.236 0.119 C2 Q58 19 Q58 C3 C14 C 0 1 Y N N 36.839 12.439 -15.609 5.077 -0.207 0.003 C3 Q58 20 Q58 C4 C15 C 0 1 Y N N 36.768 11.617 -16.737 4.406 -1.406 -0.269 C4 Q58 21 Q58 N N6 N 0 1 Y N N 40.245 11.456 -19.127 0.244 -1.459 -0.645 N Q58 22 Q58 C8 C16 C 0 1 Y N N 40.204 11.946 -17.868 0.901 -0.338 -0.388 C8 Q58 23 Q58 C7 C17 C 0 1 Y N N 39.095 10.976 -19.599 0.886 -2.607 -0.793 C7 Q58 24 Q58 C6 C18 C 0 1 Y N N 37.917 10.968 -18.883 2.264 -2.632 -0.676 C6 Q58 25 Q58 C21 C19 C 0 1 N N N 45.345 12.442 -16.705 -2.050 4.221 -1.339 C21 Q58 26 Q58 O2 O2 O 0 1 N N N 43.933 12.431 -16.886 -1.255 3.091 -0.975 O2 Q58 27 Q58 O1 O3 O 0 1 N N N 44.448 15.077 -12.529 -6.079 1.735 -0.578 O1 Q58 28 Q58 C20 C20 C 0 1 N N N 42.883 13.569 -9.008 -8.102 0.133 1.423 C20 Q58 29 Q58 C19 C21 C 0 1 N N N 43.181 14.068 -7.615 -9.630 0.025 1.436 C19 Q58 30 Q58 C18 C22 C 0 1 N N N 43.058 16.325 -8.255 -9.582 -1.883 -0.016 C18 Q58 31 Q58 C22 C23 C 0 1 Y N N 35.503 11.102 -17.101 5.155 -2.570 -0.427 C22 Q58 32 Q58 C23 C24 C 0 1 Y N N 34.513 12.114 -15.289 7.140 -1.433 -0.041 C23 Q58 33 Q58 C25 C25 C 0 1 N N N 36.246 14.806 -13.811 7.178 1.483 1.775 C25 Q58 34 Q58 O3 O4 O 0 1 N N N 35.948 15.731 -12.773 8.183 2.457 2.065 O3 Q58 35 Q58 C24 C26 C 0 1 N N N 33.977 13.637 -13.587 8.812 0.147 0.398 C24 Q58 36 Q58 H8 H1 H 0 1 N N N 40.709 14.396 -13.273 -3.780 -1.263 0.417 H8 Q58 37 Q58 H9 H2 H 0 1 N N N 39.817 13.495 -15.387 -1.324 -1.214 0.425 H9 Q58 38 Q58 H24 H3 H 0 1 N N N 32.713 12.743 -14.890 9.169 -1.964 0.042 H24 Q58 39 Q58 H11 H4 H 0 1 N N N 44.340 14.670 -10.112 -7.945 0.205 -0.726 H11 Q58 40 Q58 H13 H5 H 0 1 N N N 43.175 16.739 -10.350 -7.726 -2.227 -1.056 H13 Q58 41 Q58 H12 H6 H 0 1 N N N 41.626 16.006 -9.811 -7.639 -2.476 0.705 H12 Q58 42 Q58 H10 H7 H 0 1 N N N 41.854 13.734 -11.410 -5.607 -1.169 0.363 H10 Q58 43 Q58 H6 H8 H 0 1 N N N 42.132 12.410 -18.071 0.663 1.683 -0.137 H6 Q58 44 Q58 H7 H9 H 0 1 N N N 44.690 13.467 -14.531 -3.853 2.819 -0.908 H7 Q58 45 Q58 H H10 H 0 1 N N N 35.894 13.335 -11.511 7.581 1.472 -1.658 H Q58 46 Q58 H2 H11 H 0 1 N N N 35.482 11.780 -12.310 6.424 2.411 -0.685 H2 Q58 47 Q58 H1 H12 H 0 1 N N N 37.103 12.513 -12.554 8.173 2.681 -0.494 H1 Q58 48 Q58 H3 H13 H 0 1 N N N 37.774 12.895 -15.318 4.532 0.717 0.120 H3 Q58 49 Q58 H5 H14 H 0 1 N N N 39.085 10.570 -20.600 0.340 -3.515 -1.002 H5 Q58 50 Q58 H4 H15 H 0 1 N N N 36.994 10.606 -19.312 2.813 -3.555 -0.791 H4 Q58 51 Q58 H20 H16 H 0 1 N N N 45.831 11.983 -17.579 -2.676 3.965 -2.194 H20 Q58 52 Q58 H22 H17 H 0 1 N N N 45.692 13.480 -16.596 -2.683 4.506 -0.498 H22 Q58 53 Q58 H21 H18 H 0 1 N N N 45.603 11.872 -15.800 -1.398 5.054 -1.602 H21 Q58 54 Q58 H19 H19 H 0 1 N N N 41.810 13.339 -9.085 -7.689 -0.451 2.246 H19 Q58 55 Q58 H18 H20 H 0 1 N N N 43.468 12.656 -9.195 -7.810 1.177 1.534 H18 Q58 56 Q58 H16 H21 H 0 1 N N N 42.808 13.335 -6.884 -10.044 0.641 0.638 H16 Q58 57 Q58 H17 H22 H 0 1 N N N 44.269 14.181 -7.499 -10.010 0.370 2.398 H17 Q58 58 Q58 H15 H23 H 0 1 N N N 44.151 16.385 -8.147 -9.997 -1.292 -0.832 H15 Q58 59 Q58 H14 H24 H 0 1 N N N 42.610 17.295 -7.995 -9.929 -2.913 -0.100 H14 Q58 60 Q58 H23 H25 H 0 1 N N N 35.424 10.503 -17.996 4.654 -3.500 -0.650 H23 Q58 61 Q58 H27 H26 H 0 1 N N N 37.328 14.607 -13.810 6.199 1.962 1.769 H27 Q58 62 Q58 H28 H27 H 0 1 N N N 35.955 15.248 -14.775 7.197 0.704 2.537 H28 Q58 63 Q58 H29 H28 H 0 1 N N N 36.428 16.538 -12.920 8.073 2.892 2.921 H29 Q58 64 Q58 H26 H29 H 0 1 N N N 33.653 14.587 -14.036 9.292 0.239 1.372 H26 Q58 65 Q58 H25 H30 H 0 1 N N N 33.598 13.571 -12.556 9.453 0.562 -0.380 H25 Q58 66 # # 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 Q58 C7 N DOUB Y N 1 Q58 C7 C6 SING Y N 2 Q58 N C8 SING Y N 3 Q58 C6 C5 DOUB Y N 4 Q58 C8 N2 SING N N 5 Q58 C8 N1 DOUB Y N 6 Q58 C5 N1 SING Y N 7 Q58 C5 C4 SING N N 8 Q58 N2 C9 SING N N 9 Q58 C22 C4 DOUB Y N 10 Q58 C22 N4 SING Y N 11 Q58 O2 C21 SING N N 12 Q58 O2 C10 SING N N 13 Q58 C4 C3 SING Y N 14 Q58 N4 C23 DOUB Y N 15 Q58 C9 C10 DOUB Y N 16 Q58 C9 C14 SING Y N 17 Q58 C10 C11 SING Y N 18 Q58 C3 C2 DOUB Y N 19 Q58 C23 C2 SING Y N 20 Q58 C23 N5 SING N N 21 Q58 C14 C13 DOUB Y N 22 Q58 C2 C1 SING N N 23 Q58 C11 C12 DOUB Y N 24 Q58 N5 C24 SING N N 25 Q58 C13 C12 SING Y N 26 Q58 C25 C1 SING N N 27 Q58 C25 O3 SING N N 28 Q58 C12 C15 SING N N 29 Q58 C1 C24 SING N N 30 Q58 C1 C SING N N 31 Q58 O1 C15 DOUB N N 32 Q58 C15 N3 SING N N 33 Q58 N3 C16 SING N N 34 Q58 C16 C17 SING N N 35 Q58 C16 C20 SING N N 36 Q58 C17 C18 SING N N 37 Q58 C20 C19 SING N N 38 Q58 C18 O SING N N 39 Q58 C19 O SING N N 40 Q58 C13 H8 SING N N 41 Q58 C14 H9 SING N N 42 Q58 N5 H24 SING N N 43 Q58 C16 H11 SING N N 44 Q58 C17 H13 SING N N 45 Q58 C17 H12 SING N N 46 Q58 N3 H10 SING N N 47 Q58 N2 H6 SING N N 48 Q58 C11 H7 SING N N 49 Q58 C H SING N N 50 Q58 C H2 SING N N 51 Q58 C H1 SING N N 52 Q58 C3 H3 SING N N 53 Q58 C7 H5 SING N N 54 Q58 C6 H4 SING N N 55 Q58 C21 H20 SING N N 56 Q58 C21 H22 SING N N 57 Q58 C21 H21 SING N N 58 Q58 C20 H19 SING N N 59 Q58 C20 H18 SING N N 60 Q58 C19 H16 SING N N 61 Q58 C19 H17 SING N N 62 Q58 C18 H15 SING N N 63 Q58 C18 H14 SING N N 64 Q58 C22 H23 SING N N 65 Q58 C25 H27 SING N N 66 Q58 C25 H28 SING N N 67 Q58 O3 H29 SING N N 68 Q58 C24 H26 SING N N 69 Q58 C24 H25 SING N N 70 # # 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 Q58 InChI InChI 1.03 "InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1" Q58 InChIKey InChI 1.03 SSABYHFPMHHFLH-AREMUKBSSA-N Q58 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5" Q58 SMILES CACTVS 3.385 "COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5" Q58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO" Q58 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO" # _pdbx_chem_comp_identifier.comp_id Q58 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q58 "Create component" 2020-05-17 PDBE Q58 "Initial release" 2020-07-08 RCSB Q58 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Q58 _pdbx_chem_comp_synonyms.name "4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##