data_O1W # _chem_comp.id O1W _chem_comp.name "6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 479.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1W _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 6XUZ _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 O1W C6 C1 C 0 1 Y N N 5.905 9.307 20.694 -2.710 -1.248 -0.740 C6 O1W 1 O1W C8 C2 C 0 1 Y N N 5.834 11.646 21.310 -4.773 -0.179 -0.302 C8 O1W 2 O1W N12 N1 N 0 1 Y N N 6.414 12.776 20.945 -6.048 -0.511 -0.280 N12 O1W 3 O1W C15 C3 C 0 1 N N N 7.994 10.426 18.652 -4.716 -3.711 -1.208 C15 O1W 4 O1W C17 C4 C 0 1 Y N N 3.515 5.828 22.584 1.563 -0.070 -0.086 C17 O1W 5 O1W C21 C5 C 0 1 Y N N 2.882 4.823 23.300 2.845 -0.108 0.443 C21 O1W 6 O1W C22 C6 C 0 1 N N N 4.674 7.179 25.263 -0.844 -1.627 2.023 C22 O1W 7 O1W C24 C7 C 0 1 N N N 4.189 11.434 25.353 -3.718 4.098 -0.889 C24 O1W 8 O1W C28 C8 C 0 1 N N N 0.584 1.576 21.619 7.324 1.174 0.459 C28 O1W 9 O1W C1 C9 C 0 1 Y N N 2.635 3.628 22.620 3.926 0.013 -0.417 C1 O1W 10 O1W C14 C10 C 0 1 Y N N 7.237 11.179 19.681 -4.991 -2.282 -0.816 C14 O1W 11 O1W C16 C11 C 0 1 N N S 3.744 7.791 24.253 -0.059 -0.325 1.847 C16 O1W 12 O1W C18 C12 C 0 1 Y N N 3.933 5.669 21.262 1.409 0.097 -1.479 C18 O1W 13 O1W C19 C13 C 0 1 Y N N 3.642 4.433 20.714 2.552 0.212 -2.271 C19 O1W 14 O1W C2 C14 C 0 1 Y N N 5.012 8.996 21.670 -2.058 -0.080 -0.498 C2 O1W 15 O1W C23 C15 C 0 1 N N N 3.439 12.014 24.168 -3.952 3.463 0.483 C23 O1W 16 O1W C25 C16 C 0 1 N N N 2.762 13.314 24.537 -4.757 4.425 1.359 C25 O1W 17 O1W C27 C17 C 0 1 N N S 1.785 1.342 22.458 5.932 1.233 -0.176 C27 O1W 18 O1W C3 C18 C 0 1 Y N N 4.513 7.651 21.823 -0.585 -0.041 -0.614 C3 O1W 19 O1W C30 C19 C 0 1 N N N -0.360 2.900 23.314 7.358 -1.208 0.207 C30 O1W 20 O1W C31 C20 C 0 1 N N N 0.892 2.805 24.148 5.966 -1.173 -0.431 C31 O1W 21 O1W C33 C21 C 0 1 N N N 6.946 7.179 25.814 -0.649 -4.007 1.813 C33 O1W 22 O1W C34 C22 C 0 1 N N N 1.613 0.129 23.354 5.149 2.406 0.418 C34 O1W 23 O1W C35 C23 C 0 1 N N N 2.305 7.834 24.724 -0.919 0.854 2.306 C35 O1W 24 O1W C9 C24 C 0 1 Y N N 4.868 11.215 22.289 -4.031 1.052 -0.041 C9 O1W 25 O1W N10 N2 N 0 1 Y N N 4.419 9.987 22.465 -2.718 1.043 -0.156 N10 O1W 26 O1W N11 N3 N 0 1 N N N 4.374 12.237 23.060 -4.696 2.212 0.321 N11 O1W 27 O1W N13 N4 N 0 1 Y N N 7.324 12.461 19.933 -6.170 -1.753 -0.598 N13 O1W 28 O1W N20 N5 N 0 1 Y N N 3.006 3.439 21.343 3.749 0.164 -1.723 N20 O1W 29 O1W N26 N6 N 0 1 N N N 2.018 2.571 23.238 5.219 -0.023 0.099 N26 O1W 30 O1W N4 N7 N 0 1 Y N N 4.533 6.833 20.797 0.079 0.106 -1.734 N4 O1W 31 O1W N5 N8 N 0 1 Y N N 3.879 7.132 22.925 0.292 -0.154 0.435 N5 O1W 32 O1W N7 N9 N 0 1 Y N N 6.300 10.610 20.516 -4.071 -1.311 -0.645 N7 O1W 33 O1W O29 O1 O 0 1 N N N -0.544 1.747 22.481 8.023 0.032 -0.045 O29 O1W 34 O1W O32 O2 O 0 1 N N N 5.985 7.436 24.819 -0.009 -2.736 1.683 O32 O1W 35 O1W H36 H1 H 0 1 N N N 6.304 8.530 20.059 -2.149 -2.130 -1.013 H36 O1W 36 O1W H38 H2 H 0 1 N N N 8.661 11.113 18.111 -4.716 -3.796 -2.295 H38 O1W 37 O1W H39 H3 H 0 1 N N N 8.592 9.641 19.138 -3.743 -4.013 -0.821 H39 O1W 38 O1W H40 H4 H 0 1 N N N 7.290 9.965 17.944 -5.489 -4.357 -0.793 H40 O1W 39 O1W H43 H5 H 0 1 N N N 2.594 4.958 24.332 2.997 -0.229 1.505 H43 O1W 40 O1W H44 H6 H 0 1 N N N 4.513 7.635 26.251 -1.165 -1.720 3.061 H44 O1W 41 O1W H45 H7 H 0 1 N N N 4.502 6.094 25.327 -1.717 -1.616 1.372 H45 O1W 42 O1W H49 H8 H 0 1 N N N 3.489 11.266 26.184 -4.675 4.376 -1.329 H49 O1W 43 O1W H47 H9 H 0 1 N N N 4.649 10.478 25.063 -3.098 4.988 -0.776 H47 O1W 44 O1W H48 H10 H 0 1 N N N 4.973 12.137 25.670 -3.213 3.383 -1.539 H48 O1W 45 O1W H54 H11 H 0 1 N N N 0.727 2.481 21.010 7.877 2.079 0.209 H54 O1W 46 O1W H55 H12 H 0 1 N N N 0.419 0.712 20.958 7.227 1.093 1.541 H55 O1W 47 O1W H41 H13 H 0 1 N N N 4.062 8.836 24.124 0.851 -0.366 2.445 H41 O1W 48 O1W H42 H14 H 0 1 N N N 3.954 4.256 19.695 2.454 0.339 -3.339 H42 O1W 49 O1W H46 H15 H 0 1 N N N 2.670 11.294 23.854 -2.993 3.257 0.957 H46 O1W 50 O1W H52 H16 H 0 1 N N N 2.062 13.141 25.368 -5.717 4.632 0.885 H52 O1W 51 O1W H50 H17 H 0 1 N N N 3.521 14.048 24.844 -4.925 3.973 2.337 H50 O1W 52 O1W H51 H18 H 0 1 N N N 2.210 13.699 23.667 -4.204 5.356 1.480 H51 O1W 53 O1W H53 H19 H 0 1 N N N 2.649 1.167 21.800 6.028 1.368 -1.253 H53 O1W 54 O1W H56 H20 H 0 1 N N N -0.293 3.792 22.674 7.262 -1.358 1.282 H56 O1W 55 O1W H57 H21 H 0 1 N N N -1.227 2.994 23.985 7.935 -2.026 -0.225 H57 O1W 56 O1W H58 H22 H 0 1 N N N 0.806 1.970 24.859 6.063 -1.076 -1.512 H58 O1W 57 O1W H59 H23 H 0 1 N N N 1.046 3.744 24.701 5.434 -2.094 -0.194 H59 O1W 58 O1W H60 H24 H 0 1 N N N 7.950 7.394 25.419 0.050 -4.796 1.537 H60 O1W 59 O1W H61 H25 H 0 1 N N N 6.750 7.819 26.687 -0.967 -4.149 2.846 H61 O1W 60 O1W H62 H26 H 0 1 N N N 6.889 6.122 26.114 -1.519 -4.045 1.157 H62 O1W 61 O1W H64 H27 H 0 1 N N N 2.521 -0.012 23.959 5.678 3.336 0.215 H64 O1W 62 O1W H65 H28 H 0 1 N N N 0.750 0.283 24.018 4.157 2.446 -0.032 H65 O1W 63 O1W H63 H29 H 0 1 N N N 1.443 -0.764 22.734 5.053 2.270 1.496 H63 O1W 64 O1W H67 H30 H 0 1 N N N 2.255 8.328 25.706 -1.069 0.797 3.384 H67 O1W 65 O1W H68 H31 H 0 1 N N N 1.699 8.397 23.999 -0.415 1.789 2.058 H68 O1W 66 O1W H66 H32 H 0 1 N N N 1.916 6.808 24.809 -1.885 0.818 1.802 H66 O1W 67 O1W H37 H33 H 0 1 N N N 5.170 12.694 23.457 -5.655 2.195 0.467 H37 O1W 68 # # 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 O1W C15 C14 SING N N 1 O1W C14 N13 DOUB Y N 2 O1W C14 N7 SING Y N 3 O1W N13 N12 SING Y N 4 O1W N7 C6 SING Y N 5 O1W N7 C8 SING Y N 6 O1W C6 C2 DOUB Y N 7 O1W C19 C18 DOUB Y N 8 O1W C19 N20 SING Y N 9 O1W N4 C18 SING Y N 10 O1W N4 C3 DOUB Y N 11 O1W N12 C8 DOUB Y N 12 O1W C18 C17 SING Y N 13 O1W C8 C9 SING Y N 14 O1W N20 C1 DOUB Y N 15 O1W C28 C27 SING N N 16 O1W C28 O29 SING N N 17 O1W C2 C3 SING N N 18 O1W C2 N10 SING Y N 19 O1W C3 N5 SING Y N 20 O1W C9 N10 DOUB Y N 21 O1W C9 N11 SING N N 22 O1W C27 N26 SING N N 23 O1W C27 C34 SING N N 24 O1W O29 C30 SING N N 25 O1W C17 N5 SING Y N 26 O1W C17 C21 DOUB Y N 27 O1W C1 N26 SING N N 28 O1W C1 C21 SING Y N 29 O1W N5 C16 SING N N 30 O1W N11 C23 SING N N 31 O1W N26 C31 SING N N 32 O1W C30 C31 SING N N 33 O1W C23 C25 SING N N 34 O1W C23 C24 SING N N 35 O1W C16 C35 SING N N 36 O1W C16 C22 SING N N 37 O1W O32 C22 SING N N 38 O1W O32 C33 SING N N 39 O1W C6 H36 SING N N 40 O1W C15 H38 SING N N 41 O1W C15 H39 SING N N 42 O1W C15 H40 SING N N 43 O1W C21 H43 SING N N 44 O1W C22 H44 SING N N 45 O1W C22 H45 SING N N 46 O1W C24 H49 SING N N 47 O1W C24 H47 SING N N 48 O1W C24 H48 SING N N 49 O1W C28 H54 SING N N 50 O1W C28 H55 SING N N 51 O1W C16 H41 SING N N 52 O1W C19 H42 SING N N 53 O1W C23 H46 SING N N 54 O1W C25 H52 SING N N 55 O1W C25 H50 SING N N 56 O1W C25 H51 SING N N 57 O1W C27 H53 SING N N 58 O1W C30 H56 SING N N 59 O1W C30 H57 SING N N 60 O1W C31 H58 SING N N 61 O1W C31 H59 SING N N 62 O1W C33 H60 SING N N 63 O1W C33 H61 SING N N 64 O1W C33 H62 SING N N 65 O1W C34 H64 SING N N 66 O1W C34 H65 SING N N 67 O1W C34 H63 SING N N 68 O1W C35 H67 SING N N 69 O1W C35 H68 SING N N 70 O1W C35 H66 SING N N 71 O1W N11 H37 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 O1W InChI InChI 1.03 "InChI=1S/C24H33N9O2/c1-14(2)26-22-24-30-29-17(5)32(24)11-19(27-22)23-28-18-10-25-21(31-7-8-35-13-15(31)3)9-20(18)33(23)16(4)12-34-6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,26,27)/t15-,16-/m0/s1" O1W InChIKey InChI 1.03 JZCZJRBLMNHFSU-HOTGVXAUSA-N O1W SMILES_CANONICAL CACTVS 3.385 "COC[C@H](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[C@@H]5C" O1W SMILES CACTVS 3.385 "COC[CH](C)n1c2cc(ncc2nc1c3cn4c(C)nnc4c(NC(C)C)n3)N5CCOC[CH]5C" O1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)COC)N5CCOC[C@@H]5C" O1W SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)COC)N5CCOCC5C" # _pdbx_chem_comp_identifier.comp_id O1W _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 "6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O1W "Create component" 2020-01-21 PDBE O1W "Initial release" 2020-07-08 RCSB ##