data_O2B # _chem_comp.id O2B _chem_comp.name "3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{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 "C28 H33 N9 O" _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 511.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2B _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 6XV3 _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 O2B N3 N1 N 0 1 Y N N -2.668 -15.736 49.303 -0.142 0.104 -0.144 N3 O2B 1 O2B C4 C1 C 0 1 Y N N -2.372 -14.897 48.246 1.099 0.699 -0.109 C4 O2B 2 O2B C5 C2 C 0 1 Y N N -2.990 -15.458 47.110 0.871 2.083 0.037 C5 O2B 3 O2B C6 C3 C 0 1 Y N N -2.881 -14.762 45.898 1.969 2.942 0.097 C6 O2B 4 O2B C8 C4 C 0 1 Y N N -1.448 -13.204 46.869 3.441 1.165 -0.108 C8 O2B 5 O2B C10 C5 C 0 1 N N S -2.454 -15.398 50.733 -0.415 -1.328 -0.285 C10 O2B 6 O2B C13 C6 C 0 1 Y N N -5.703 -13.476 51.238 2.831 -3.026 -1.197 C13 O2B 7 O2B C15 C7 C 0 1 Y N N -3.898 -12.083 52.049 2.479 -3.275 1.158 C15 O2B 8 O2B C21 C8 C 0 1 N N N 1.685 -11.348 46.835 6.886 0.788 -1.391 C21 O2B 9 O2B C22 C9 C 0 1 N N N 0.505 -11.923 47.581 5.462 1.345 -1.312 C22 O2B 10 O2B C24 C10 C 0 1 N N N -2.155 -10.601 45.488 4.737 0.294 2.232 C24 O2B 11 O2B C26 C11 C 0 1 Y N N -4.971 -18.674 48.876 -3.355 1.988 0.009 C26 O2B 12 O2B C1 C12 C 0 1 Y N N -3.483 -16.728 48.765 -1.074 1.103 -0.017 C1 O2B 13 O2B N2 N2 N 0 1 Y N N -3.686 -16.597 47.476 -0.472 2.263 0.083 N2 O2B 14 O2B N7 N3 N 0 1 Y N N -2.098 -13.688 45.778 3.193 2.463 0.024 N7 O2B 15 O2B C9 C13 C 0 1 Y N N -1.603 -13.740 48.163 2.408 0.243 -0.183 C9 O2B 16 O2B C11 C14 C 0 1 Y N N -3.406 -14.272 51.118 0.874 -2.099 -0.174 C11 O2B 17 O2B C12 C15 C 0 1 Y N N -4.778 -14.459 50.894 1.645 -2.324 -1.300 C12 O2B 18 O2B C14 C16 C 0 1 Y N N -5.262 -12.282 51.821 3.247 -3.503 0.032 C14 O2B 19 O2B C16 C17 C 0 1 Y N N -2.977 -13.077 51.701 1.296 -2.567 1.057 C16 O2B 20 O2B N17 N4 N 0 1 N N N -0.610 -12.120 46.673 4.760 0.724 -0.180 N17 O2B 21 O2B C18 C18 C 0 1 N N S -0.781 -11.261 45.493 5.472 0.982 1.080 C18 O2B 22 O2B C19 C19 C 0 1 N N N 0.305 -10.147 45.351 6.896 0.429 0.978 C19 O2B 23 O2B O20 O1 O 0 1 N N N 1.323 -10.084 46.330 7.552 1.020 -0.147 O20 O2B 24 O2B C23 C20 C 0 1 N N N -0.982 -15.182 51.053 -1.053 -1.594 -1.650 C23 O2B 25 O2B C25 C21 C 0 1 Y N N -4.179 -19.019 51.511 -4.325 -0.579 0.023 C25 O2B 26 O2B C27 C22 C 0 1 Y N N -4.063 -17.873 49.496 -2.538 0.901 0.001 C27 O2B 27 O2B N28 N5 N 0 1 Y N N -3.678 -18.039 50.800 -3.026 -0.354 0.008 N28 O2B 28 O2B N29 N6 N 0 1 N N N -3.832 -19.193 52.804 -4.814 -1.874 0.030 N29 O2B 29 O2B N30 N7 N 0 1 Y N N -5.487 -19.715 49.620 -4.712 1.830 0.026 N30 O2B 30 O2B C31 C23 C 0 1 Y N N -5.140 -19.933 50.927 -5.240 0.560 0.033 C31 O2B 31 O2B N32 N8 N 0 1 Y N N -5.782 -20.983 51.396 -6.551 0.691 0.047 N32 O2B 32 O2B N33 N9 N 0 1 Y N N -6.580 -21.440 50.388 -6.854 1.942 0.050 N33 O2B 33 O2B C34 C24 C 0 1 Y N N -6.387 -20.696 49.315 -5.766 2.672 0.037 C34 O2B 34 O2B C35 C25 C 0 1 N N N -6.994 -20.870 47.966 -5.703 4.177 0.035 C35 O2B 35 O2B C36 C26 C 0 1 N N N -3.049 -18.194 53.541 -3.885 -3.007 0.060 C36 O2B 36 O2B C37 C27 C 0 1 N N N -3.914 -17.016 54.002 -3.481 -3.298 1.507 C37 O2B 37 O2B C38 C28 C 0 1 N N N -2.328 -18.878 54.700 -4.567 -4.241 -0.537 C38 O2B 38 O2B H39 H1 H 0 1 N N N -3.444 -15.103 45.042 1.814 4.005 0.204 H39 O2B 39 O2B H41 H2 H 0 1 N N N -2.769 -16.277 51.314 -1.098 -1.646 0.503 H41 O2B 40 O2B H43 H3 H 0 1 N N N -6.756 -13.634 51.056 3.431 -3.205 -2.077 H43 O2B 41 O2B H45 H4 H 0 1 N N N -3.554 -11.161 52.494 2.805 -3.648 2.118 H45 O2B 42 O2B H50 H5 H 0 1 N N N 1.959 -12.015 46.004 6.847 -0.283 -1.588 H50 O2B 43 O2B H51 H6 H 0 1 N N N 2.540 -11.243 47.518 7.428 1.287 -2.194 H51 O2B 44 O2B H52 H7 H 0 1 N N N 0.206 -11.228 48.380 5.501 2.425 -1.168 H52 O2B 45 O2B H53 H8 H 0 1 N N N 0.790 -12.889 48.023 4.932 1.120 -2.238 H53 O2B 46 O2B H57 H9 H 0 1 N N N -2.933 -11.372 45.587 4.733 -0.784 2.068 H57 O2B 47 O2B H58 H10 H 0 1 N N N -2.227 -9.897 46.330 5.245 0.516 3.171 H58 O2B 48 O2B H59 H11 H 0 1 N N N -2.297 -10.057 44.543 3.711 0.658 2.279 H59 O2B 49 O2B H60 H12 H 0 1 N N N -5.273 -18.504 47.853 -2.930 2.980 0.008 H60 O2B 50 O2B H40 H13 H 0 1 N N N -1.155 -13.283 49.033 2.618 -0.811 -0.290 H40 O2B 51 O2B H42 H14 H 0 1 N N N -5.123 -15.380 50.448 1.319 -1.951 -2.260 H42 O2B 52 O2B H44 H15 H 0 1 N N N -5.974 -11.517 52.094 4.172 -4.056 0.112 H44 O2B 53 O2B H46 H16 H 0 1 N N N -1.925 -12.919 51.885 0.701 -2.380 1.938 H46 O2B 54 O2B H47 H17 H 0 1 N N N -0.714 -11.893 44.595 5.510 2.056 1.263 H47 O2B 55 O2B H48 H18 H 0 1 N N N 0.796 -10.291 44.377 7.445 0.668 1.888 H48 O2B 56 O2B H49 H19 H 0 1 N N N -0.217 -9.179 45.359 6.857 -0.653 0.849 H49 O2B 57 O2B H55 H20 H 0 1 N N N -0.870 -14.935 52.119 -0.398 -1.218 -2.436 H55 O2B 58 O2B H56 H21 H 0 1 N N N -0.420 -16.100 50.829 -1.198 -2.666 -1.781 H56 O2B 59 O2B H54 H22 H 0 1 N N N -0.592 -14.355 50.442 -2.016 -1.087 -1.707 H54 O2B 60 O2B H61 H23 H 0 1 N N N -4.687 -19.307 53.310 -5.771 -2.032 0.016 H61 O2B 61 O2B H63 H24 H 0 1 N N N -7.661 -21.745 47.974 -5.699 4.540 -0.993 H63 O2B 62 O2B H64 H25 H 0 1 N N N -7.571 -19.971 47.705 -6.571 4.578 0.558 H64 O2B 63 O2B H62 H26 H 0 1 N N N -6.198 -21.023 47.223 -4.793 4.504 0.539 H62 O2B 64 O2B H65 H27 H 0 1 N N N -2.280 -17.793 52.864 -2.997 -2.765 -0.524 H65 O2B 65 O2B H67 H28 H 0 1 N N N -3.290 -16.294 54.548 -4.356 -3.621 2.070 H67 O2B 66 O2B H68 H29 H 0 1 N N N -4.361 -16.525 53.125 -2.728 -4.086 1.522 H68 O2B 67 O2B H66 H30 H 0 1 N N N -4.712 -17.384 54.663 -3.072 -2.394 1.958 H66 O2B 68 O2B H71 H31 H 0 1 N N N -1.739 -18.134 55.256 -4.855 -4.034 -1.567 H71 O2B 69 O2B H69 H32 H 0 1 N N N -3.068 -19.337 55.372 -3.876 -5.084 -0.515 H69 O2B 70 O2B H70 H33 H 0 1 N N N -1.658 -19.656 54.306 -5.455 -4.483 0.047 H70 O2B 71 # # 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 O2B C19 C18 SING N N 1 O2B C19 O20 SING N N 2 O2B C24 C18 SING N N 3 O2B C18 N17 SING N N 4 O2B N7 C6 DOUB Y N 5 O2B N7 C8 SING Y N 6 O2B C6 C5 SING Y N 7 O2B O20 C21 SING N N 8 O2B N17 C8 SING N N 9 O2B N17 C22 SING N N 10 O2B C21 C22 SING N N 11 O2B C8 C9 DOUB Y N 12 O2B C5 N2 SING Y N 13 O2B C5 C4 DOUB Y N 14 O2B N2 C1 DOUB Y N 15 O2B C35 C34 SING N N 16 O2B C9 C4 SING Y N 17 O2B C4 N3 SING Y N 18 O2B C1 N3 SING Y N 19 O2B C1 C27 SING N N 20 O2B C26 C27 DOUB Y N 21 O2B C26 N30 SING Y N 22 O2B N3 C10 SING N N 23 O2B C34 N30 SING Y N 24 O2B C34 N33 DOUB Y N 25 O2B C27 N28 SING Y N 26 O2B N30 C31 SING Y N 27 O2B N33 N32 SING Y N 28 O2B C10 C23 SING N N 29 O2B C10 C11 SING N N 30 O2B N28 C25 DOUB Y N 31 O2B C12 C11 DOUB Y N 32 O2B C12 C13 SING Y N 33 O2B C31 N32 DOUB Y N 34 O2B C31 C25 SING Y N 35 O2B C11 C16 SING Y N 36 O2B C13 C14 DOUB Y N 37 O2B C25 N29 SING N N 38 O2B C16 C15 DOUB Y N 39 O2B C14 C15 SING Y N 40 O2B N29 C36 SING N N 41 O2B C36 C37 SING N N 42 O2B C36 C38 SING N N 43 O2B C6 H39 SING N N 44 O2B C10 H41 SING N N 45 O2B C13 H43 SING N N 46 O2B C15 H45 SING N N 47 O2B C21 H50 SING N N 48 O2B C21 H51 SING N N 49 O2B C22 H52 SING N N 50 O2B C22 H53 SING N N 51 O2B C24 H57 SING N N 52 O2B C24 H58 SING N N 53 O2B C24 H59 SING N N 54 O2B C26 H60 SING N N 55 O2B C9 H40 SING N N 56 O2B C12 H42 SING N N 57 O2B C14 H44 SING N N 58 O2B C16 H46 SING N N 59 O2B C18 H47 SING N N 60 O2B C19 H48 SING N N 61 O2B C19 H49 SING N N 62 O2B C23 H55 SING N N 63 O2B C23 H56 SING N N 64 O2B C23 H54 SING N N 65 O2B N29 H61 SING N N 66 O2B C35 H63 SING N N 67 O2B C35 H64 SING N N 68 O2B C35 H62 SING N N 69 O2B C36 H65 SING N N 70 O2B C37 H67 SING N N 71 O2B C37 H68 SING N N 72 O2B C37 H66 SING N N 73 O2B C38 H71 SING N N 74 O2B C38 H69 SING N N 75 O2B C38 H70 SING N N 76 # # 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 O2B InChI InChI 1.03 "InChI=1S/C28H33N9O/c1-17(2)30-26-28-34-33-20(5)36(28)15-23(31-26)27-32-22-14-29-25(35-11-12-38-16-18(35)3)13-24(22)37(27)19(4)21-9-7-6-8-10-21/h6-10,13-15,17-19H,11-12,16H2,1-5H3,(H,30,31)/t18-,19-/m0/s1" O2B InChIKey InChI 1.03 PPMNCASBGOVBMV-OALUTQOASA-N O2B SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C" O2B SMILES CACTVS 3.385 "CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccccc5)N6CCOC[CH]6C" O2B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C" O2B SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)c5ccccc5)N6CCOCC6C" # _pdbx_chem_comp_identifier.comp_id O2B _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 "3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{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 O2B "Create component" 2020-01-21 PDBE O2B "Initial release" 2020-07-08 RCSB ##