data_8TK # _chem_comp.id 8TK _chem_comp.name "4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-07 _chem_comp.pdbx_modified_date 2017-06-16 _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 402.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TK _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 5NCY _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 8TK C1 C1 C 0 1 N N N -3.448 -49.920 17.784 5.549 -0.137 -1.165 C1 8TK 1 8TK C2 C2 C 0 1 N N N -4.639 -49.353 18.528 4.580 -1.099 -0.527 C2 8TK 2 8TK C3 C3 C 0 1 N N N -5.408 -48.471 17.908 4.932 -2.352 -0.300 C3 8TK 3 8TK N6 N1 N 0 1 N N N -4.962 -49.737 19.819 3.320 -0.682 -0.169 N6 8TK 4 8TK C7 C4 C 0 1 N N N -4.298 -50.596 20.698 2.801 0.568 -0.327 C7 8TK 5 8TK C9 C5 C 0 1 N N N -4.796 -50.856 22.003 1.497 0.870 0.080 C9 8TK 6 8TK C10 C6 C 0 1 N N N -6.004 -50.240 22.407 0.701 -0.120 0.661 C10 8TK 7 8TK C11 C7 C 0 1 N N N -6.643 -49.365 21.524 1.240 -1.387 0.816 C11 8TK 8 8TK C12 C8 C 0 1 N N S -6.649 -50.499 23.753 -0.706 0.181 1.109 C12 8TK 9 8TK C14 C9 C 0 1 N N N -7.629 -51.654 23.556 -0.799 0.041 2.629 C14 8TK 10 8TK C16 C10 C 0 1 Y N N -6.733 -48.247 24.862 -2.955 -0.410 0.292 C16 8TK 11 8TK C20 C11 C 0 1 Y N N -4.790 -47.271 25.673 -4.664 1.120 0.526 C20 8TK 12 8TK C27 C12 C 0 1 Y N N -2.487 -51.997 24.792 -0.611 3.736 -1.130 C27 8TK 13 8TK C30 C13 C 0 1 Y N N -4.166 -53.161 22.844 1.523 3.310 0.590 C30 8TK 14 8TK S4 S1 S 0 1 N N N -6.718 -48.034 19.005 3.517 -3.113 0.448 S4 8TK 15 8TK C5 C14 C 0 1 N N N -6.113 -49.110 20.274 2.534 -1.641 0.399 C5 8TK 16 8TK O8 O1 O 0 1 N N N -3.249 -51.143 20.380 3.487 1.441 -0.834 O8 8TK 17 8TK N15 N2 N 0 1 N N N -7.370 -49.312 24.266 -1.632 -0.760 0.474 N15 8TK 18 8TK C17 C15 C 0 1 Y N N -7.467 -47.101 25.273 -3.858 -1.306 -0.311 C17 8TK 19 8TK C18 C16 C 0 1 Y N N -6.751 -46.068 25.914 -5.195 -0.893 -0.463 C18 8TK 20 8TK N19 N3 N 0 1 Y N N -5.426 -46.193 26.067 -5.545 0.316 -0.033 N19 8TK 21 8TK N21 N4 N 0 1 Y N N -5.422 -48.278 25.083 -3.402 0.779 0.689 N21 8TK 22 8TK N22 N5 N 0 1 N N N -7.394 -44.947 26.362 -6.127 -1.728 -1.047 N22 8TK 23 8TK C23 C17 C 0 1 N N N -8.872 -46.965 25.045 -3.429 -2.598 -0.757 C23 8TK 24 8TK N24 N6 N 0 1 N N N -9.980 -46.817 24.911 -3.089 -3.622 -1.111 N24 8TK 25 8TK C25 C18 C 0 1 Y N N -4.042 -51.756 22.927 0.961 2.238 -0.104 C25 8TK 26 8TK C26 C19 C 0 1 Y N N -3.206 -51.187 23.918 -0.112 2.460 -0.967 C26 8TK 27 8TK C28 C20 C 0 1 Y N N -2.615 -53.382 24.709 -0.045 4.796 -0.443 C28 8TK 28 8TK C29 C21 C 0 1 Y N N -3.438 -53.961 23.735 1.019 4.582 0.414 C29 8TK 29 8TK H1 H1 H 0 1 N N N -2.916 -50.633 18.431 6.134 0.357 -0.390 H1 8TK 30 8TK H2 H2 H 0 1 N N N -3.795 -50.437 16.877 6.217 -0.683 -1.832 H2 8TK 31 8TK H3 H3 H 0 1 N N N -2.768 -49.102 17.503 4.998 0.610 -1.736 H3 8TK 32 8TK H4 H4 H 0 1 N N N -5.260 -48.088 16.909 5.882 -2.815 -0.524 H4 8TK 33 8TK H6 H6 H 0 1 N N N -7.562 -48.883 21.822 0.651 -2.175 1.262 H6 8TK 34 8TK H7 H7 H 0 1 N N N -5.875 -50.803 24.473 -0.968 1.199 0.821 H7 8TK 35 8TK H8 H8 H 0 1 N N N -8.126 -51.881 24.511 -0.537 -0.977 2.917 H8 8TK 36 8TK H9 H9 H 0 1 N N N -8.384 -51.370 22.808 -0.110 0.741 3.102 H9 8TK 37 8TK H10 H10 H 0 1 N N N -7.083 -52.543 23.206 -1.817 0.259 2.953 H10 8TK 38 8TK H11 H11 H 0 1 N N N -3.724 -47.341 25.833 -4.987 2.095 0.862 H11 8TK 39 8TK H12 H12 H 0 1 N N N -1.834 -51.555 25.530 -1.441 3.909 -1.798 H12 8TK 40 8TK H13 H13 H 0 1 N N N -4.812 -53.612 22.105 2.354 3.145 1.260 H13 8TK 41 8TK H14 H14 H 0 1 N N N -7.868 -48.934 23.486 -1.316 -1.629 0.181 H14 8TK 42 8TK H15 H15 H 0 1 N N N -6.730 -44.324 26.776 -5.862 -2.608 -1.358 H15 8TK 43 8TK H16 H16 H 0 1 N N N -7.844 -44.491 25.594 -7.046 -1.434 -1.148 H16 8TK 44 8TK H17 H17 H 0 1 N N N -3.125 -50.113 23.997 -0.552 1.634 -1.507 H17 8TK 45 8TK H18 H18 H 0 1 N N N -2.076 -54.013 25.400 -0.436 5.793 -0.578 H18 8TK 46 8TK H19 H19 H 0 1 N N N -3.512 -55.036 23.670 1.454 5.413 0.951 H19 8TK 47 # 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 8TK C1 C2 SING N N 1 8TK C3 C2 DOUB N N 2 8TK C3 S4 SING N N 3 8TK C2 N6 SING N N 4 8TK S4 C5 SING N N 5 8TK N6 C5 SING N N 6 8TK N6 C7 SING N N 7 8TK C5 C11 DOUB N N 8 8TK O8 C7 DOUB N N 9 8TK C7 C9 SING N N 10 8TK C11 C10 SING N N 11 8TK C9 C10 DOUB N N 12 8TK C9 C25 SING N N 13 8TK C10 C12 SING N N 14 8TK C30 C25 DOUB Y N 15 8TK C30 C29 SING Y N 16 8TK C25 C26 SING Y N 17 8TK C14 C12 SING N N 18 8TK C29 C28 DOUB Y N 19 8TK C12 N15 SING N N 20 8TK C26 C27 DOUB Y N 21 8TK N15 C16 SING N N 22 8TK C28 C27 SING Y N 23 8TK C16 N21 DOUB Y N 24 8TK C16 C17 SING Y N 25 8TK N24 C23 TRIP N N 26 8TK C23 C17 SING N N 27 8TK N21 C20 SING Y N 28 8TK C17 C18 DOUB Y N 29 8TK C20 N19 DOUB Y N 30 8TK C18 N19 SING Y N 31 8TK C18 N22 SING N N 32 8TK C1 H1 SING N N 33 8TK C1 H2 SING N N 34 8TK C1 H3 SING N N 35 8TK C3 H4 SING N N 36 8TK C11 H6 SING N N 37 8TK C12 H7 SING N N 38 8TK C14 H8 SING N N 39 8TK C14 H9 SING N N 40 8TK C14 H10 SING N N 41 8TK C20 H11 SING N N 42 8TK C27 H12 SING N N 43 8TK C30 H13 SING N N 44 8TK N15 H14 SING N N 45 8TK N22 H15 SING N N 46 8TK N22 H16 SING N N 47 8TK C26 H17 SING N N 48 8TK C28 H18 SING N N 49 8TK C29 H19 SING N N 50 # 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 8TK InChI InChI 1.03 "InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1" 8TK InChIKey InChI 1.03 XLCBQUCCOPILIO-ZDUSSCGKSA-N 8TK SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4" 8TK SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4" 8TK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N" 8TK SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N" # 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 8TK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TK "Create component" 2017-03-07 EBI 8TK "Initial release" 2017-06-21 RCSB #