data_8TN # _chem_comp.id 8TN _chem_comp.name "4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[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 "C24 H25 N7 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 459.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TN _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 5NCZ _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 8TN C1 C1 C 0 1 N N N -8.840 -47.189 25.142 -4.247 1.701 1.543 C1 8TN 1 8TN C2 C2 C 0 1 Y N N -2.595 -52.288 24.923 0.810 -2.883 -2.472 C2 8TN 2 8TN C3 C3 C 0 1 Y N N -3.310 -51.460 24.078 0.910 -1.531 -2.218 C3 8TN 3 8TN C7 C4 C 0 1 Y N N -7.437 -47.336 25.358 -4.364 0.553 0.696 C7 8TN 4 8TN C8 C5 C 0 1 Y N N -4.152 -51.994 23.123 1.159 -1.084 -0.920 C8 8TN 5 8TN C9 C6 C 0 1 Y N N -3.569 -54.200 23.849 1.196 -3.359 -0.152 C9 8TN 6 8TN C10 C7 C 0 1 Y N N -6.736 -46.324 25.988 -5.502 -0.275 0.748 C10 8TN 7 8TN C11 C8 C 0 1 Y N N -6.737 -48.469 24.963 -3.347 0.220 -0.220 C11 8TN 8 8TN C12 C9 C 0 1 N N N -6.686 -49.601 21.585 0.301 2.547 -0.539 C12 8TN 9 8TN C13 C10 C 0 1 N N N -5.514 -48.852 18.147 3.708 4.188 0.688 C13 8TN 10 8TN C14 C11 C 0 1 N N N -4.874 -51.116 22.204 1.268 0.366 -0.641 C14 8TN 11 8TN C15 C12 C 0 1 N N N -6.023 -50.475 22.530 0.157 1.196 -0.812 C15 8TN 12 8TN C16 C13 C 0 1 N N N -4.673 -49.710 18.726 3.751 2.885 0.476 C16 8TN 13 8TN C19 C14 C 0 1 N N N -3.479 -50.261 18.029 5.028 2.116 0.698 C19 8TN 14 8TN C20 C15 C 0 1 N N N -7.671 -51.813 23.704 -1.504 1.219 -2.652 C20 8TN 15 8TN C21 C16 C 0 1 N N N -1.731 -56.234 22.394 3.580 -3.609 1.525 C21 8TN 16 8TN C22 C17 C 0 1 N N N -3.669 -57.523 22.190 2.913 -5.888 2.000 C22 8TN 17 8TN C24 C18 C 0 1 N N S -6.693 -50.656 23.862 -1.162 0.638 -1.279 C24 8TN 18 8TN N25 N1 N 0 1 N N N -9.977 -47.018 24.989 -4.155 2.612 2.215 N25 8TN 19 8TN N26 N2 N 0 1 Y N N -5.419 -46.407 26.208 -5.564 -1.331 -0.060 N26 8TN 20 8TN N29 N3 N 0 1 N N N -7.407 -45.181 26.433 -6.534 0.002 1.622 N29 8TN 21 8TN C4 C19 C 0 1 Y N N -2.727 -53.658 24.803 0.950 -3.796 -1.441 C4 8TN 22 8TN C5 C20 C 0 1 Y N N -4.279 -53.367 23.005 1.304 -2.009 0.114 C5 8TN 23 8TN C6 C21 C 0 1 Y N N -4.826 -47.520 25.772 -4.584 -1.605 -0.897 C6 8TN 24 8TN C17 C22 C 0 1 N N N -6.148 -49.416 20.378 1.522 3.038 -0.116 C17 8TN 25 8TN C18 C23 C 0 1 N N N -4.290 -50.915 20.854 2.486 0.908 -0.216 C18 8TN 26 8TN C23 C24 C 0 1 N N N -3.679 -55.689 23.700 1.347 -4.359 0.965 C23 8TN 27 8TN N27 N4 N 0 1 Y N N -5.413 -48.558 25.169 -3.503 -0.857 -0.986 N27 8TN 28 8TN N28 N5 N 0 1 N N N -4.992 -50.059 20.015 2.614 2.239 0.049 N28 8TN 29 8TN N30 N6 N 0 1 N N N -7.456 -49.491 24.322 -2.211 0.996 -0.322 N30 8TN 30 8TN N31 N7 N 0 1 N N N -3.185 -56.166 22.402 2.758 -4.746 1.089 N31 8TN 31 8TN O32 O1 O 0 1 N N N -3.247 -51.493 20.573 3.450 0.173 -0.070 O32 8TN 32 8TN S33 S1 S 0 1 N N N -6.811 -48.392 19.159 2.046 4.676 0.312 S33 8TN 33 8TN H1 H1 H 0 1 N N N -1.939 -51.868 25.671 0.617 -3.230 -3.476 H1 8TN 34 8TN H2 H2 H 0 1 N N N -3.209 -50.388 24.165 0.797 -0.819 -3.023 H2 8TN 35 8TN H3 H3 H 0 1 N N N -7.606 -49.104 21.854 -0.538 3.215 -0.661 H3 8TN 36 8TN H4 H4 H 0 1 N N N -5.388 -48.485 17.139 4.516 4.823 1.022 H4 8TN 37 8TN H6 H6 H 0 1 N N N -2.942 -50.943 18.704 5.809 2.799 1.032 H6 8TN 38 8TN H7 H7 H 0 1 N N N -3.800 -50.811 17.132 4.864 1.351 1.457 H7 8TN 39 8TN H8 H8 H 0 1 N N N -2.813 -49.436 17.735 5.334 1.642 -0.235 H8 8TN 40 8TN H9 H9 H 0 1 N N N -8.191 -51.987 24.658 -2.458 0.815 -2.990 H9 8TN 41 8TN H10 H10 H 0 1 N N N -8.407 -51.567 22.925 -1.574 2.305 -2.580 H10 8TN 42 8TN H11 H11 H 0 1 N N N -7.121 -52.721 23.415 -0.723 0.952 -3.365 H11 8TN 43 8TN H12 H12 H 0 1 N N N -1.315 -55.228 22.551 4.629 -3.904 1.541 H12 8TN 44 8TN H13 H13 H 0 1 N N N -1.391 -56.901 23.200 3.446 -2.778 0.833 H13 8TN 45 8TN H14 H14 H 0 1 N N N -1.388 -56.625 21.425 3.273 -3.303 2.525 H14 8TN 46 8TN H15 H15 H 0 1 N N N -4.769 -57.524 22.188 2.537 -5.619 2.987 H15 8TN 47 8TN H16 H16 H 0 1 N N N -3.300 -57.897 21.224 2.350 -6.739 1.616 H16 8TN 48 8TN H17 H17 H 0 1 N N N -3.303 -58.173 22.998 3.968 -6.154 2.073 H17 8TN 49 8TN H18 H18 H 0 1 N N N -5.938 -50.926 24.615 -1.091 -0.448 -1.351 H18 8TN 50 8TN H19 H19 H 0 1 N N N -6.757 -44.563 26.875 -6.479 0.774 2.207 H19 8TN 51 8TN H20 H20 H 0 1 N N N -7.830 -44.718 25.654 -7.313 -0.574 1.650 H20 8TN 52 8TN H21 H21 H 0 1 N N N -2.169 -54.310 25.459 0.866 -4.853 -1.644 H21 8TN 53 8TN H22 H22 H 0 1 N N N -4.932 -53.787 22.254 1.497 -1.670 1.121 H22 8TN 54 8TN H23 H23 H 0 1 N N N -3.759 -47.589 25.922 -4.672 -2.470 -1.536 H23 8TN 55 8TN H24 H24 H 0 1 N N N -4.736 -55.976 23.801 1.009 -3.913 1.901 H24 8TN 56 8TN H25 H25 H 0 1 N N N -3.091 -56.167 24.498 0.746 -5.242 0.746 H25 8TN 57 8TN H26 H26 H 0 1 N N N -7.904 -49.089 23.523 -2.107 1.779 0.241 H26 8TN 58 # 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 8TN C19 C16 SING N N 1 8TN C13 C16 DOUB N N 2 8TN C13 S33 SING N N 3 8TN C16 N28 SING N N 4 8TN S33 C17 SING N N 5 8TN N28 C17 SING N N 6 8TN N28 C18 SING N N 7 8TN C17 C12 DOUB N N 8 8TN O32 C18 DOUB N N 9 8TN C18 C14 SING N N 10 8TN C12 C15 SING N N 11 8TN C22 N31 SING N N 12 8TN C14 C15 DOUB N N 13 8TN C14 C8 SING N N 14 8TN C21 N31 SING N N 15 8TN N31 C23 SING N N 16 8TN C15 C24 SING N N 17 8TN C5 C8 SING Y N 18 8TN C5 C9 DOUB Y N 19 8TN C8 C3 DOUB Y N 20 8TN C23 C9 SING N N 21 8TN C20 C24 SING N N 22 8TN C9 C4 SING Y N 23 8TN C24 N30 SING N N 24 8TN C3 C2 SING Y N 25 8TN N30 C11 SING N N 26 8TN C4 C2 DOUB Y N 27 8TN C11 N27 DOUB Y N 28 8TN C11 C7 SING Y N 29 8TN N25 C1 TRIP N N 30 8TN C1 C7 SING N N 31 8TN N27 C6 SING Y N 32 8TN C7 C10 DOUB Y N 33 8TN C6 N26 DOUB Y N 34 8TN C10 N26 SING Y N 35 8TN C10 N29 SING N N 36 8TN C2 H1 SING N N 37 8TN C3 H2 SING N N 38 8TN C12 H3 SING N N 39 8TN C13 H4 SING N N 40 8TN C19 H6 SING N N 41 8TN C19 H7 SING N N 42 8TN C19 H8 SING N N 43 8TN C20 H9 SING N N 44 8TN C20 H10 SING N N 45 8TN C20 H11 SING N N 46 8TN C21 H12 SING N N 47 8TN C21 H13 SING N N 48 8TN C21 H14 SING N N 49 8TN C22 H15 SING N N 50 8TN C22 H16 SING N N 51 8TN C22 H17 SING N N 52 8TN C24 H18 SING N N 53 8TN N29 H19 SING N N 54 8TN N29 H20 SING N N 55 8TN C4 H21 SING N N 56 8TN C5 H22 SING N N 57 8TN C6 H23 SING N N 58 8TN C23 H24 SING N N 59 8TN C23 H25 SING N N 60 8TN N30 H26 SING N N 61 # 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 8TN InChI InChI 1.03 "InChI=1S/C24H25N7OS/c1-14-12-33-20-9-18(15(2)29-23-19(10-25)22(26)27-13-28-23)21(24(32)31(14)20)17-7-5-6-16(8-17)11-30(3)4/h5-9,12-13,15H,11H2,1-4H3,(H3,26,27,28,29)/t15-/m0/s1" 8TN InChIKey InChI 1.03 OQIHNLNLZCEEGI-HNNXBMFYSA-N 8TN SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4" 8TN SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4" 8TN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H](C)Nc4c(c(ncn4)N)C#N" 8TN SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)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 8TN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[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 8TN "Create component" 2017-03-07 EBI 8TN "Initial release" 2017-06-21 RCSB #