data_4Y1 # _chem_comp.id 4Y1 _chem_comp.name "6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2015-11-27 _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 389.902 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y1 _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 5C2E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4Y1 C3 C1 C 0 1 Y N N -9.061 -2.436 18.330 1.076 0.748 -0.027 C3 4Y1 1 4Y1 C5 C2 C 0 1 N N N -9.131 -2.796 15.836 1.623 3.210 -0.127 C5 4Y1 2 4Y1 N6 N1 N 0 1 N N N -10.234 -1.661 18.196 2.431 0.458 0.001 N6 4Y1 3 4Y1 C7 C3 C 0 1 N N N -10.627 -0.947 19.402 2.880 -0.935 0.069 C7 4Y1 4 4Y1 C9 C4 C 0 1 Y N N -8.228 2.030 20.115 6.814 -1.063 -0.308 C9 4Y1 5 4Y1 C11 C5 C 0 1 Y N N -10.057 1.087 20.903 5.161 -0.949 1.176 C11 4Y1 6 4Y1 C12 C6 C 0 1 N N N -7.095 2.962 19.972 8.241 -1.131 -0.789 C12 4Y1 7 4Y1 C13 C7 C 0 1 N N N -11.153 1.022 21.881 4.600 -0.869 2.573 C13 4Y1 8 4Y1 C15 C8 C 0 1 N N N -5.287 -4.456 22.324 -4.240 -1.903 0.043 C15 4Y1 9 4Y1 N17 N2 N 0 1 Y N N -5.960 -6.427 23.532 -6.178 -0.705 0.928 N17 4Y1 10 4Y1 C18 C9 C 0 1 Y N N -6.832 -7.060 24.330 -7.449 -0.355 0.949 C18 4Y1 11 4Y1 C20 C10 C 0 1 Y N N -8.267 -5.189 24.495 -7.871 -1.733 -0.955 C20 4Y1 12 4Y1 C21 C11 C 0 1 Y N N -7.390 -4.508 23.677 -6.528 -2.077 -0.945 C21 4Y1 13 4Y1 C C12 C 0 1 Y N N -7.358 -3.722 17.350 -0.725 2.313 -0.107 C 4Y1 14 4Y1 N N3 N 0 1 Y N N -6.749 -3.929 18.521 -1.565 1.287 -0.070 N 4Y1 15 4Y1 O O1 O 0 1 N N N -6.838 -3.476 20.838 -2.008 -0.977 0.017 O 4Y1 16 4Y1 S S1 S 0 1 Y N N -8.430 0.745 18.998 5.438 -1.070 -1.323 S 4Y1 17 4Y1 CL CL1 CL 0 0 N N N -6.552 -4.464 16.020 -1.327 3.940 -0.172 CL 4Y1 18 4Y1 C1 C13 C 0 1 Y N N -7.362 -3.356 19.563 -1.118 0.043 -0.020 C1 4Y1 19 4Y1 N2 N4 N 0 1 Y N N -8.479 -2.623 19.526 0.176 -0.230 0.007 N2 4Y1 20 4Y1 C4 C14 C 0 1 Y N N -8.514 -2.987 17.185 0.637 2.071 -0.086 C4 4Y1 21 4Y1 C8 C15 C 0 1 Y N N -9.842 0.238 19.835 4.387 -0.976 0.087 C8 4Y1 22 4Y1 N10 N5 N 0 1 Y N N -9.145 2.098 21.053 6.454 -0.997 0.929 N10 4Y1 23 4Y1 C14 C16 C 0 1 N N N -5.779 -4.426 20.893 -3.394 -0.629 -0.003 C14 4Y1 24 4Y1 C16 C17 C 0 1 Y N N -6.259 -5.159 23.217 -5.702 -1.537 0.023 C16 4Y1 25 4Y1 C19 C18 C 0 1 Y N N -7.985 -6.496 24.833 -8.335 -0.855 0.014 C19 4Y1 26 4Y1 H1 H1 H 0 1 N N N -9.850 -3.606 15.643 1.853 3.529 0.890 H1 4Y1 27 4Y1 H2 H2 H 0 1 N N N -9.652 -1.828 15.805 2.537 2.882 -0.621 H2 4Y1 28 4Y1 H3 H3 H 0 1 N N N -8.344 -2.813 15.067 1.191 4.045 -0.680 H3 4Y1 29 4Y1 H4 H4 H 0 1 N N N -10.083 -0.989 17.471 3.082 1.177 -0.025 H4 4Y1 30 4Y1 H5 H5 H 0 1 N N N -11.662 -0.608 19.251 2.493 -1.398 0.977 H5 4Y1 31 4Y1 H6 H6 H 0 1 N N N -10.595 -1.672 20.229 2.513 -1.478 -0.801 H6 4Y1 32 4Y1 H7 H7 H 0 1 N N N -6.492 2.676 19.097 8.551 -2.174 -0.859 H7 4Y1 33 4Y1 H8 H8 H 0 1 N N N -7.477 3.985 19.835 8.317 -0.663 -1.770 H8 4Y1 34 4Y1 H9 H9 H 0 1 N N N -6.471 2.921 20.877 8.887 -0.607 -0.085 H9 4Y1 35 4Y1 H10 H10 H 0 1 N N N -11.047 1.842 22.606 4.495 0.176 2.863 H10 4Y1 36 4Y1 H11 H11 H 0 1 N N N -12.116 1.117 21.359 3.625 -1.355 2.601 H11 4Y1 37 4Y1 H12 H12 H 0 1 N N N -11.116 0.058 22.410 5.276 -1.372 3.265 H12 4Y1 38 4Y1 H13 H13 H 0 1 N N N -4.322 -4.982 22.360 -4.009 -2.524 -0.822 H13 4Y1 39 4Y1 H14 H14 H 0 1 N N N -5.155 -3.423 22.680 -4.017 -2.455 0.956 H14 4Y1 40 4Y1 H15 H15 H 0 1 N N N -6.616 -8.084 24.598 -7.802 0.329 1.706 H15 4Y1 41 4Y1 H16 H16 H 0 1 N N N -9.160 -4.707 24.865 -8.540 -2.139 -1.698 H16 4Y1 42 4Y1 H17 H17 H 0 1 N N N -7.583 -3.482 23.400 -6.133 -2.758 -1.684 H17 4Y1 43 4Y1 H18 H18 H 0 1 N N N -6.147 -5.420 20.599 -3.618 -0.078 -0.916 H18 4Y1 44 4Y1 H19 H19 H 0 1 N N N -4.964 -4.123 20.219 -3.625 -0.009 0.863 H19 4Y1 45 4Y1 H20 H20 H 0 1 N N N -8.647 -7.061 25.472 -9.375 -0.566 0.036 H20 4Y1 46 # 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 4Y1 C5 C4 SING N N 1 4Y1 CL C SING N N 2 4Y1 C4 C DOUB Y N 3 4Y1 C4 C3 SING Y N 4 4Y1 C N SING Y N 5 4Y1 N6 C3 SING N N 6 4Y1 N6 C7 SING N N 7 4Y1 C3 N2 DOUB Y N 8 4Y1 N C1 DOUB Y N 9 4Y1 S C8 SING Y N 10 4Y1 S C9 SING Y N 11 4Y1 C7 C8 SING N N 12 4Y1 N2 C1 SING Y N 13 4Y1 C1 O SING N N 14 4Y1 C8 C11 DOUB Y N 15 4Y1 C12 C9 SING N N 16 4Y1 C9 N10 DOUB Y N 17 4Y1 O C14 SING N N 18 4Y1 C14 C15 SING N N 19 4Y1 C11 N10 SING Y N 20 4Y1 C11 C13 SING N N 21 4Y1 C15 C16 SING N N 22 4Y1 C16 N17 DOUB Y N 23 4Y1 C16 C21 SING Y N 24 4Y1 N17 C18 SING Y N 25 4Y1 C21 C20 DOUB Y N 26 4Y1 C18 C19 DOUB Y N 27 4Y1 C20 C19 SING Y N 28 4Y1 C5 H1 SING N N 29 4Y1 C5 H2 SING N N 30 4Y1 C5 H3 SING N N 31 4Y1 N6 H4 SING N N 32 4Y1 C7 H5 SING N N 33 4Y1 C7 H6 SING N N 34 4Y1 C12 H7 SING N N 35 4Y1 C12 H8 SING N N 36 4Y1 C12 H9 SING N N 37 4Y1 C13 H10 SING N N 38 4Y1 C13 H11 SING N N 39 4Y1 C13 H12 SING N N 40 4Y1 C15 H13 SING N N 41 4Y1 C15 H14 SING N N 42 4Y1 C18 H15 SING N N 43 4Y1 C20 H16 SING N N 44 4Y1 C21 H17 SING N N 45 4Y1 C14 H18 SING N N 46 4Y1 C14 H19 SING N N 47 4Y1 C19 H20 SING N N 48 # 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 4Y1 SMILES ACDLabs 12.01 "c1(nc(nc(Cl)c1C)OCCc2ncccc2)NCc3c(nc(C)s3)C" 4Y1 InChI InChI 1.03 "InChI=1S/C18H20ClN5OS/c1-11-16(19)23-18(25-9-7-14-6-4-5-8-20-14)24-17(11)21-10-15-12(2)22-13(3)26-15/h4-6,8H,7,9-10H2,1-3H3,(H,21,23,24)" 4Y1 InChIKey InChI 1.03 SAFPHTULZQIFPO-UHFFFAOYSA-N 4Y1 SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)c(C)n1" 4Y1 SMILES CACTVS 3.385 "Cc1sc(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)c(C)n1" 4Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)OCCc2ccccn2)NCc3c(nc(s3)C)C" 4Y1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)OCCc2ccccn2)NCc3c(nc(s3)C)C" # 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 4Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine" 4Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-chloranyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-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 4Y1 "Create component" 2015-06-18 RCSB 4Y1 "Initial release" 2015-12-02 RCSB #