data_4Y2 # _chem_comp.id 4Y2 _chem_comp.name "6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 Cl N4 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 2015-09-25 _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 308.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y2 _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 5C2A _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 4Y2 C3 C1 C 0 1 Y N N 4.514 12.257 45.175 0.845 0.188 0.049 C3 4Y2 1 4Y2 C5 C2 C 0 1 N N N 3.629 12.826 47.496 1.030 2.691 -0.223 C5 4Y2 2 4Y2 C7 C3 C 0 1 N N N 3.123 14.747 41.258 4.315 -2.945 -0.673 C7 4Y2 3 4Y2 C9 C4 C 0 1 Y N N 9.279 11.907 44.199 -5.173 0.135 0.265 C9 4Y2 4 4Y2 C11 C5 C 0 1 Y N N 8.110 10.096 43.645 -3.539 -0.450 -1.127 C11 4Y2 5 4Y2 C12 C6 C 0 1 Y N N 7.168 10.740 44.412 -2.819 -0.530 -0.004 C12 4Y2 6 4Y2 C13 C7 C 0 1 N N N 10.418 12.846 44.250 -6.563 0.553 0.670 C13 4Y2 7 4Y2 C15 C8 C 0 1 N N N 5.798 10.297 44.744 -1.364 -0.913 0.091 C15 4Y2 8 4Y2 C C9 C 0 1 Y N N 3.280 14.208 45.459 3.019 1.171 0.018 C 4Y2 9 4Y2 N N1 N 0 1 Y N N 3.397 14.521 44.178 3.525 -0.045 0.172 N 4Y2 10 4Y2 S S1 S 0 1 Y N N 7.801 12.230 45.003 -3.871 -0.112 1.346 S 4Y2 11 4Y2 C1 C10 C 0 1 Y N N 4.083 13.676 43.402 2.741 -1.101 0.256 C1 4Y2 12 4Y2 N2 N2 N 0 1 Y N N 4.638 12.549 43.868 1.429 -0.999 0.197 N2 4Y2 13 4Y2 C4 C11 C 0 1 Y N N 3.823 13.088 46.035 1.646 1.327 -0.049 C4 4Y2 14 4Y2 C6 C12 C 0 1 N N N 4.221 14.014 41.974 3.363 -2.463 0.424 C6 4Y2 15 4Y2 C8 C13 C 0 1 N N N 4.419 15.438 41.529 4.868 -2.525 0.691 C8 4Y2 16 4Y2 CL CL1 CL 0 0 N N N 2.375 15.363 46.361 4.066 2.552 -0.097 CL 4Y2 17 4Y2 N10 N3 N 0 1 Y N N 9.292 10.776 43.542 -4.794 -0.093 -0.947 N10 4Y2 18 4Y2 C14 C14 C 0 1 N N N 7.991 8.794 42.945 -2.961 -0.742 -2.488 C14 4Y2 19 4Y2 N16 N4 N 0 1 N N N 5.094 11.093 45.726 -0.535 0.290 -0.013 N16 4Y2 20 4Y2 H1 H1 H 0 1 N N N 4.453 13.283 48.064 0.845 3.134 0.756 H1 4Y2 21 4Y2 H2 H2 H 0 1 N N N 2.673 13.261 47.823 1.712 3.328 -0.787 H2 4Y2 22 4Y2 H3 H3 H 0 1 N N N 3.618 11.741 47.675 0.088 2.598 -0.764 H3 4Y2 23 4Y2 H4 H4 H 0 1 N N N 2.216 15.047 41.804 4.313 -4.010 -0.908 H4 4Y2 24 4Y2 H5 H5 H 0 1 N N N 2.855 14.466 40.229 4.491 -2.277 -1.515 H5 4Y2 25 4Y2 H6 H6 H 0 1 N N N 11.253 12.443 43.659 -6.630 1.640 0.671 H6 4Y2 26 4Y2 H7 H7 H 0 1 N N N 10.111 13.818 43.836 -7.286 0.144 -0.036 H7 4Y2 27 4Y2 H8 H8 H 0 1 N N N 10.738 12.977 45.294 -6.779 0.175 1.670 H8 4Y2 28 4Y2 H9 H9 H 0 1 N N N 5.207 10.307 43.816 -1.179 -1.400 1.049 H9 4Y2 29 4Y2 H10 H10 H 0 1 N N N 5.861 9.268 45.127 -1.115 -1.597 -0.719 H10 4Y2 30 4Y2 H11 H11 H 0 1 N N N 4.748 13.265 41.364 2.734 -3.210 0.909 H11 4Y2 31 4Y2 H12 H12 H 0 1 N N N 5.105 15.664 40.700 5.230 -3.312 1.351 H12 4Y2 32 4Y2 H13 H13 H 0 1 N N N 4.466 16.245 42.275 5.409 -1.580 0.744 H13 4Y2 33 4Y2 H14 H14 H 0 1 N N N 8.933 8.571 42.422 -3.087 -1.801 -2.717 H14 4Y2 34 4Y2 H15 H15 H 0 1 N N N 7.782 8.001 43.678 -3.479 -0.145 -3.238 H15 4Y2 35 4Y2 H16 H16 H 0 1 N N N 7.170 8.844 42.215 -1.900 -0.493 -2.494 H16 4Y2 36 4Y2 H17 H17 H 0 1 N N N 4.369 10.535 46.129 -0.952 1.159 -0.125 H17 4Y2 37 # 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 4Y2 C7 C8 SING N N 1 4Y2 C7 C6 SING N N 2 4Y2 C8 C6 SING N N 3 4Y2 C6 C1 SING N N 4 4Y2 C14 C11 SING N N 5 4Y2 C1 N2 DOUB Y N 6 4Y2 C1 N SING Y N 7 4Y2 N10 C11 SING Y N 8 4Y2 N10 C9 DOUB Y N 9 4Y2 C11 C12 DOUB Y N 10 4Y2 N2 C3 SING Y N 11 4Y2 N C DOUB Y N 12 4Y2 C9 C13 SING N N 13 4Y2 C9 S SING Y N 14 4Y2 C12 C15 SING N N 15 4Y2 C12 S SING Y N 16 4Y2 C15 N16 SING N N 17 4Y2 C3 N16 SING N N 18 4Y2 C3 C4 DOUB Y N 19 4Y2 C C4 SING Y N 20 4Y2 C CL SING N N 21 4Y2 C4 C5 SING N N 22 4Y2 C5 H1 SING N N 23 4Y2 C5 H2 SING N N 24 4Y2 C5 H3 SING N N 25 4Y2 C7 H4 SING N N 26 4Y2 C7 H5 SING N N 27 4Y2 C13 H6 SING N N 28 4Y2 C13 H7 SING N N 29 4Y2 C13 H8 SING N N 30 4Y2 C15 H9 SING N N 31 4Y2 C15 H10 SING N N 32 4Y2 C6 H11 SING N N 33 4Y2 C8 H12 SING N N 34 4Y2 C8 H13 SING N N 35 4Y2 C14 H14 SING N N 36 4Y2 C14 H15 SING N N 37 4Y2 C14 H16 SING N N 38 4Y2 N16 H17 SING N N 39 # 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 4Y2 SMILES ACDLabs 12.01 "c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3" 4Y2 InChI InChI 1.03 "InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)" 4Y2 InChIKey InChI 1.03 BKAQDKUFAULKQY-UHFFFAOYSA-N 4Y2 SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1" 4Y2 SMILES CACTVS 3.385 "Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1" 4Y2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C" 4Y2 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)C2CC2)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 4Y2 "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine" 4Y2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-chloranyl-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-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 4Y2 "Create component" 2015-06-18 RCSB 4Y2 "Initial release" 2015-09-30 RCSB #