data_2Y7 # _chem_comp.id 2Y7 _chem_comp.name "(S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 435.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Y7 _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 4Q1E _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 2Y7 FAF FAF F 0 1 N N N 18.949 7.860 -10.169 8.043 -1.067 1.515 FAF 2Y7 1 2Y7 CAK CAK C 0 1 N N N 18.935 7.405 -11.277 7.517 -1.688 0.377 CAK 2Y7 2 2Y7 CAL CAL C 0 1 N N N 19.148 5.910 -11.102 6.040 -1.317 0.230 CAL 2Y7 3 2Y7 OAQ OAQ O 0 1 N N N 19.988 5.462 -12.183 5.924 0.085 -0.017 OAQ 2Y7 4 2Y7 CAY CAY C 0 1 Y N N 20.341 4.119 -12.187 4.668 0.582 -0.174 CAY 2Y7 5 2Y7 CAJ CAJ C 0 1 Y N N 19.623 3.094 -11.541 3.575 -0.261 -0.090 CAJ 2Y7 6 2Y7 CAX CAX C 0 1 Y N N 21.496 3.810 -12.911 4.481 1.942 -0.412 CAX 2Y7 7 2Y7 OAP OAP O 0 1 N N N 22.154 4.879 -13.513 5.556 2.771 -0.488 OAP 2Y7 8 2Y7 CAA CAA C 0 1 N N N 23.301 4.669 -14.380 5.292 4.154 -0.735 CAA 2Y7 9 2Y7 CAH CAH C 0 1 Y N N 21.909 2.477 -12.965 3.201 2.452 -0.571 CAH 2Y7 10 2Y7 CAG CAG C 0 1 Y N N 21.193 1.457 -12.328 2.107 1.615 -0.494 CAG 2Y7 11 2Y7 CAW CAW C 0 1 Y N N 20.061 1.757 -11.597 2.287 0.253 -0.251 CAW 2Y7 12 2Y7 CBA CBA C 0 1 Y N N 19.371 0.764 -11.022 1.116 -0.646 -0.168 CBA 2Y7 13 2Y7 NAO NAO N 0 1 Y N N 18.456 0.867 -10.058 -0.127 -0.282 -0.306 NAO 2Y7 14 2Y7 SAS SAS S 0 1 Y N N 19.466 -0.889 -11.472 1.178 -2.382 0.124 SAS 2Y7 15 2Y7 CAV CAV C 0 1 Y N N 18.379 -1.382 -10.414 -0.581 -2.455 0.035 CAV 2Y7 16 2Y7 CAB CAB C 0 1 N N N 17.929 -2.841 -10.201 -1.423 -3.695 0.193 CAB 2Y7 17 2Y7 CBB CBB C 0 1 Y N N 17.911 -0.331 -9.742 -1.039 -1.221 -0.201 CBB 2Y7 18 2Y7 CBC CBC C 0 1 N N S 16.838 -0.529 -8.672 -2.511 -0.927 -0.339 CBC 2Y7 19 2Y7 CAC CAC C 0 1 N N N 15.894 0.688 -8.617 -2.849 -0.701 -1.814 CAC 2Y7 20 2Y7 SAR SAR S 0 1 N N N 17.623 -0.846 -7.094 -2.921 0.559 0.609 SAR 2Y7 21 2Y7 C2 C2 C 0 1 Y N N 16.304 -1.282 -6.135 -4.670 0.581 0.402 C2 2Y7 22 2Y7 N3 N3 N 0 1 Y N N 15.183 -1.877 -6.618 -5.248 -0.377 -0.309 N3 2Y7 23 2Y7 N1 N1 N 0 1 Y N N 16.429 -1.002 -4.838 -5.375 1.551 0.965 N1 2Y7 24 2Y7 C6 C6 C 0 1 Y N N 15.461 -1.306 -3.976 -6.698 1.600 0.830 C6 2Y7 25 2Y7 NAD NAD N 0 1 N N N 15.644 -1.022 -2.707 -7.428 2.619 1.423 NAD 2Y7 26 2Y7 C5 C5 C 0 1 Y N N 14.292 -1.916 -4.415 -7.340 0.614 0.086 C5 2Y7 27 2Y7 C4 C4 C 0 1 Y N N 14.173 -2.199 -5.768 -6.567 -0.393 -0.486 C4 2Y7 28 2Y7 NAE NAE N 0 1 N N N 13.078 -2.780 -6.213 -7.164 -1.398 -1.231 NAE 2Y7 29 2Y7 H1 H1 H 0 1 N N N 19.744 7.841 -11.882 8.065 -1.355 -0.505 H1 2Y7 30 2Y7 H2 H2 H 0 1 N N N 17.967 7.602 -11.762 7.613 -2.769 0.477 H2 2Y7 31 2Y7 H3 H3 H 0 1 N N N 18.181 5.387 -11.136 5.608 -1.870 -0.604 H3 2Y7 32 2Y7 H4 H4 H 0 1 N N N 19.639 5.711 -10.138 5.509 -1.570 1.148 H4 2Y7 33 2Y7 H5 H5 H 0 1 N N N 18.724 3.337 -10.995 3.718 -1.315 0.098 H5 2Y7 34 2Y7 H6 H6 H 0 1 N N N 23.666 5.639 -14.747 6.234 4.702 -0.772 H6 2Y7 35 2Y7 H7 H7 H 0 1 N N N 24.100 4.166 -13.815 4.772 4.261 -1.686 H7 2Y7 36 2Y7 H8 H8 H 0 1 N N N 23.005 4.042 -15.234 4.671 4.554 0.067 H8 2Y7 37 2Y7 H9 H9 H 0 1 N N N 22.805 2.226 -13.513 3.061 3.507 -0.755 H9 2Y7 38 2Y7 H10 H10 H 0 1 N N N 21.527 0.433 -12.409 1.112 2.014 -0.618 H10 2Y7 39 2Y7 H11 H11 H 0 1 N N N 18.474 -3.498 -10.894 -0.775 -4.553 0.373 H11 2Y7 40 2Y7 H12 H12 H 0 1 N N N 18.142 -3.143 -9.165 -2.101 -3.568 1.038 H12 2Y7 41 2Y7 H13 H13 H 0 1 N N N 16.849 -2.923 -10.392 -2.001 -3.859 -0.716 H13 2Y7 42 2Y7 H14 H14 H 0 1 N N N 16.251 -1.428 -8.911 -3.087 -1.771 0.041 H14 2Y7 43 2Y7 H15 H15 H 0 1 N N N 15.130 0.526 -7.842 -2.272 0.142 -2.194 H15 2Y7 44 2Y7 H16 H16 H 0 1 N N N 16.474 1.591 -8.377 -2.602 -1.596 -2.385 H16 2Y7 45 2Y7 H17 H17 H 0 1 N N N 15.404 0.816 -9.593 -3.913 -0.488 -1.914 H17 2Y7 46 2Y7 H18 H18 H 0 1 N N N 16.540 -0.595 -2.586 -6.974 3.303 1.940 H18 2Y7 47 2Y7 H19 H19 H 0 1 N N N 14.931 -0.392 -2.400 -8.392 2.648 1.320 H19 2Y7 48 2Y7 H20 H20 H 0 1 N N N 13.500 -2.162 -3.724 -8.412 0.627 -0.041 H20 2Y7 49 2Y7 H21 H21 H 0 1 N N N 13.150 -2.915 -7.201 -6.619 -2.097 -1.627 H21 2Y7 50 2Y7 H22 H22 H 0 1 N N N 12.965 -3.666 -5.763 -8.125 -1.403 -1.356 H22 2Y7 51 # # 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 2Y7 CAA OAP SING N N 1 2Y7 OAP CAX SING N N 2 2Y7 CAH CAX DOUB Y N 3 2Y7 CAH CAG SING Y N 4 2Y7 CAX CAY SING Y N 5 2Y7 CAG CAW DOUB Y N 6 2Y7 CAY OAQ SING N N 7 2Y7 CAY CAJ DOUB Y N 8 2Y7 OAQ CAL SING N N 9 2Y7 CAW CAJ SING Y N 10 2Y7 CAW CBA SING N N 11 2Y7 SAS CBA SING Y N 12 2Y7 SAS CAV SING Y N 13 2Y7 CAK CAL SING N N 14 2Y7 CAK FAF SING N N 15 2Y7 CBA NAO DOUB Y N 16 2Y7 CAV CAB SING N N 17 2Y7 CAV CBB DOUB Y N 18 2Y7 NAO CBB SING Y N 19 2Y7 CBB CBC SING N N 20 2Y7 CBC CAC SING N N 21 2Y7 CBC SAR SING N N 22 2Y7 SAR C2 SING N N 23 2Y7 N3 C2 DOUB Y N 24 2Y7 N3 C4 SING Y N 25 2Y7 NAE C4 SING N N 26 2Y7 C2 N1 SING Y N 27 2Y7 C4 C5 DOUB Y N 28 2Y7 N1 C6 DOUB Y N 29 2Y7 C5 C6 SING Y N 30 2Y7 C6 NAD SING N N 31 2Y7 CAK H1 SING N N 32 2Y7 CAK H2 SING N N 33 2Y7 CAL H3 SING N N 34 2Y7 CAL H4 SING N N 35 2Y7 CAJ H5 SING N N 36 2Y7 CAA H6 SING N N 37 2Y7 CAA H7 SING N N 38 2Y7 CAA H8 SING N N 39 2Y7 CAH H9 SING N N 40 2Y7 CAG H10 SING N N 41 2Y7 CAB H11 SING N N 42 2Y7 CAB H12 SING N N 43 2Y7 CAB H13 SING N N 44 2Y7 CBC H14 SING N N 45 2Y7 CAC H15 SING N N 46 2Y7 CAC H16 SING N N 47 2Y7 CAC H17 SING N N 48 2Y7 NAD H18 SING N N 49 2Y7 NAD H19 SING N N 50 2Y7 C5 H20 SING N N 51 2Y7 NAE H21 SING N N 52 2Y7 NAE H22 SING N N 53 # # 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 2Y7 SMILES ACDLabs 12.01 "FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C" 2Y7 InChI InChI 1.03 "InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m0/s1" 2Y7 InChIKey InChI 1.03 PLRSHXVGFPURIR-NSHDSACASA-N 2Y7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@H](C)Sc3nc(N)cc(N)n3" 2Y7 SMILES CACTVS 3.385 "COc1ccc(cc1OCCF)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3" 2Y7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@H](C)Sc3nc(cc(n3)N)N" 2Y7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)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 2Y7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" 2Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(1S)-1-[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2Y7 "Create component" 2014-04-10 RCSB 2Y7 "Modify name" 2014-04-11 RCSB 2Y7 "Modify synonyms" 2014-04-11 RCSB 2Y7 "Initial release" 2014-11-05 RCSB 2Y7 "Other modification" 2020-05-27 RCSB 2Y7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2Y7 _pdbx_chem_comp_synonyms.name "2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##