data_2Y1 # _chem_comp.id 2Y1 _chem_comp.name "(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 F N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _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 463.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Y1 _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 4Q1D _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 2Y1 FAF FAF F 0 1 N N N 7.364 35.175 0.649 8.308 -1.346 0.593 FAF 2Y1 1 2Y1 CAL CAL C 0 1 N N N 7.503 35.833 -0.551 7.583 -1.666 -0.560 CAL 2Y1 2 2Y1 CAM CAM C 0 1 N N N 8.873 35.436 -1.089 6.125 -1.236 -0.381 CAM 2Y1 3 2Y1 OAS OAS O 0 1 N N N 8.932 35.972 -2.409 6.058 0.187 -0.274 OAS 2Y1 4 2Y1 CAZ CAZ C 0 1 Y N N 10.174 35.734 -2.999 4.825 0.736 -0.110 CAZ 2Y1 5 2Y1 CAJ CAJ C 0 1 Y N N 10.607 34.441 -3.257 3.708 -0.077 -0.053 CAJ 2Y1 6 2Y1 CAY CAY C 0 1 Y N N 10.962 36.832 -3.340 4.687 2.118 0.007 CAY 2Y1 7 2Y1 OAR OAR O 0 1 N N N 10.448 38.095 -3.052 5.786 2.915 -0.044 OAR 2Y1 8 2Y1 CAB CAB C 0 1 N N N 10.998 39.196 -3.812 5.573 4.323 0.083 CAB 2Y1 9 2Y1 CAH CAH C 0 1 Y N N 12.209 36.641 -3.937 3.431 2.681 0.176 CAH 2Y1 10 2Y1 CAG CAG C 0 1 Y N N 12.648 35.355 -4.190 2.312 1.875 0.228 CAG 2Y1 11 2Y1 CAX CAX C 0 1 Y N N 11.841 34.278 -3.861 2.443 0.490 0.116 CAX 2Y1 12 2Y1 CBC CBC C 0 1 Y N N 12.318 32.994 -4.110 1.246 -0.375 0.172 CBC 2Y1 13 2Y1 NAQ NAQ N 0 1 Y N N 12.073 31.955 -3.298 0.020 0.041 0.322 NAQ 2Y1 14 2Y1 SAU SAU S 0 1 Y N N 13.269 32.565 -5.410 1.246 -2.131 0.039 SAU 2Y1 15 2Y1 CBB CBB C 0 1 Y N N 13.355 30.942 -4.898 -0.508 -2.140 0.216 CBB 2Y1 16 2Y1 CAN CAN C 0 1 N N N 14.090 29.810 -5.566 -1.390 -3.362 0.212 CAN 2Y1 17 2Y1 CAK CAK C 0 1 N N N 15.553 30.213 -5.598 -1.834 -3.666 -1.220 CAK 2Y1 18 2Y1 CAA CAA C 0 1 N N N 16.036 30.441 -4.142 -2.730 -4.906 -1.223 CAA 2Y1 19 2Y1 CBD CBD C 0 1 Y N N 12.652 30.834 -3.725 -0.921 -0.875 0.349 CBD 2Y1 20 2Y1 CBE CBE C 0 1 N N R 12.485 29.519 -2.989 -2.376 -0.523 0.522 CBE 2Y1 21 2Y1 CAC CAC C 0 1 N N N 12.629 29.693 -1.478 -2.638 -0.141 1.980 CAC 2Y1 22 2Y1 SAT SAT S 0 1 N N N 10.877 28.934 -3.499 -2.790 0.874 -0.552 SAT 2Y1 23 2Y1 C2 C2 C 0 1 Y N N 11.168 27.268 -3.825 -4.527 0.972 -0.271 C2 2Y1 24 2Y1 N3 N3 N 0 1 Y N N 10.162 26.391 -3.943 -5.231 1.903 -0.897 N3 2Y1 25 2Y1 N1 N1 N 0 1 Y N N 12.427 26.902 -3.943 -5.096 0.108 0.557 N1 2Y1 26 2Y1 C6 C6 C 0 1 Y N N 12.737 25.631 -4.188 -6.405 0.151 0.793 C6 2Y1 27 2Y1 NAD NAD N 0 1 N N N 14.039 25.304 -4.307 -6.993 -0.756 1.661 NAD 2Y1 28 2Y1 C5 C5 C 0 1 Y N N 11.725 24.668 -4.329 -7.177 1.119 0.157 C5 2Y1 29 2Y1 C4 C4 C 0 1 Y N N 10.415 25.084 -4.178 -6.544 2.006 -0.710 C4 2Y1 30 2Y1 NAE NAE N 0 1 N N N 9.403 24.170 -4.294 -7.273 2.987 -1.365 NAE 2Y1 31 2Y1 H1 H1 H 0 1 N N N 7.452 36.921 -0.399 8.013 -1.145 -1.415 H1 2Y1 32 2Y1 H2 H2 H 0 1 N N N 6.713 35.524 -1.251 7.626 -2.741 -0.730 H2 2Y1 33 2Y1 H3 H3 H 0 1 N N N 8.974 34.341 -1.114 5.542 -1.564 -1.241 H3 2Y1 34 2Y1 H4 H4 H 0 1 N N N 9.671 35.864 -0.464 5.722 -1.688 0.525 H4 2Y1 35 2Y1 H5 H5 H 0 1 N N N 9.999 33.588 -2.994 3.813 -1.148 -0.140 H5 2Y1 36 2Y1 H6 H6 H 0 1 N N N 10.518 40.135 -3.498 4.924 4.666 -0.723 H6 2Y1 37 2Y1 H7 H7 H 0 1 N N N 12.081 39.261 -3.632 5.102 4.534 1.043 H7 2Y1 38 2Y1 H8 H8 H 0 1 N N N 10.813 39.030 -4.884 6.530 4.842 0.025 H8 2Y1 39 2Y1 H9 H9 H 0 1 N N N 12.824 37.489 -4.199 3.328 3.752 0.266 H9 2Y1 40 2Y1 H10 H10 H 0 1 N N N 13.615 35.191 -4.642 1.335 2.316 0.360 H10 2Y1 41 2Y1 H11 H11 H 0 1 N N N 13.713 29.662 -6.589 -0.835 -4.212 0.609 H11 2Y1 42 2Y1 H12 H12 H 0 1 N N N 13.963 28.881 -4.990 -2.267 -3.178 0.833 H12 2Y1 43 2Y1 H13 H13 H 0 1 N N N 16.147 29.414 -6.065 -2.389 -2.816 -1.617 H13 2Y1 44 2Y1 H14 H14 H 0 1 N N N 15.669 31.141 -6.176 -0.957 -3.849 -1.841 H14 2Y1 45 2Y1 H15 H15 H 0 1 N N N 17.096 30.734 -4.148 -3.607 -4.723 -0.602 H15 2Y1 46 2Y1 H16 H16 H 0 1 N N N 15.438 31.239 -3.678 -3.046 -5.123 -2.244 H16 2Y1 47 2Y1 H17 H17 H 0 1 N N N 15.916 29.511 -3.566 -2.175 -5.756 -0.826 H17 2Y1 48 2Y1 H18 H18 H 0 1 N N N 13.222 28.788 -3.353 -2.992 -1.381 0.254 H18 2Y1 49 2Y1 H19 H19 H 0 1 N N N 12.502 28.719 -0.982 -2.022 0.717 2.247 H19 2Y1 50 2Y1 H20 H20 H 0 1 N N N 13.628 30.093 -1.249 -3.691 0.114 2.105 H20 2Y1 51 2Y1 H21 H21 H 0 1 N N N 11.862 30.392 -1.115 -2.389 -0.983 2.626 H21 2Y1 52 2Y1 H22 H22 H 0 1 N N N 14.601 26.122 -4.184 -6.449 -1.428 2.101 H22 2Y1 53 2Y1 H23 H23 H 0 1 N N N 14.278 24.628 -3.610 -7.948 -0.719 1.828 H23 2Y1 54 2Y1 H24 H24 H 0 1 N N N 11.962 23.637 -4.548 -8.241 1.178 0.328 H24 2Y1 55 2Y1 H25 H25 H 0 1 N N N 8.523 24.630 -4.179 -8.229 3.058 -1.222 H25 2Y1 56 2Y1 H26 H26 H 0 1 N N N 9.441 23.744 -5.198 -6.825 3.602 -1.968 H26 2Y1 57 # # 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 2Y1 CAK CAN SING N N 1 2Y1 CAK CAA SING N N 2 2Y1 CAN CBB SING N N 3 2Y1 SAU CBB SING Y N 4 2Y1 SAU CBC SING Y N 5 2Y1 CBB CBD DOUB Y N 6 2Y1 C5 C6 DOUB Y N 7 2Y1 C5 C4 SING Y N 8 2Y1 NAD C6 SING N N 9 2Y1 NAE C4 SING N N 10 2Y1 CAG CAH DOUB Y N 11 2Y1 CAG CAX SING Y N 12 2Y1 C6 N1 SING Y N 13 2Y1 C4 N3 DOUB Y N 14 2Y1 CBC CAX SING N N 15 2Y1 CBC NAQ DOUB Y N 16 2Y1 N1 C2 DOUB Y N 17 2Y1 N3 C2 SING Y N 18 2Y1 CAH CAY SING Y N 19 2Y1 CAX CAJ DOUB Y N 20 2Y1 C2 SAT SING N N 21 2Y1 CAB OAR SING N N 22 2Y1 CBD NAQ SING Y N 23 2Y1 CBD CBE SING N N 24 2Y1 SAT CBE SING N N 25 2Y1 CAY OAR SING N N 26 2Y1 CAY CAZ DOUB Y N 27 2Y1 CAJ CAZ SING Y N 28 2Y1 CAZ OAS SING N N 29 2Y1 CBE CAC SING N N 30 2Y1 OAS CAM SING N N 31 2Y1 CAM CAL SING N N 32 2Y1 CAL FAF SING N N 33 2Y1 CAL H1 SING N N 34 2Y1 CAL H2 SING N N 35 2Y1 CAM H3 SING N N 36 2Y1 CAM H4 SING N N 37 2Y1 CAJ H5 SING N N 38 2Y1 CAB H6 SING N N 39 2Y1 CAB H7 SING N N 40 2Y1 CAB H8 SING N N 41 2Y1 CAH H9 SING N N 42 2Y1 CAG H10 SING N N 43 2Y1 CAN H11 SING N N 44 2Y1 CAN H12 SING N N 45 2Y1 CAK H13 SING N N 46 2Y1 CAK H14 SING N N 47 2Y1 CAA H15 SING N N 48 2Y1 CAA H16 SING N N 49 2Y1 CAA H17 SING N N 50 2Y1 CBE H18 SING N N 51 2Y1 CAC H19 SING N N 52 2Y1 CAC H20 SING N N 53 2Y1 CAC H21 SING N N 54 2Y1 NAD H22 SING N N 55 2Y1 NAD H23 SING N N 56 2Y1 C5 H24 SING N N 57 2Y1 NAE H25 SING N N 58 2Y1 NAE H26 SING N N 59 # # 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 2Y1 SMILES ACDLabs 12.01 "FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)C(Sc3nc(N)cc(n3)N)C" 2Y1 InChI InChI 1.03 "InChI=1S/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)/t12-/m1/s1" 2Y1 InChIKey InChI 1.03 MGRJEGAUWXSZGM-GFCCVEGCSA-N 2Y1 SMILES_CANONICAL CACTVS 3.385 "CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3" 2Y1 SMILES CACTVS 3.385 "CCCc1sc(nc1[CH](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3" 2Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N" 2Y1 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(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 2Y1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" 2Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(1R)-1-[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-propyl-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 2Y1 "Create component" 2014-04-09 RCSB 2Y1 "Modify name" 2014-04-11 RCSB 2Y1 "Modify synonyms" 2014-04-11 RCSB 2Y1 "Initial release" 2015-02-18 RCSB 2Y1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2Y1 _pdbx_chem_comp_synonyms.name "2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##