data_2Y0 # _chem_comp.id 2Y0 _chem_comp.name "N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N6 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 494.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Y0 _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 4Q1B _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 2Y0 CAB CAB C 0 1 N N N -37.708 10.231 3.290 -6.738 3.382 1.411 CAB 2Y0 1 2Y0 SBF SBF S 0 1 N N N -36.446 9.000 3.556 -7.083 2.520 -0.147 SBF 2Y0 2 2Y0 OAE OAE O 0 1 N N N -37.019 7.889 4.446 -8.400 1.987 -0.142 OAE 2Y0 3 2Y0 OAF OAF O 0 1 N N N -35.261 9.643 4.277 -6.602 3.275 -1.251 OAF 2Y0 4 2Y0 NAT NAT N 0 1 N N N -35.840 8.312 2.000 -6.103 1.186 -0.107 NAT 2Y0 5 2Y0 CAM CAM C 0 1 N N N -36.736 8.550 0.848 -6.318 0.149 0.905 CAM 2Y0 6 2Y0 CAN CAN C 0 1 N N N -36.001 9.008 -0.432 -5.555 -1.117 0.510 CAN 2Y0 7 2Y0 OAU OAU O 0 1 N N N -36.937 9.703 -1.297 -4.151 -0.853 0.531 OAU 2Y0 8 2Y0 CAZ CAZ C 0 1 Y N N -36.557 10.516 -2.337 -3.325 -1.880 0.201 CAZ 2Y0 9 2Y0 CAK CAK C 0 1 Y N N -35.227 10.925 -2.580 -1.952 -1.693 0.202 CAK 2Y0 10 2Y0 CAH CAH C 0 1 Y N N -37.581 10.969 -3.170 -3.857 -3.119 -0.130 CAH 2Y0 11 2Y0 CAG CAG C 0 1 Y N N -37.298 11.820 -4.227 -3.021 -4.168 -0.466 CAG 2Y0 12 2Y0 CAI CAI C 0 1 Y N N -35.983 12.221 -4.469 -1.653 -3.991 -0.474 CAI 2Y0 13 2Y0 CBA CBA C 0 1 Y N N -34.928 11.785 -3.656 -1.109 -2.750 -0.137 CBA 2Y0 14 2Y0 CBE CBE C 0 1 Y N N -33.668 12.220 -3.902 0.357 -2.556 -0.144 CBE 2Y0 15 2Y0 NAS NAS N 0 1 Y N N -32.587 11.965 -3.161 0.975 -1.449 0.152 NAS 2Y0 16 2Y0 SAW SAW S 0 1 Y N N -33.208 13.211 -5.140 1.550 -3.789 -0.547 SAW 2Y0 17 2Y0 CBD CBD C 0 1 Y N N -31.687 13.280 -4.734 2.842 -2.624 -0.268 CBD 2Y0 18 2Y0 CAO CAO C 0 1 N N N -30.614 14.047 -5.501 4.318 -2.891 -0.407 CAO 2Y0 19 2Y0 CAL CAL C 0 1 N N N -30.991 15.499 -5.527 4.877 -3.377 0.932 CAL 2Y0 20 2Y0 CAA CAA C 0 1 N N N -29.958 16.239 -6.368 6.376 -3.649 0.791 CAA 2Y0 21 2Y0 CBC CBC C 0 1 Y N N -31.494 12.557 -3.647 2.286 -1.462 0.092 CBC 2Y0 22 2Y0 CAP CAP C 0 1 N N N -30.121 12.382 -3.023 3.114 -0.242 0.406 CAP 2Y0 23 2Y0 SAV SAV S 0 1 N N N -29.328 10.893 -3.772 3.372 0.718 -1.106 SAV 2Y0 24 2Y0 C2 C2 C 0 1 Y N N -27.617 11.358 -3.862 4.339 2.044 -0.465 C2 2Y0 25 2Y0 N3 N3 N 0 1 Y N N -27.257 12.630 -3.752 4.749 3.000 -1.286 N3 2Y0 26 2Y0 N1 N1 N 0 1 Y N N -26.676 10.416 -4.021 4.633 2.063 0.827 N1 2Y0 27 2Y0 C6 C6 C 0 1 Y N N -25.363 10.724 -4.081 5.361 3.049 1.347 C6 2Y0 28 2Y0 NAC NAC N 0 1 N N N -24.458 9.760 -4.246 5.664 3.060 2.699 NAC 2Y0 29 2Y0 C5 C5 C 0 1 Y N N -24.961 12.051 -3.982 5.814 4.067 0.514 C5 2Y0 30 2Y0 C4 C4 C 0 1 Y N N -25.968 12.997 -3.803 5.481 4.017 -0.837 C4 2Y0 31 2Y0 NAD NAD N 0 1 N N N -25.657 14.282 -3.695 5.911 5.010 -1.703 NAD 2Y0 32 2Y0 H1 H1 H 0 1 N N N -38.049 10.623 4.260 -7.347 4.284 1.470 H1 2Y0 33 2Y0 H2 H2 H 0 1 N N N -37.297 11.053 2.686 -6.977 2.727 2.249 H2 2Y0 34 2Y0 H3 H3 H 0 1 N N N -38.558 9.776 2.760 -5.683 3.653 1.451 H3 2Y0 35 2Y0 H4 H4 H 0 1 N N N -35.730 7.325 2.114 -5.386 1.091 -0.754 H4 2Y0 36 2Y0 H5 H5 H 0 1 N N N -37.461 9.328 1.128 -5.957 0.504 1.871 H5 2Y0 37 2Y0 H6 H6 H 0 1 N N N -37.270 7.614 0.625 -7.382 -0.075 0.976 H6 2Y0 38 2Y0 H7 H7 H 0 1 N N N -35.596 8.131 -0.958 -5.785 -1.915 1.215 H7 2Y0 39 2Y0 H8 H8 H 0 1 N N N -35.178 9.685 -0.161 -5.852 -1.421 -0.494 H8 2Y0 40 2Y0 H9 H9 H 0 1 N N N -34.433 10.576 -1.936 -1.537 -0.731 0.463 H9 2Y0 41 2Y0 H10 H10 H 0 1 N N N -38.599 10.655 -2.990 -4.927 -3.264 -0.125 H10 2Y0 42 2Y0 H11 H11 H 0 1 N N N -38.096 12.173 -4.864 -3.441 -5.130 -0.724 H11 2Y0 43 2Y0 H12 H12 H 0 1 N N N -35.775 12.880 -5.299 -1.003 -4.812 -0.737 H12 2Y0 44 2Y0 H13 H13 H 0 1 N N N -30.547 13.663 -6.530 4.479 -3.656 -1.167 H13 2Y0 45 2Y0 H14 H14 H 0 1 N N N -29.642 13.925 -5.001 4.828 -1.974 -0.702 H14 2Y0 46 2Y0 H15 H15 H 0 1 N N N -30.997 15.902 -4.503 4.716 -2.612 1.692 H15 2Y0 47 2Y0 H16 H16 H 0 1 N N N -31.990 15.617 -5.973 4.367 -4.294 1.227 H16 2Y0 48 2Y0 H17 H17 H 0 1 N N N -30.212 17.309 -6.403 6.774 -3.995 1.745 H17 2Y0 49 2Y0 H18 H18 H 0 1 N N N -28.962 16.113 -5.919 6.537 -4.414 0.031 H18 2Y0 50 2Y0 H19 H19 H 0 1 N N N -29.955 15.829 -7.389 6.885 -2.731 0.496 H19 2Y0 51 2Y0 H20 H20 H 0 1 N N N -30.221 12.243 -1.936 2.593 0.371 1.142 H20 2Y0 52 2Y0 H21 H21 H 0 1 N N N -29.506 13.271 -3.223 4.078 -0.552 0.809 H21 2Y0 53 2Y0 H22 H22 H 0 1 N N N -24.920 8.875 -4.306 5.346 2.346 3.274 H22 2Y0 54 2Y0 H23 H23 H 0 1 N N N -23.944 9.926 -5.088 6.195 3.782 3.071 H23 2Y0 55 2Y0 H24 H24 H 0 1 N N N -23.921 12.334 -4.041 6.407 4.880 0.907 H24 2Y0 56 2Y0 H25 H25 H 0 1 N N N -26.493 14.820 -3.584 6.447 5.746 -1.370 H25 2Y0 57 2Y0 H26 H26 H 0 1 N N N -25.066 14.416 -2.899 5.674 4.969 -2.643 H26 2Y0 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 2Y0 CAA CAL SING N N 1 2Y0 CAL CAO SING N N 2 2Y0 CAO CBD SING N N 3 2Y0 SAW CBD SING Y N 4 2Y0 SAW CBE SING Y N 5 2Y0 CBD CBC DOUB Y N 6 2Y0 CAI CAG DOUB Y N 7 2Y0 CAI CBA SING Y N 8 2Y0 NAC C6 SING N N 9 2Y0 CAG CAH SING Y N 10 2Y0 C6 N1 DOUB Y N 11 2Y0 C6 C5 SING Y N 12 2Y0 N1 C2 SING Y N 13 2Y0 C5 C4 DOUB Y N 14 2Y0 CBE CBA SING N N 15 2Y0 CBE NAS DOUB Y N 16 2Y0 C2 SAV SING N N 17 2Y0 C2 N3 DOUB Y N 18 2Y0 C4 N3 SING Y N 19 2Y0 C4 NAD SING N N 20 2Y0 SAV CAP SING N N 21 2Y0 CBA CAK DOUB Y N 22 2Y0 CBC NAS SING Y N 23 2Y0 CBC CAP SING N N 24 2Y0 CAH CAZ DOUB Y N 25 2Y0 CAK CAZ SING Y N 26 2Y0 CAZ OAU SING N N 27 2Y0 OAU CAN SING N N 28 2Y0 CAN CAM SING N N 29 2Y0 CAM NAT SING N N 30 2Y0 NAT SBF SING N N 31 2Y0 CAB SBF SING N N 32 2Y0 SBF OAF DOUB N N 33 2Y0 SBF OAE DOUB N N 34 2Y0 CAB H1 SING N N 35 2Y0 CAB H2 SING N N 36 2Y0 CAB H3 SING N N 37 2Y0 NAT H4 SING N N 38 2Y0 CAM H5 SING N N 39 2Y0 CAM H6 SING N N 40 2Y0 CAN H7 SING N N 41 2Y0 CAN H8 SING N N 42 2Y0 CAK H9 SING N N 43 2Y0 CAH H10 SING N N 44 2Y0 CAG H11 SING N N 45 2Y0 CAI H12 SING N N 46 2Y0 CAO H13 SING N N 47 2Y0 CAO H14 SING N N 48 2Y0 CAL H15 SING N N 49 2Y0 CAL H16 SING N N 50 2Y0 CAA H17 SING N N 51 2Y0 CAA H18 SING N N 52 2Y0 CAA H19 SING N N 53 2Y0 CAP H20 SING N N 54 2Y0 CAP H21 SING N N 55 2Y0 NAC H22 SING N N 56 2Y0 NAC H23 SING N N 57 2Y0 C5 H24 SING N N 58 2Y0 NAD H25 SING N N 59 2Y0 NAD H26 SING N N 60 # # 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 2Y0 SMILES ACDLabs 12.01 "O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C" 2Y0 InChI InChI 1.03 "InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)" 2Y0 InChIKey InChI 1.03 ULNBDBXWVRBZMV-UHFFFAOYSA-N 2Y0 SMILES_CANONICAL CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3" 2Y0 SMILES CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3" 2Y0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N" 2Y0 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(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 2Y0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide" 2Y0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[3-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2Y0 "Create component" 2014-04-09 RCSB 2Y0 "Modify name" 2014-04-11 RCSB 2Y0 "Modify synonyms" 2014-04-11 RCSB 2Y0 "Initial release" 2015-02-18 RCSB 2Y0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2Y0 _pdbx_chem_comp_synonyms.name "N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##