data_2XL # _chem_comp.id 2XL _chem_comp.name "5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _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 403.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XL _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 4Q19 _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 2XL CAB CAB C 0 1 N N N -38.903 10.787 -4.413 8.177 -0.973 -0.222 CAB 2XL 1 2XL OAP OAP O 0 1 N N N -37.986 10.679 -3.302 7.048 -1.765 0.154 OAP 2XL 2 2XL CAX CAX C 0 1 Y N N -36.712 11.143 -3.540 5.828 -1.167 0.096 CAX 2XL 3 2XL CAU CAU C 0 1 Y N N -35.667 10.493 -2.865 4.686 -1.883 0.449 CAU 2XL 4 2XL CAI CAI C 0 1 Y N N -34.354 10.900 -3.034 3.445 -1.276 0.391 CAI 2XL 5 2XL OAE OAE O 0 1 N N N -35.943 9.477 -2.004 4.792 -3.178 0.848 OAE 2XL 6 2XL CAG CAG C 0 1 Y N N -36.426 12.216 -4.394 5.724 0.156 -0.307 CAG 2XL 7 2XL CAF CAF C 0 1 Y N N -35.093 12.614 -4.563 4.489 0.767 -0.366 CAF 2XL 8 2XL CAV CAV C 0 1 Y N N -34.051 11.934 -3.891 3.340 0.054 -0.020 CAV 2XL 9 2XL CBA CBA C 0 1 Y N N -32.766 12.281 -3.991 2.016 0.707 -0.084 CBA 2XL 10 2XL NAO NAO N 0 1 Y N N -31.822 11.976 -3.102 0.880 0.144 0.215 NAO 2XL 11 2XL SAR SAR S 0 1 Y N N -32.108 13.101 -5.114 1.721 2.376 -0.568 SAR 2XL 12 2XL CAZ CAZ C 0 1 Y N N -30.678 13.153 -4.602 -0.007 2.139 -0.313 CAZ 2XL 13 2XL CAK CAK C 0 1 N N N -29.525 13.864 -5.335 -1.081 3.176 -0.521 CAK 2XL 14 2XL CAJ CAJ C 0 1 N N N -29.675 15.351 -5.130 -1.300 3.950 0.781 CAJ 2XL 15 2XL CAA CAA C 0 1 N N N -28.852 15.767 -3.887 -2.391 5.002 0.570 CAA 2XL 16 2XL CAY CAY C 0 1 Y N N -30.640 12.505 -3.444 -0.201 0.882 0.099 CAY 2XL 17 2XL CAL CAL C 0 1 N N N -29.393 12.298 -2.631 -1.574 0.345 0.410 CAL 2XL 18 2XL SAQ SAQ S 0 1 N N N -28.680 10.679 -3.105 -2.293 -0.376 -1.086 SAQ 2XL 19 2XL C2 C2 C 0 1 Y N N -27.016 11.049 -3.503 -3.848 -0.910 -0.451 C2 2XL 20 2XL N3 N3 N 0 1 Y N N -26.197 10.025 -3.884 -4.132 -0.695 0.825 N3 2XL 21 2XL N1 N1 N 0 1 Y N N -26.570 12.297 -3.397 -4.704 -1.512 -1.264 N1 2XL 22 2XL C6 C6 C 0 1 Y N N -25.268 12.543 -3.705 -5.887 -1.929 -0.820 C6 2XL 23 2XL NAC NAC N 0 1 N N N -24.796 13.784 -3.624 -6.777 -2.558 -1.676 NAC 2XL 24 2XL C5 C5 C 0 1 Y N N -24.401 11.510 -4.088 -6.219 -1.725 0.516 C5 2XL 25 2XL C4 C4 C 0 1 Y N N -24.905 10.209 -4.190 -5.299 -1.079 1.337 C4 2XL 26 2XL NAD NAD N 0 1 N N N -24.123 9.160 -4.541 -5.587 -0.854 2.674 NAD 2XL 27 2XL H1 H1 H 0 1 N N N -39.886 10.391 -4.118 8.245 -0.105 0.433 H1 2XL 28 2XL H2 H2 H 0 1 N N N -39.006 11.843 -4.702 9.085 -1.569 -0.131 H2 2XL 29 2XL H3 H3 H 0 1 N N N -38.516 10.209 -5.265 8.061 -0.642 -1.253 H3 2XL 30 2XL H4 H4 H 0 1 N N N -33.564 10.404 -2.491 2.559 -1.829 0.664 H4 2XL 31 2XL H5 H5 H 0 1 N N N -35.133 9.147 -1.633 4.914 -3.287 1.801 H5 2XL 32 2XL H6 H6 H 0 1 N N N -37.221 12.729 -4.915 6.612 0.709 -0.576 H6 2XL 33 2XL H7 H7 H 0 1 N N N -34.860 13.446 -5.211 4.411 1.797 -0.681 H7 2XL 34 2XL H8 H8 H 0 1 N N N -29.568 13.631 -6.409 -0.772 3.866 -1.306 H8 2XL 35 2XL H9 H9 H 0 1 N N N -28.561 13.528 -4.925 -2.009 2.684 -0.812 H9 2XL 36 2XL H10 H10 H 0 1 N N N -29.303 15.886 -6.016 -1.609 3.260 1.566 H10 2XL 37 2XL H11 H11 H 0 1 N N N -30.735 15.598 -4.971 -0.372 4.441 1.073 H11 2XL 38 2XL H12 H12 H 0 1 N N N -28.953 16.850 -3.726 -3.319 4.511 0.279 H12 2XL 39 2XL H13 H13 H 0 1 N N N -29.225 15.229 -3.003 -2.547 5.554 1.497 H13 2XL 40 2XL H14 H14 H 0 1 N N N -27.793 15.517 -4.048 -2.082 5.693 -0.215 H14 2XL 41 2XL H15 H15 H 0 1 N N N -28.671 13.101 -2.841 -1.498 -0.421 1.183 H15 2XL 42 2XL H16 H16 H 0 1 N N N -29.640 12.299 -1.559 -2.210 1.156 0.765 H16 2XL 43 2XL H17 H17 H 0 1 N N N -25.525 14.400 -3.325 -6.539 -2.697 -2.606 H17 2XL 44 2XL H18 H18 H 0 1 N N N -24.045 13.812 -2.964 -7.638 -2.859 -1.346 H18 2XL 45 2XL H19 H19 H 0 1 N N N -23.362 11.715 -4.301 -7.173 -2.052 0.905 H19 2XL 46 2XL H20 H20 H 0 1 N N N -24.664 8.319 -4.522 -6.434 -1.148 3.044 H20 2XL 47 2XL H21 H21 H 0 1 N N N -23.765 9.305 -5.463 -4.941 -0.404 3.240 H21 2XL 48 # # 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 2XL CAK CAJ SING N N 1 2XL CAK CAZ SING N N 2 2XL CAJ CAA SING N N 3 2XL SAR CAZ SING Y N 4 2XL SAR CBA SING Y N 5 2XL CAZ CAY DOUB Y N 6 2XL CAF CAG DOUB Y N 7 2XL CAF CAV SING Y N 8 2XL NAD C4 SING N N 9 2XL CAB OAP SING N N 10 2XL CAG CAX SING Y N 11 2XL C4 C5 DOUB Y N 12 2XL C4 N3 SING Y N 13 2XL C5 C6 SING Y N 14 2XL CBA CAV SING N N 15 2XL CBA NAO DOUB Y N 16 2XL CAV CAI DOUB Y N 17 2XL N3 C2 DOUB Y N 18 2XL C6 NAC SING N N 19 2XL C6 N1 DOUB Y N 20 2XL CAX OAP SING N N 21 2XL CAX CAU DOUB Y N 22 2XL C2 N1 SING Y N 23 2XL C2 SAQ SING N N 24 2XL CAY NAO SING Y N 25 2XL CAY CAL SING N N 26 2XL SAQ CAL SING N N 27 2XL CAI CAU SING Y N 28 2XL CAU OAE SING N N 29 2XL CAB H1 SING N N 30 2XL CAB H2 SING N N 31 2XL CAB H3 SING N N 32 2XL CAI H4 SING N N 33 2XL OAE H5 SING N N 34 2XL CAG H6 SING N N 35 2XL CAF H7 SING N N 36 2XL CAK H8 SING N N 37 2XL CAK H9 SING N N 38 2XL CAJ H10 SING N N 39 2XL CAJ H11 SING N N 40 2XL CAA H12 SING N N 41 2XL CAA H13 SING N N 42 2XL CAA H14 SING N N 43 2XL CAL H15 SING N N 44 2XL CAL H16 SING N N 45 2XL NAC H17 SING N N 46 2XL NAC H18 SING N N 47 2XL C5 H19 SING N N 48 2XL NAD H20 SING N N 49 2XL NAD H21 SING N N 50 # # 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 2XL SMILES ACDLabs 12.01 "n1c(c(sc1c2cc(O)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N" 2XL InChI InChI 1.03 "InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)" 2XL InChIKey InChI 1.03 UFTDEMPMKXDHOK-UHFFFAOYSA-N 2XL SMILES_CANONICAL CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3" 2XL SMILES CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3" 2XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n3)N)N" 2XL SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)O)OC)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 2XL "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol" 2XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XL "Create component" 2014-04-08 RCSB 2XL "Modify name" 2014-04-10 RCSB 2XL "Modify synonyms" 2014-04-10 RCSB 2XL "Initial release" 2014-11-05 RCSB 2XL "Other modification" 2020-05-30 RCSB 2XL "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2XL _pdbx_chem_comp_synonyms.name "5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##