data_2XM # _chem_comp.id 2XM _chem_comp.name "2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _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 477.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XM _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 4Q1C _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 2XM OAE OAE O 0 1 N N N -35.142 6.948 -0.330 4.441 -4.382 1.921 OAE 2XM 1 2XM CAL CAL C 0 1 N N N -36.067 7.676 -1.170 3.653 -4.330 0.730 CAL 2XM 2 2XM CAN CAN C 0 1 N N N -35.331 8.847 -1.817 3.106 -2.913 0.541 CAN 2XM 3 2XM OAU OAU O 0 1 N N N -36.275 9.911 -2.035 4.190 -2.010 0.317 OAU 2XM 4 2XM CBC CBC C 0 1 Y N N -35.851 10.887 -2.907 3.874 -0.701 0.129 CBC 2XM 5 2XM CAI CAI C 0 1 Y N N -34.511 11.237 -3.066 2.552 -0.297 0.160 CAI 2XM 6 2XM CBB CBB C 0 1 Y N N -36.836 11.567 -3.607 4.883 0.235 -0.090 CBB 2XM 7 2XM OAT OAT O 0 1 N N N -38.118 11.157 -3.375 6.183 -0.163 -0.116 OAT 2XM 8 2XM CAM CAM C 0 1 N N N -39.169 11.996 -3.794 7.166 0.848 -0.345 CAM 2XM 9 2XM CAK CAK C 0 1 N N N -39.993 11.042 -4.654 8.559 0.216 -0.340 CAK 2XM 10 2XM OAD OAD O 0 1 N N N -40.526 9.990 -3.833 8.678 -0.684 -1.444 OAD 2XM 11 2XM CAG CAG C 0 1 Y N N -36.491 12.584 -4.482 4.564 1.571 -0.281 CAG 2XM 12 2XM CAF CAF C 0 1 Y N N -35.146 12.905 -4.632 3.247 1.979 -0.256 CAF 2XM 13 2XM CAZ CAZ C 0 1 Y N N -34.148 12.235 -3.944 2.232 1.048 -0.032 CAZ 2XM 14 2XM CBF CBF C 0 1 Y N N -32.853 12.586 -4.091 0.819 1.484 -0.005 CBF 2XM 15 2XM NAS NAS N 0 1 Y N N -31.913 12.188 -3.264 -0.207 0.708 0.194 NAS 2XM 16 2XM SAW SAW S 0 1 Y N N -32.193 13.546 -5.221 0.255 3.138 -0.229 SAW 2XM 17 2XM CBE CBE C 0 1 Y N N -30.705 13.460 -4.634 -1.409 2.592 -0.029 CBE 2XM 18 2XM CAO CAO C 0 1 N N N -29.550 14.197 -5.235 -2.637 3.464 -0.083 CAO 2XM 19 2XM CAJ CAJ C 0 1 N N N -29.463 15.362 -4.264 -2.955 3.984 1.319 CAJ 2XM 20 2XM CAA CAA C 0 1 N N N -28.616 16.485 -4.841 -4.202 4.869 1.264 CAA 2XM 21 2XM CBD CBD C 0 1 Y N N -30.700 12.656 -3.560 -1.393 1.273 0.184 CBD 2XM 22 2XM CAP CAP C 0 1 N N N -29.510 12.289 -2.706 -2.658 0.482 0.397 CAP 2XM 23 2XM SAV SAV S 0 1 N N N -28.658 10.741 -3.276 -3.277 -0.108 -1.199 SAV 2XM 24 2XM C2 C2 C 0 1 Y N N -27.005 11.152 -3.636 -4.717 -0.973 -0.668 C2 2XM 25 2XM N3 N3 N 0 1 Y N N -26.136 10.169 -3.936 -5.479 -1.573 -1.571 N3 2XM 26 2XM N1 N1 N 0 1 Y N N -26.626 12.419 -3.648 -5.006 -1.013 0.625 N1 2XM 27 2XM C6 C6 C 0 1 Y N N -25.345 12.741 -3.946 -6.086 -1.657 1.062 C6 2XM 28 2XM NAB NAB N 0 1 N N N -24.983 14.015 -3.966 -6.382 -1.693 2.416 NAB 2XM 29 2XM C5 C5 C 0 1 Y N N -24.421 11.751 -4.228 -6.913 -2.294 0.142 C5 2XM 30 2XM C4 C4 C 0 1 Y N N -24.858 10.435 -4.208 -6.574 -2.236 -1.206 C4 2XM 31 2XM NAC NAC N 0 1 N N N -24.022 9.423 -4.447 -7.369 -2.856 -2.158 NAC 2XM 32 2XM H1 H1 H 0 1 N N N -35.591 6.217 0.077 4.820 -5.252 2.103 H1 2XM 33 2XM H2 H2 H 0 1 N N N -36.900 8.055 -0.560 4.271 -4.597 -0.127 H2 2XM 34 2XM H3 H3 H 0 1 N N N -36.459 7.009 -1.952 2.823 -5.031 0.812 H3 2XM 35 2XM H4 H4 H 0 1 N N N -34.900 8.530 -2.778 2.434 -2.894 -0.316 H4 2XM 36 2XM H5 H5 H 0 1 N N N -34.527 9.194 -1.151 2.562 -2.612 1.436 H5 2XM 37 2XM H6 H6 H 0 1 N N N -33.751 10.722 -2.497 1.770 -1.021 0.333 H6 2XM 38 2XM H7 H7 H 0 1 N N N -38.794 12.846 -4.383 6.984 1.320 -1.311 H7 2XM 39 2XM H8 H8 H 0 1 N N N -39.750 12.370 -2.938 7.105 1.599 0.443 H8 2XM 40 2XM H9 H9 H 0 1 N N N -39.352 10.607 -5.435 9.314 0.998 -0.426 H9 2XM 41 2XM H10 H10 H 0 1 N N N -40.820 11.594 -5.124 8.707 -0.331 0.592 H10 2XM 42 2XM H11 H11 H 0 1 N N N -41.039 9.397 -4.370 9.538 -1.122 -1.503 H11 2XM 43 2XM H12 H12 H 0 1 N N N -37.250 13.116 -5.036 5.349 2.293 -0.450 H12 2XM 44 2XM H13 H13 H 0 1 N N N -34.871 13.702 -5.307 3.001 3.020 -0.405 H13 2XM 45 2XM H14 H14 H 0 1 N N N -28.631 13.592 -5.233 -2.455 4.306 -0.751 H14 2XM 46 2XM H15 H15 H 0 1 N N N -29.766 14.533 -6.260 -3.480 2.881 -0.455 H15 2XM 47 2XM H16 H16 H 0 1 N N N -30.476 15.741 -4.064 -3.137 3.142 1.987 H16 2XM 48 2XM H17 H17 H 0 1 N N N -29.009 15.015 -3.324 -2.112 4.567 1.691 H17 2XM 49 2XM H18 H18 H 0 1 N N N -28.568 17.316 -4.121 -5.045 4.287 0.892 H18 2XM 50 2XM H19 H19 H 0 1 N N N -27.600 16.113 -5.040 -4.429 5.240 2.264 H19 2XM 51 2XM H20 H20 H 0 1 N N N -29.067 16.839 -5.780 -4.020 5.712 0.597 H20 2XM 52 2XM H21 H21 H 0 1 N N N -28.788 13.118 -2.736 -2.450 -0.371 1.043 H21 2XM 53 2XM H22 H22 H 0 1 N N N -29.854 12.140 -1.672 -3.410 1.117 0.866 H22 2XM 54 2XM H23 H23 H 0 1 N N N -25.770 14.589 -3.741 -5.800 -1.246 3.052 H23 2XM 55 2XM H24 H24 H 0 1 N N N -24.258 14.166 -3.294 -7.170 -2.164 2.728 H24 2XM 56 2XM H25 H25 H 0 1 N N N -23.394 11.995 -4.456 -7.796 -2.825 0.468 H25 2XM 57 2XM H26 H26 H 0 1 N N N -24.518 8.557 -4.381 -8.168 -3.334 -1.885 H26 2XM 58 2XM H27 H27 H 0 1 N N N -23.638 9.518 -5.366 -7.127 -2.811 -3.096 H27 2XM 59 # # 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 2XM CAO CBE SING N N 1 2XM CAO CAJ SING N N 2 2XM SAW CBE SING Y N 3 2XM SAW CBF SING Y N 4 2XM CAA CAJ SING N N 5 2XM CAK OAD SING N N 6 2XM CAK CAM SING N N 7 2XM CBE CBD DOUB Y N 8 2XM CAF CAG DOUB Y N 9 2XM CAF CAZ SING Y N 10 2XM CAG CBB SING Y N 11 2XM NAC C4 SING N N 12 2XM C5 C4 DOUB Y N 13 2XM C5 C6 SING Y N 14 2XM C4 N3 SING Y N 15 2XM CBF CAZ SING N N 16 2XM CBF NAS DOUB Y N 17 2XM NAB C6 SING N N 18 2XM C6 N1 DOUB Y N 19 2XM CAZ CAI DOUB Y N 20 2XM N3 C2 DOUB Y N 21 2XM CAM OAT SING N N 22 2XM N1 C2 SING Y N 23 2XM C2 SAV SING N N 24 2XM CBB OAT SING N N 25 2XM CBB CBC DOUB Y N 26 2XM CBD NAS SING Y N 27 2XM CBD CAP SING N N 28 2XM SAV CAP SING N N 29 2XM CAI CBC SING Y N 30 2XM CBC OAU SING N N 31 2XM OAU CAN SING N N 32 2XM CAN CAL SING N N 33 2XM CAL OAE SING N N 34 2XM OAE H1 SING N N 35 2XM CAL H2 SING N N 36 2XM CAL H3 SING N N 37 2XM CAN H4 SING N N 38 2XM CAN H5 SING N N 39 2XM CAI H6 SING N N 40 2XM CAM H7 SING N N 41 2XM CAM H8 SING N N 42 2XM CAK H9 SING N N 43 2XM CAK H10 SING N N 44 2XM OAD H11 SING N N 45 2XM CAG H12 SING N N 46 2XM CAF H13 SING N N 47 2XM CAO H14 SING N N 48 2XM CAO H15 SING N N 49 2XM CAJ H16 SING N N 50 2XM CAJ H17 SING N N 51 2XM CAA H18 SING N N 52 2XM CAA H19 SING N N 53 2XM CAA H20 SING N N 54 2XM CAP H21 SING N N 55 2XM CAP H22 SING N N 56 2XM NAB H23 SING N N 57 2XM NAB H24 SING N N 58 2XM C5 H25 SING N N 59 2XM NAC H26 SING N N 60 2XM NAC H27 SING N N 61 # # 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 2XM SMILES ACDLabs 12.01 "OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3" 2XM InChI InChI 1.03 "InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)" 2XM InChIKey InChI 1.03 SVAHOUYXRPNIPY-UHFFFAOYSA-N 2XM SMILES_CANONICAL CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3" 2XM SMILES CACTVS 3.385 "CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3" 2XM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N" 2XM SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)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 2XM "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol" 2XM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-(2-hydroxyethyloxy)phenoxy]ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XM "Create component" 2014-04-08 RCSB 2XM "Modify name" 2014-04-21 RCSB 2XM "Modify synonyms" 2014-04-21 RCSB 2XM "Initial release" 2014-11-05 RCSB 2XM "Other modification" 2020-05-30 RCSB 2XM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2XM _pdbx_chem_comp_synonyms.name "2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##