data_1NN # _chem_comp.id 1NN _chem_comp.name "2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-05 _chem_comp.pdbx_modified_date 2014-01-17 _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 435.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NN _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 4JLM _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 1NN FAE FAE F 0 1 N N N -34.997 7.102 0.914 4.717 -4.579 1.334 FAE 1NN 1 1NN CAJ CAJ C 0 1 N N N -35.971 7.988 0.527 3.900 -4.406 0.211 CAJ 1NN 2 1NN CAL CAL C 0 1 N N N -35.442 8.727 -0.687 3.420 -2.955 0.149 CAL 1NN 3 1NN OAR OAR O 0 1 N N N -36.560 8.991 -1.534 4.538 -2.092 -0.061 OAR 1NN 4 1NN CAZ CAZ C 0 1 Y N N -36.237 9.982 -2.393 4.283 -0.758 -0.141 CAZ 1NN 5 1NN CAI CAI C 0 1 Y N N -34.901 10.348 -2.635 2.986 -0.294 -0.020 CAI 1NN 6 1NN CAY CAY C 0 1 Y N N -37.318 10.602 -3.041 5.328 0.141 -0.340 CAY 1NN 7 1NN OAQ OAQ O 0 1 N N N -38.584 10.176 -2.742 6.603 -0.316 -0.454 OAQ 1NN 8 1NN CAB CAB C 0 1 N N N -39.613 10.969 -3.403 7.627 0.660 -0.656 CAB 1NN 9 1NN CAG CAG C 0 1 Y N N -37.087 11.627 -3.954 5.071 1.501 -0.421 CAG 1NN 10 1NN CAF CAF C 0 1 Y N N -35.773 12.012 -4.190 3.779 1.970 -0.306 CAF 1NN 11 1NN CAW CAW C 0 1 Y N N -34.700 11.378 -3.564 2.727 1.075 -0.102 CAW 1NN 12 1NN CBC CBC C 0 1 Y N N -33.489 11.846 -3.851 1.342 1.576 0.021 CBC 1NN 13 1NN NAP NAP N 0 1 Y N N -32.360 11.626 -3.148 0.286 0.838 0.212 NAP 1NN 14 1NN SAT SAT S 0 1 Y N N -33.207 12.870 -5.086 0.855 3.267 -0.059 SAT 1NN 15 1NN CBB CBB C 0 1 Y N N -31.606 13.036 -4.761 -0.825 2.789 0.179 CBB 1NN 16 1NN CAK CAK C 0 1 N N N -30.703 13.903 -5.663 -2.007 3.721 0.243 CAK 1NN 17 1NN CAA CAA C 0 1 N N N -29.809 14.854 -4.852 -2.239 4.153 1.692 CAA 1NN 18 1NN CBA CBA C 0 1 Y N N -31.298 12.269 -3.675 -0.869 1.459 0.297 CBA 1NN 19 1NN CAM CAM C 0 1 N N N -29.903 12.110 -3.028 -2.163 0.717 0.512 CAM 1NN 20 1NN SAS SAS S 0 1 N N N -29.063 10.460 -3.247 -2.878 0.276 -1.091 SAS 1NN 21 1NN C2 C2 C 0 1 Y N N -27.390 10.917 -3.599 -4.337 -0.556 -0.556 C2 1NN 22 1NN N3 N3 N 0 1 Y N N -26.974 12.176 -3.539 -5.167 -1.050 -1.463 N3 1NN 23 1NN N1 N1 N 0 1 Y N N -26.504 9.953 -3.920 -4.573 -0.675 0.742 N1 1NN 24 1NN C6 C6 C 0 1 Y N N -25.221 10.213 -4.176 -5.661 -1.301 1.182 C6 1NN 25 1NN NAC NAC N 0 1 N N N -24.417 9.202 -4.476 -5.898 -1.426 2.543 NAC 1NN 26 1NN C5 C5 C 0 1 Y N N -24.756 11.515 -4.130 -6.557 -1.834 0.259 C5 1NN 27 1NN C4 C4 C 0 1 Y N N -25.694 12.496 -3.822 -6.278 -1.684 -1.096 C4 1NN 28 1NN NAD NAD N 0 1 N N N -25.300 13.752 -3.753 -7.141 -2.198 -2.051 NAD 1NN 29 1NN H1 H1 H 0 1 N N N -36.180 8.699 1.340 4.466 -4.641 -0.690 H1 1NN 30 1NN H2 H2 H 0 1 N N N -36.893 7.446 0.268 3.039 -5.071 0.283 H2 1NN 31 1NN H3 H3 H 0 1 N N N -34.705 8.105 -1.217 2.713 -2.841 -0.673 H3 1NN 32 1NN H4 H4 H 0 1 N N N -34.970 9.672 -0.378 2.930 -2.694 1.087 H4 1NN 33 1NN H5 H5 H 0 1 N N N -34.077 9.863 -2.133 2.175 -0.990 0.137 H5 1NN 34 1NN H6 H6 H 0 1 N N N -40.606 10.584 -3.128 8.594 0.163 -0.730 H6 1NN 35 1NN H7 H7 H 0 1 N N N -39.526 12.019 -3.087 7.429 1.209 -1.577 H7 1NN 36 1NN H8 H8 H 0 1 N N N -39.483 10.903 -4.493 7.639 1.354 0.185 H8 1NN 37 1NN H9 H9 H 0 1 N N N -37.907 12.110 -4.465 5.884 2.195 -0.575 H9 1NN 38 1NN H10 H10 H 0 1 N N N -35.577 12.823 -4.876 3.581 3.030 -0.370 H10 1NN 39 1NN H11 H11 H 0 1 N N N -31.340 14.501 -6.332 -1.811 4.600 -0.371 H11 1NN 40 1NN H12 H12 H 0 1 N N N -30.062 13.240 -6.263 -2.894 3.209 -0.130 H12 1NN 41 1NN H13 H13 H 0 1 N N N -29.187 15.448 -5.538 -3.094 4.827 1.739 H13 1NN 42 1NN H14 H14 H 0 1 N N N -30.439 15.528 -4.253 -2.435 3.274 2.306 H14 1NN 43 1NN H15 H15 H 0 1 N N N -29.161 14.267 -4.184 -1.352 4.665 2.065 H15 1NN 44 1NN H16 H16 H 0 1 N N N -29.245 12.879 -3.460 -1.971 -0.190 1.086 H16 1NN 45 1NN H17 H17 H 0 1 N N N -30.014 12.287 -1.948 -2.859 1.352 1.059 H17 1NN 46 1NN H18 H18 H 0 1 N N N -24.936 8.347 -4.462 -6.692 -1.886 2.857 H18 1NN 47 1NN H19 H19 H 0 1 N N N -24.031 9.342 -5.388 -5.270 -1.052 3.180 H19 1NN 48 1NN H20 H20 H 0 1 N N N -23.721 11.757 -4.323 -7.448 -2.348 0.587 H20 1NN 49 1NN H21 H21 H 0 1 N N N -26.070 14.329 -3.479 -7.946 -2.666 -1.777 H21 1NN 50 1NN H22 H22 H 0 1 N N N -24.566 13.834 -3.079 -6.941 -2.091 -2.994 H22 1NN 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 1NN CAK CAA SING N N 1 1NN CAK CBB SING N N 2 1NN SAT CBB SING Y N 3 1NN SAT CBC SING Y N 4 1NN CBB CBA DOUB Y N 5 1NN NAC C6 SING N N 6 1NN CAF CAG DOUB Y N 7 1NN CAF CAW SING Y N 8 1NN C6 C5 DOUB Y N 9 1NN C6 N1 SING Y N 10 1NN C5 C4 SING Y N 11 1NN CAG CAY SING Y N 12 1NN N1 C2 DOUB Y N 13 1NN CBC CAW SING N N 14 1NN CBC NAP DOUB Y N 15 1NN C4 NAD SING N N 16 1NN C4 N3 DOUB Y N 17 1NN CBA NAP SING Y N 18 1NN CBA CAM SING N N 19 1NN C2 N3 SING Y N 20 1NN C2 SAS SING N N 21 1NN CAW CAI DOUB Y N 22 1NN CAB OAQ SING N N 23 1NN SAS CAM SING N N 24 1NN CAY OAQ SING N N 25 1NN CAY CAZ DOUB Y N 26 1NN CAI CAZ SING Y N 27 1NN CAZ OAR SING N N 28 1NN OAR CAL SING N N 29 1NN CAL CAJ SING N N 30 1NN CAJ FAE SING N N 31 1NN CAJ H1 SING N N 32 1NN CAJ H2 SING N N 33 1NN CAL H3 SING N N 34 1NN CAL H4 SING N N 35 1NN CAI H5 SING N N 36 1NN CAB H6 SING N N 37 1NN CAB H7 SING N N 38 1NN CAB H8 SING N N 39 1NN CAG H9 SING N N 40 1NN CAF H10 SING N N 41 1NN CAK H11 SING N N 42 1NN CAK H12 SING N N 43 1NN CAA H13 SING N N 44 1NN CAA H14 SING N N 45 1NN CAA H15 SING N N 46 1NN CAM H16 SING N N 47 1NN CAM H17 SING N N 48 1NN NAC H18 SING N N 49 1NN NAC H19 SING N N 50 1NN C5 H20 SING N N 51 1NN NAD H21 SING N N 52 1NN NAD 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 1NN SMILES ACDLabs 12.01 "FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N" 1NN InChI InChI 1.03 "InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)" 1NN InChIKey InChI 1.03 BLYJASYJWHXVPZ-UHFFFAOYSA-N 1NN SMILES_CANONICAL CACTVS 3.370 "CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3" 1NN SMILES CACTVS 3.370 "CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3" 1NN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N" 1NN SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(nc(s1)c2ccc(c(c2)OCCF)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 1NN "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine" 1NN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[5-ethyl-2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-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 1NN "Create component" 2013-04-05 RCSB 1NN "Initial release" 2014-01-22 RCSB #