data_1NO # _chem_comp.id 1NO _chem_comp.name "2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 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 2013-09-13 _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 421.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NO _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 4JLK _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 1NO FAN FAN F 0 1 N N N -35.658 7.158 1.186 7.899 -1.470 1.438 FAN 1NO 1 1NO CAM CAM C 0 1 N N N -36.372 7.141 -0.011 7.385 -1.900 0.210 CAM 1NO 2 1NO CAL CAL C 0 1 N N N -35.757 8.171 -0.956 5.933 -1.434 0.074 CAL 1NO 3 1NO OAK OAK O 0 1 N N N -36.722 9.180 -1.127 5.894 -0.007 0.021 OAK 1NO 4 1NO CAV CAV C 0 1 Y N N -36.414 10.075 -2.086 4.670 0.573 -0.101 CAV 1NO 5 1NO CAU CAU C 0 1 Y N N -35.111 10.487 -2.352 3.536 -0.214 -0.167 CAU 1NO 6 1NO CAW CAW C 0 1 Y N N -37.484 10.602 -2.793 4.559 1.961 -0.153 CAW 1NO 7 1NO OAX OAX O 0 1 N N N -38.727 10.159 -2.464 5.675 2.734 -0.083 OAX 1NO 8 1NO CAY CAY C 0 1 N N N -39.785 11.048 -2.817 5.488 4.149 -0.142 CAY 1NO 9 1NO CBB CBB C 0 1 Y N N -37.271 11.545 -3.795 3.312 2.555 -0.276 CBB 1NO 10 1NO CBA CBA C 0 1 Y N N -35.976 11.970 -4.074 2.176 1.775 -0.348 CBA 1NO 11 1NO CAT CAT C 0 1 Y N N -34.904 11.422 -3.372 2.281 0.384 -0.292 CAT 1NO 12 1NO CAS CAS C 0 1 Y N N -33.632 11.880 -3.634 1.065 -0.453 -0.369 CAS 1NO 13 1NO NAR NAR N 0 1 Y N N -32.551 11.666 -2.890 -0.153 -0.008 -0.489 NAR 1NO 14 1NO SAZ SAZ S 0 1 Y N N -33.224 12.913 -4.887 1.032 -2.214 -0.319 SAZ 1NO 15 1NO CAP CAP C 0 1 Y N N -31.616 13.035 -4.440 -0.724 -2.180 -0.467 CAP 1NO 16 1NO CAO CAO C 0 1 N N N -30.547 13.845 -5.180 -1.631 -3.383 -0.508 CAO 1NO 17 1NO CAQ CAQ C 0 1 Y N N -31.421 12.274 -3.286 -1.113 -0.904 -0.542 CAQ 1NO 18 1NO CAJ CAJ C 0 1 N N N -30.085 12.056 -2.556 -2.563 -0.515 -0.676 CAJ 1NO 19 1NO SAI SAI S 0 1 N N N -29.424 10.421 -3.107 -3.285 -0.303 0.970 SAI 1NO 20 1NO C2 C2 C 0 1 Y N N -27.735 10.773 -3.366 -4.933 0.135 0.528 C2 1NO 21 1NO N1 N1 N 0 1 Y N N -27.241 12.019 -3.258 -5.814 0.383 1.486 N1 1NO 22 1NO N3 N3 N 0 1 Y N N -26.928 9.743 -3.659 -5.258 0.214 -0.754 N3 1NO 23 1NO C4 C4 C 0 1 Y N N -25.621 9.939 -3.886 -6.491 0.548 -1.126 C4 1NO 24 1NO NAF NAF N 0 1 N N N -24.847 8.889 -4.191 -6.821 0.632 -2.470 NAF 1NO 25 1NO C5 C5 C 0 1 Y N N -25.081 11.207 -3.788 -7.444 0.815 -0.148 C5 1NO 26 1NO C6 C6 C 0 1 Y N N -25.933 12.246 -3.455 -7.068 0.717 1.189 C6 1NO 27 1NO NAA NAA N 0 1 N N N -25.446 13.450 -3.370 -7.984 0.974 2.197 NAA 1NO 28 1NO H1 H1 H 0 1 N N N -37.425 7.396 0.181 7.979 -1.479 -0.601 H1 1NO 29 1NO H2 H2 H 0 1 N N N -36.314 6.140 -0.464 7.423 -2.988 0.161 H2 1NO 30 1NO H3 H3 H 0 1 N N N -35.519 7.705 -1.923 5.505 -1.844 -0.841 H3 1NO 31 1NO H4 H4 H 0 1 N N N -34.841 8.592 -0.516 5.358 -1.782 0.932 H4 1NO 32 1NO H5 H5 H 0 1 N N N -34.280 10.094 -1.785 3.620 -1.290 -0.124 H5 1NO 33 1NO H6 H6 H 0 1 N N N -40.748 10.611 -2.515 6.456 4.646 -0.076 H6 1NO 34 1NO H7 H7 H 0 1 N N N -39.642 12.010 -2.303 5.008 4.413 -1.084 H7 1NO 35 1NO H8 H8 H 0 1 N N N -39.781 11.209 -3.905 4.859 4.468 0.689 H8 1NO 36 1NO H9 H9 H 0 1 N N N -38.106 11.944 -4.352 3.229 3.631 -0.316 H9 1NO 37 1NO H10 H10 H 0 1 N N N -35.802 12.721 -4.831 1.207 2.240 -0.444 H10 1NO 38 1NO H11 H11 H 0 1 N N N -30.999 14.337 -6.054 -1.033 -4.292 -0.431 H11 1NO 39 1NO H12 H12 H 0 1 N N N -30.132 14.607 -4.504 -2.331 -3.339 0.326 H12 1NO 40 1NO H13 H13 H 0 1 N N N -29.743 13.173 -5.513 -2.184 -3.390 -1.447 H13 1NO 41 1NO H14 H14 H 0 1 N N N -29.377 12.856 -2.818 -2.639 0.421 -1.229 H14 1NO 42 1NO H15 H15 H 0 1 N N N -30.246 12.050 -1.468 -3.101 -1.298 -1.210 H15 1NO 43 1NO H16 H16 H 0 1 N N N -25.402 8.058 -4.204 -7.721 0.879 -2.734 H16 1NO 44 1NO H17 H17 H 0 1 N N N -24.435 9.029 -5.092 -6.152 0.445 -3.146 H17 1NO 45 1NO H18 H18 H 0 1 N N N -24.030 11.382 -3.965 -8.453 1.088 -0.419 H18 1NO 46 1NO H19 H19 H 0 1 N N N -26.180 14.092 -3.151 -8.894 1.224 1.973 H19 1NO 47 1NO H20 H20 H 0 1 N N N -24.752 13.479 -2.651 -7.715 0.904 3.126 H20 1NO 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 1NO CAO CAP SING N N 1 1NO SAZ CAP SING Y N 2 1NO SAZ CAS SING Y N 3 1NO CAP CAQ DOUB Y N 4 1NO NAF C4 SING N N 5 1NO CBA CBB DOUB Y N 6 1NO CBA CAT SING Y N 7 1NO C4 C5 DOUB Y N 8 1NO C4 N3 SING Y N 9 1NO CBB CAW SING Y N 10 1NO C5 C6 SING Y N 11 1NO N3 C2 DOUB Y N 12 1NO CAS CAT SING N N 13 1NO CAS NAR DOUB Y N 14 1NO C6 NAA SING N N 15 1NO C6 N1 DOUB Y N 16 1NO CAT CAU DOUB Y N 17 1NO C2 N1 SING Y N 18 1NO C2 SAI SING N N 19 1NO CAQ NAR SING Y N 20 1NO CAQ CAJ SING N N 21 1NO SAI CAJ SING N N 22 1NO CAY OAX SING N N 23 1NO CAW OAX SING N N 24 1NO CAW CAV DOUB Y N 25 1NO CAU CAV SING Y N 26 1NO CAV OAK SING N N 27 1NO OAK CAL SING N N 28 1NO CAL CAM SING N N 29 1NO CAM FAN SING N N 30 1NO CAM H1 SING N N 31 1NO CAM H2 SING N N 32 1NO CAL H3 SING N N 33 1NO CAL H4 SING N N 34 1NO CAU H5 SING N N 35 1NO CAY H6 SING N N 36 1NO CAY H7 SING N N 37 1NO CAY H8 SING N N 38 1NO CBB H9 SING N N 39 1NO CBA H10 SING N N 40 1NO CAO H11 SING N N 41 1NO CAO H12 SING N N 42 1NO CAO H13 SING N N 43 1NO CAJ H14 SING N N 44 1NO CAJ H15 SING N N 45 1NO NAF H16 SING N N 46 1NO NAF H17 SING N N 47 1NO C5 H18 SING N N 48 1NO NAA H19 SING N N 49 1NO NAA H20 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 1NO SMILES ACDLabs 12.01 "FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N" 1NO InChI InChI 1.03 "InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)" 1NO InChIKey InChI 1.03 KKVXVGPJAGIJNR-UHFFFAOYSA-N 1NO SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2" 1NO SMILES CACTVS 3.370 "COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2" 1NO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N" 1NO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(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 1NO "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine" 1NO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-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 1NO "Create component" 2013-04-05 RCSB 1NO "Initial release" 2013-09-18 RCSB #