data_1NM # _chem_comp.id 1NM _chem_comp.name "2-[({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 "C17 H18 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 407.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NM _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 4JLJ _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 1NM FAD FAD F 0 1 N N N -42.049 14.874 -3.544 -8.072 1.615 0.453 FAD 1NM 1 1NM CAJ CAJ C 0 1 N N N -41.337 14.091 -2.495 -7.321 1.898 -0.692 CAJ 1NM 2 1NM CAK CAK C 0 1 N N N -40.177 14.911 -1.873 -5.872 1.460 -0.473 CAK 1NM 3 1NM OAQ OAQ O 0 1 N N N -39.729 14.303 -0.630 -5.820 0.039 -0.329 OAQ 1NM 4 1NM CAZ CAZ C 0 1 Y N N -38.419 13.890 -0.652 -4.596 -0.517 -0.125 CAZ 1NM 5 1NM CAI CAI C 0 1 Y N N -37.439 14.585 -1.363 -3.473 0.288 -0.060 CAI 1NM 6 1NM CAY CAY C 0 1 Y N N -38.083 12.746 0.083 -4.473 -1.896 0.024 CAY 1NM 7 1NM OAP OAP O 0 1 N N N -39.096 12.110 0.774 -5.578 -2.685 -0.035 OAP 1NM 8 1NM CAA CAA C 0 1 N N N -38.747 10.830 1.353 -5.381 -4.092 0.125 CAA 1NM 9 1NM CAF CAF C 0 1 Y N N -36.755 12.301 0.094 -3.226 -2.466 0.231 CAF 1NM 10 1NM CAE CAE C 0 1 Y N N -35.776 12.991 -0.626 -2.101 -1.669 0.291 CAE 1NM 11 1NM CAW CAW C 0 1 Y N N -36.121 14.118 -1.369 -2.218 -0.286 0.148 CAW 1NM 12 1NM CBA CBA C 0 1 Y N N -35.187 14.805 -2.015 -1.015 0.570 0.218 CBA 1NM 13 1NM NAO NAO N 0 1 Y N N -35.411 15.720 -2.944 0.204 0.147 0.403 NAO 1NM 14 1NM SAS SAS S 0 1 Y N N -33.581 14.739 -1.688 -0.997 2.324 0.056 SAS 1NM 15 1NM CAG CAG C 0 1 Y N N -33.140 15.877 -2.815 0.752 2.321 0.274 CAG 1NM 16 1NM CAV CAV C 0 1 Y N N -34.276 16.292 -3.386 1.152 1.056 0.432 CAV 1NM 17 1NM CAL CAL C 0 1 N N N -34.283 17.367 -4.475 2.600 0.694 0.639 CAL 1NM 18 1NM SAR SAR S 0 1 N N N -33.921 16.706 -6.148 3.382 0.392 -0.965 SAR 1NM 19 1NM C2 C2 C 0 1 Y N N -33.395 18.116 -7.095 5.018 0.002 -0.440 C2 1NM 20 1NM N3 N3 N 0 1 Y N N -32.711 19.091 -6.468 5.936 -0.292 -1.349 N3 1NM 21 1NM N1 N1 N 0 1 Y N N -33.683 18.224 -8.422 5.300 0.015 0.855 N1 1NM 22 1NM C6 C6 C 0 1 Y N N -33.274 19.310 -9.132 6.526 -0.270 1.288 C6 1NM 23 1NM NAB NAB N 0 1 N N N -33.532 19.426 -10.438 6.814 -0.249 2.644 NAB 1NM 24 1NM C5 C5 C 0 1 Y N N -32.563 20.325 -8.499 7.517 -0.583 0.362 C5 1NM 25 1NM C4 C4 C 0 1 Y N N -32.291 20.182 -7.140 7.181 -0.592 -0.989 C4 1NM 26 1NM NAC NAC N 0 1 N N N -31.633 21.127 -6.484 8.135 -0.898 -1.947 NAC 1NM 27 1NM H1 H1 H 0 1 N N N -42.051 13.821 -1.703 -7.738 1.360 -1.543 H1 1NM 28 1NM H2 H2 H 0 1 N N N -40.927 13.176 -2.947 -7.351 2.970 -0.891 H2 1NM 29 1NM H3 H3 H 0 1 N N N -39.337 14.944 -2.582 -5.267 1.761 -1.329 H3 1NM 30 1NM H4 H4 H 0 1 N N N -40.526 15.934 -1.670 -5.482 1.931 0.430 H4 1NM 31 1NM H5 H5 H 0 1 N N N -37.698 15.481 -1.907 -3.567 1.358 -0.171 H5 1NM 32 1NM H6 H6 H 0 1 N N N -39.620 10.414 1.877 -4.718 -4.457 -0.659 H6 1NM 33 1NM H7 H7 H 0 1 N N N -38.435 10.140 0.555 -4.933 -4.287 1.100 H7 1NM 34 1NM H8 H8 H 0 1 N N N -37.921 10.964 2.067 -6.340 -4.604 0.057 H8 1NM 35 1NM H9 H9 H 0 1 N N N -36.487 11.422 0.661 -3.135 -3.536 0.346 H9 1NM 36 1NM H10 H10 H 0 1 N N N -34.751 12.650 -0.606 -1.131 -2.116 0.453 H10 1NM 37 1NM H11 H11 H 0 1 N N N -32.139 16.214 -3.041 1.392 3.192 0.272 H11 1NM 38 1NM H12 H12 H 0 1 N N N -33.523 18.122 -4.226 3.111 1.514 1.143 H12 1NM 39 1NM H13 H13 H 0 1 N N N -35.276 17.839 -4.493 2.666 -0.206 1.250 H13 1NM 40 1NM H14 H14 H 0 1 N N N -34.040 18.623 -10.751 7.711 -0.454 2.953 H14 1NM 41 1NM H15 H15 H 0 1 N N N -34.078 20.249 -10.598 6.119 -0.030 3.284 H15 1NM 42 1NM H16 H16 H 0 1 N N N -32.232 21.197 -9.044 8.520 -0.818 0.683 H16 1NM 43 1NM H17 H17 H 0 1 N N N -31.543 20.866 -5.523 9.043 -1.109 -1.678 H17 1NM 44 1NM H18 H18 H 0 1 N N N -30.724 21.239 -6.885 7.894 -0.902 -2.887 H18 1NM 45 # 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 1NM NAB C6 SING N N 1 1NM C6 C5 DOUB Y N 2 1NM C6 N1 SING Y N 3 1NM C5 C4 SING Y N 4 1NM N1 C2 DOUB Y N 5 1NM C4 NAC SING N N 6 1NM C4 N3 DOUB Y N 7 1NM C2 N3 SING Y N 8 1NM C2 SAR SING N N 9 1NM SAR CAL SING N N 10 1NM CAL CAV SING N N 11 1NM FAD CAJ SING N N 12 1NM CAV NAO SING Y N 13 1NM CAV CAG DOUB Y N 14 1NM NAO CBA DOUB Y N 15 1NM CAG SAS SING Y N 16 1NM CAJ CAK SING N N 17 1NM CBA SAS SING Y N 18 1NM CBA CAW SING N N 19 1NM CAK OAQ SING N N 20 1NM CAW CAI DOUB Y N 21 1NM CAW CAE SING Y N 22 1NM CAI CAZ SING Y N 23 1NM CAZ OAQ SING N N 24 1NM CAZ CAY DOUB Y N 25 1NM CAE CAF DOUB Y N 26 1NM CAY CAF SING Y N 27 1NM CAY OAP SING N N 28 1NM OAP CAA SING N N 29 1NM CAJ H1 SING N N 30 1NM CAJ H2 SING N N 31 1NM CAK H3 SING N N 32 1NM CAK H4 SING N N 33 1NM CAI H5 SING N N 34 1NM CAA H6 SING N N 35 1NM CAA H7 SING N N 36 1NM CAA H8 SING N N 37 1NM CAF H9 SING N N 38 1NM CAE H10 SING N N 39 1NM CAG H11 SING N N 40 1NM CAL H12 SING N N 41 1NM CAL H13 SING N N 42 1NM NAB H14 SING N N 43 1NM NAB H15 SING N N 44 1NM C5 H16 SING N N 45 1NM NAC H17 SING N N 46 1NM NAC H18 SING N N 47 # 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 1NM SMILES ACDLabs 12.01 "FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N" 1NM InChI InChI 1.03 "InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)" 1NM InChIKey InChI 1.03 ZWMGIFUNVAXYGP-UHFFFAOYSA-N 1NM SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2" 1NM SMILES CACTVS 3.370 "COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2" 1NM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N" 1NM SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OCCF)c2nc(cs2)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 1NM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine" 1NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[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 1NM "Create component" 2013-04-05 RCSB 1NM "Initial release" 2014-01-22 RCSB #