data_5MT # _chem_comp.id 5MT _chem_comp.name "4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2015-12-24 _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 451.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MT _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 5EDS _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 5MT C20 C1 C 0 1 N N N 16.729 22.129 19.629 -3.961 -3.580 1.687 C20 5MT 1 5MT S1 S1 S 0 1 N N N 18.380 21.597 20.045 -4.522 -2.517 0.328 S1 5MT 2 5MT O1 O1 O 0 1 N N N 19.287 21.802 18.861 -5.111 -3.296 -0.704 O1 5MT 3 5MT O2 O2 O 0 1 N N N 18.903 22.370 21.223 -5.173 -1.361 0.836 O2 5MT 4 5MT C18 C2 C 0 1 Y N N 18.293 19.895 20.456 -3.035 -1.899 -0.389 C18 5MT 5 5MT C19 C3 C 0 1 Y N N 19.125 18.976 19.818 -2.480 -0.724 0.079 C19 5MT 6 5MT C17 C4 C 0 1 Y N N 17.379 19.464 21.420 -2.423 -2.594 -1.415 C17 5MT 7 5MT C16 C5 C 0 1 Y N N 17.291 18.112 21.744 -1.256 -2.112 -1.980 C16 5MT 8 5MT C15 C6 C 0 1 Y N N 18.120 17.195 21.101 -0.699 -0.935 -1.520 C15 5MT 9 5MT C14 C7 C 0 1 Y N N 19.041 17.627 20.145 -1.309 -0.238 -0.486 C14 5MT 10 5MT N5 N1 N 0 1 Y N N 19.840 16.767 19.525 -0.744 0.954 -0.014 N5 5MT 11 5MT C9 C8 C 0 1 Y N N 19.656 16.362 18.283 -1.306 2.215 -0.091 C9 5MT 12 5MT C10 C9 C 0 1 Y N N 18.692 16.643 17.319 -2.494 2.711 -0.607 C10 5MT 13 5MT C11 C10 C 0 1 Y N N 18.767 16.036 16.066 -2.767 4.062 -0.524 C11 5MT 14 5MT F1 F1 F 0 1 N N N 17.837 16.297 15.125 -3.925 4.545 -1.027 F1 5MT 15 5MT C12 C11 C 0 1 Y N N 19.805 15.151 15.784 -1.859 4.928 0.073 C12 5MT 16 5MT C13 C12 C 0 1 Y N N 20.770 14.882 16.750 -0.676 4.452 0.589 C13 5MT 17 5MT C8 C13 C 0 1 Y N N 20.699 15.486 18.003 -0.385 3.088 0.514 C8 5MT 18 5MT N6 N2 N 0 1 Y N N 21.473 15.402 19.086 0.669 2.332 0.921 N6 5MT 19 5MT C7 C14 C 0 1 Y N N 20.936 16.183 20.017 0.460 1.086 0.613 C7 5MT 20 5MT C6 C15 C 0 1 N N S 21.527 16.385 21.424 1.407 -0.048 0.911 C6 5MT 21 5MT C21 C16 C 0 1 N N N 22.642 17.416 21.264 1.345 -0.385 2.402 C21 5MT 22 5MT N4 N3 N 0 1 N N N 22.095 15.140 22.015 2.771 0.349 0.556 N4 5MT 23 5MT C2 C17 C 0 1 Y N N 21.348 14.147 22.528 3.710 -0.612 0.242 C2 5MT 24 5MT N2 N4 N 0 1 Y N N 20.016 14.256 22.514 3.388 -1.903 0.252 N2 5MT 25 5MT C1 C18 C 0 1 Y N N 19.232 13.296 23.002 4.277 -2.828 -0.046 C1 5MT 26 5MT N1 N5 N 0 1 Y N N 19.710 12.180 23.527 5.520 -2.534 -0.368 N1 5MT 27 5MT C4 C19 C 0 1 Y N N 21.037 11.996 23.572 5.939 -1.272 -0.407 C4 5MT 28 5MT N3 N6 N 0 1 N N N 21.522 10.874 24.088 7.244 -0.975 -0.746 N3 5MT 29 5MT C3 C20 C 0 1 Y N N 21.894 12.976 23.074 5.026 -0.245 -0.101 C3 5MT 30 5MT C5 C21 C 0 1 N N N 23.297 12.738 23.137 5.424 1.131 -0.133 C5 5MT 31 5MT N7 N7 N 0 1 N N N 24.422 12.558 23.184 5.740 2.221 -0.159 N7 5MT 32 5MT H1 H1 H 0 1 N N N 16.066 21.979 20.494 -3.383 -2.988 2.396 H1 5MT 33 5MT H2 H2 H 0 1 N N N 16.745 23.195 19.359 -4.826 -4.010 2.192 H2 5MT 34 5MT H3 H3 H 0 1 N N N 16.358 21.541 18.777 -3.338 -4.381 1.288 H3 5MT 35 5MT H4 H4 H 0 1 N N N 19.832 19.310 19.073 -2.957 -0.184 0.884 H4 5MT 36 5MT H5 H5 H 0 1 N N N 16.740 20.180 21.915 -2.856 -3.515 -1.776 H5 5MT 37 5MT H6 H6 H 0 1 N N N 16.585 17.777 22.489 -0.780 -2.657 -2.782 H6 5MT 38 5MT H7 H7 H 0 1 N N N 18.050 16.145 21.343 0.212 -0.560 -1.961 H7 5MT 39 5MT H8 H8 H 0 1 N N N 17.888 17.329 17.541 -3.203 2.043 -1.072 H8 5MT 40 5MT H9 H9 H 0 1 N N N 19.861 14.674 14.817 -2.084 5.983 0.132 H9 5MT 41 5MT H10 H10 H 0 1 N N N 21.578 14.201 16.527 0.025 5.131 1.051 H10 5MT 42 5MT H11 H11 H 0 1 N N N 20.749 16.791 22.087 1.120 -0.924 0.328 H11 5MT 43 5MT H12 H12 H 0 1 N N N 23.109 17.607 22.242 0.330 -0.681 2.666 H12 5MT 44 5MT H13 H13 H 0 1 N N N 23.399 17.031 20.565 2.030 -1.205 2.618 H13 5MT 45 5MT H14 H14 H 0 1 N N N 22.221 18.353 20.870 1.632 0.490 2.984 H14 5MT 46 5MT H15 H15 H 0 1 N N N 22.644 14.721 21.291 3.015 1.288 0.541 H15 5MT 47 5MT H16 H16 H 0 1 N N N 18.161 13.435 22.968 3.976 -3.865 -0.026 H16 5MT 48 5MT H17 H17 H 0 1 N N N 20.767 10.291 24.388 7.864 -1.689 -0.959 H17 5MT 49 5MT H18 H18 H 0 1 N N N 22.059 10.393 23.395 7.540 -0.051 -0.772 H18 5MT 50 # 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 5MT F1 C11 SING N N 1 5MT C12 C11 DOUB Y N 2 5MT C12 C13 SING Y N 3 5MT C11 C10 SING Y N 4 5MT C13 C8 DOUB Y N 5 5MT C10 C9 DOUB Y N 6 5MT C8 C9 SING Y N 7 5MT C8 N6 SING Y N 8 5MT C9 N5 SING Y N 9 5MT O1 S1 DOUB N N 10 5MT N6 C7 DOUB Y N 11 5MT N5 C7 SING Y N 12 5MT N5 C14 SING N N 13 5MT C20 S1 SING N N 14 5MT C19 C14 DOUB Y N 15 5MT C19 C18 SING Y N 16 5MT C7 C6 SING N N 17 5MT S1 C18 SING N N 18 5MT S1 O2 DOUB N N 19 5MT C14 C15 SING Y N 20 5MT C18 C17 DOUB Y N 21 5MT C15 C16 DOUB Y N 22 5MT C21 C6 SING N N 23 5MT C17 C16 SING Y N 24 5MT C6 N4 SING N N 25 5MT N4 C2 SING N N 26 5MT N2 C2 DOUB Y N 27 5MT N2 C1 SING Y N 28 5MT C2 C3 SING Y N 29 5MT C1 N1 DOUB Y N 30 5MT C3 C5 SING N N 31 5MT C3 C4 DOUB Y N 32 5MT C5 N7 TRIP N N 33 5MT N1 C4 SING Y N 34 5MT C4 N3 SING N N 35 5MT C20 H1 SING N N 36 5MT C20 H2 SING N N 37 5MT C20 H3 SING N N 38 5MT C19 H4 SING N N 39 5MT C17 H5 SING N N 40 5MT C16 H6 SING N N 41 5MT C15 H7 SING N N 42 5MT C10 H8 SING N N 43 5MT C12 H9 SING N N 44 5MT C13 H10 SING N N 45 5MT C6 H11 SING N N 46 5MT C21 H12 SING N N 47 5MT C21 H13 SING N N 48 5MT C21 H14 SING N N 49 5MT N4 H15 SING N N 50 5MT C1 H16 SING N N 51 5MT N3 H17 SING N N 52 5MT N3 H18 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 5MT InChI InChI 1.03 "InChI=1S/C21H18FN7O2S/c1-12(27-20-16(10-23)19(24)25-11-26-20)21-28-17-7-6-13(22)8-18(17)29(21)14-4-3-5-15(9-14)32(2,30)31/h3-9,11-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1" 5MT InChIKey InChI 1.03 ARGMEIUNNDIMNN-LBPRGKRZSA-N 5MT SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O" 5MT SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O" 5MT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N" 5MT SMILES "OpenEye OEToolkits" 2.0.4 "CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#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 5MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5MT "Create component" 2015-10-22 RCSB 5MT "Initial release" 2015-12-29 RCSB #