data_XWW # _chem_comp.id XWW _chem_comp.name "N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 F N10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-17 _chem_comp.pdbx_modified_date 2014-04-29 _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 400.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XWW _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 4C62 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XWW C1 C1 C 0 1 N N N -10.574 -25.483 21.308 -2.116 0.164 -1.961 C1 XWW 1 XWW C2 C2 C 0 1 N N S -9.930 -25.244 22.651 -2.001 -0.315 -0.513 C2 XWW 2 XWW C3 C3 C 0 1 Y N N -9.631 -23.805 22.662 -3.208 -1.146 -0.161 C3 XWW 3 XWW N1 N1 N 0 1 Y N N -10.682 -23.000 22.924 -4.143 -0.624 0.608 N1 XWW 4 XWW C4 C4 C 0 1 Y N N -10.414 -21.692 22.938 -5.217 -1.323 0.939 C4 XWW 5 XWW C5 C5 C 0 1 Y N N -9.133 -21.266 22.689 -5.350 -2.621 0.463 C5 XWW 6 XWW C6 C6 C 0 1 Y N N -8.128 -22.180 22.422 -4.344 -3.134 -0.344 C6 XWW 7 XWW N2 N2 N 0 1 Y N N -8.353 -23.493 22.402 -3.302 -2.372 -0.635 N2 XWW 8 XWW F1 F1 F 0 1 N N N -8.862 -19.961 22.707 -6.432 -3.366 0.779 F1 XWW 9 XWW N3 N3 N 0 1 N N N -10.903 -25.572 23.682 -0.789 -1.124 -0.361 N3 XWW 10 XWW C7 C7 C 0 1 Y N N -10.425 -25.673 25.006 0.423 -0.513 -0.116 C7 XWW 11 XWW N4 N4 N 0 1 Y N N -9.184 -25.295 25.362 0.492 0.811 -0.017 N4 XWW 12 XWW C8 C8 C 0 1 Y N N -8.912 -25.467 26.667 1.660 1.401 0.219 C8 XWW 13 XWW N5 N5 N 0 1 Y N N -9.775 -25.966 27.557 2.760 0.665 0.357 N5 XWW 14 XWW C9 C9 C 0 1 Y N N -10.994 -26.326 27.135 2.691 -0.658 0.258 C9 XWW 15 XWW N6 N6 N 0 1 Y N N -11.338 -26.179 25.850 1.521 -1.248 0.028 N6 XWW 16 XWW N7 N7 N 0 1 N N N -11.934 -26.867 28.076 3.832 -1.421 0.401 N7 XWW 17 XWW C10 C10 C 0 1 N N N -11.291 -27.852 28.961 5.005 -0.572 0.654 C10 XWW 18 XWW C11 C11 C 0 1 N N N -12.296 -28.670 29.767 6.235 -1.459 0.865 C11 XWW 19 XWW O1 O1 O 0 1 N N N -13.311 -29.268 28.935 6.411 -2.300 -0.279 O1 XWW 20 XWW C12 C12 C 0 1 N N N -14.042 -28.257 28.225 5.288 -3.141 -0.554 C12 XWW 21 XWW C13 C13 C 0 1 N N N -13.159 -27.317 27.396 4.049 -2.270 -0.779 C13 XWW 22 XWW N8 N8 N 0 1 N N N -7.666 -25.121 27.198 1.732 2.776 0.320 N8 XWW 23 XWW C14 C14 C 0 1 Y N N -6.647 -24.652 26.444 0.570 3.552 0.174 C14 XWW 24 XWW C15 C15 C 0 1 Y N N -6.739 -24.435 25.088 -0.675 3.084 -0.067 C15 XWW 25 XWW N9 N9 N 0 1 Y N N -5.499 -23.970 24.768 -1.502 4.178 -0.135 N9 XWW 26 XWW C16 C16 C 0 1 Y N N -4.724 -23.924 25.902 -0.736 5.271 0.067 C16 XWW 27 XWW N10 N10 N 0 1 Y N N -5.403 -24.337 26.955 0.499 4.891 0.255 N10 XWW 28 XWW C17 C17 C 0 1 N N N -5.097 -23.597 23.419 -2.946 4.162 -0.380 C17 XWW 29 XWW H11C H11C H 0 0 N N N -10.835 -26.547 21.210 -1.243 0.765 -2.216 H11C XWW 30 XWW H12C H12C H 0 0 N N N -11.486 -24.873 21.225 -2.170 -0.698 -2.626 H12C XWW 31 XWW H13C H13C H 0 0 N N N -9.871 -25.203 20.509 -3.017 0.767 -2.074 H13C XWW 32 XWW H2 H2 H 0 1 N N N -9.014 -25.843 22.756 -1.947 0.548 0.152 H2 XWW 33 XWW H3 H3 H 0 1 N N N -11.607 -24.862 23.669 -0.840 -2.090 -0.433 H3 XWW 34 XWW H4 H4 H 0 1 N N N -11.197 -20.977 23.143 -5.979 -0.890 1.569 H4 XWW 35 XWW H6 H6 H 0 1 N N N -7.130 -21.817 22.224 -4.413 -4.139 -0.732 H6 XWW 36 XWW H8 H8 H 0 1 N N N -7.522 -25.225 28.182 2.584 3.205 0.493 H8 XWW 37 XWW H101 H101 H 0 0 N N N -10.692 -28.539 28.345 5.171 0.084 -0.200 H101 XWW 38 XWW H102 H102 H 0 0 N N N -10.632 -27.318 29.661 4.833 0.029 1.547 H102 XWW 39 XWW H131 H131 H 0 0 N N N -13.753 -26.428 27.136 3.179 -2.909 -0.933 H131 XWW 40 XWW H132 H132 H 0 0 N N N -12.866 -27.844 26.476 4.200 -1.642 -1.657 H132 XWW 41 XWW H111 H111 H 0 0 N N N -11.757 -29.469 30.297 7.117 -0.833 0.997 H111 XWW 42 XWW H112 H112 H 0 0 N N N -12.783 -28.009 30.499 6.090 -2.077 1.752 H112 XWW 43 XWW H121 H121 H 0 0 N N N -14.751 -28.754 27.546 5.486 -3.730 -1.449 H121 XWW 44 XWW H122 H122 H 0 0 N N N -14.598 -27.653 28.957 5.116 -3.807 0.291 H122 XWW 45 XWW H15 H15 H 0 1 N N N -7.586 -24.594 24.437 -0.964 2.049 -0.184 H15 XWW 46 XWW H16 H16 H 0 1 N N N -3.696 -23.594 25.928 -1.088 6.292 0.074 H16 XWW 47 XWW H171 H171 H 0 0 N N N -4.052 -23.255 23.429 -3.476 4.092 0.570 H171 XWW 48 XWW H172 H172 H 0 0 N N N -5.191 -24.468 22.754 -3.238 5.080 -0.892 H172 XWW 49 XWW H173 H173 H 0 0 N N N -5.745 -22.786 23.055 -3.200 3.304 -1.002 H173 XWW 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 XWW C1 C2 SING N N 1 XWW C2 C3 SING N N 2 XWW C2 N3 SING N N 3 XWW C3 N1 SING Y N 4 XWW C3 N2 DOUB Y N 5 XWW N1 C4 DOUB Y N 6 XWW C4 C5 SING Y N 7 XWW C5 C6 DOUB Y N 8 XWW C5 F1 SING N N 9 XWW C6 N2 SING Y N 10 XWW N3 C7 SING N N 11 XWW C7 N4 SING Y N 12 XWW C7 N6 DOUB Y N 13 XWW N4 C8 DOUB Y N 14 XWW C8 N5 SING Y N 15 XWW C8 N8 SING N N 16 XWW N5 C9 DOUB Y N 17 XWW C9 N6 SING Y N 18 XWW C9 N7 SING N N 19 XWW N7 C10 SING N N 20 XWW N7 C13 SING N N 21 XWW C10 C11 SING N N 22 XWW C11 O1 SING N N 23 XWW O1 C12 SING N N 24 XWW C12 C13 SING N N 25 XWW N8 C14 SING N N 26 XWW C14 C15 DOUB Y N 27 XWW C14 N10 SING Y N 28 XWW C15 N9 SING Y N 29 XWW N9 C16 SING Y N 30 XWW N9 C17 SING N N 31 XWW C16 N10 DOUB Y N 32 XWW C1 H11C SING N N 33 XWW C1 H12C SING N N 34 XWW C1 H13C SING N N 35 XWW C2 H2 SING N N 36 XWW N3 H3 SING N N 37 XWW C4 H4 SING N N 38 XWW C6 H6 SING N N 39 XWW N8 H8 SING N N 40 XWW C10 H101 SING N N 41 XWW C10 H102 SING N N 42 XWW C13 H131 SING N N 43 XWW C13 H132 SING N N 44 XWW C11 H111 SING N N 45 XWW C11 H112 SING N N 46 XWW C12 H121 SING N N 47 XWW C12 H122 SING N N 48 XWW C15 H15 SING N N 49 XWW C16 H16 SING N N 50 XWW C17 H171 SING N N 51 XWW C17 H172 SING N N 52 XWW C17 H173 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 XWW SMILES ACDLabs 12.01 "Fc1cnc(nc1)C(Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C" XWW InChI InChI 1.03 "InChI=1S/C17H21FN10O/c1-11(14-19-7-12(18)8-20-14)22-15-24-16(23-13-9-27(2)10-21-13)26-17(25-15)28-3-5-29-6-4-28/h7-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1" XWW InChIKey InChI 1.03 TYCLYNVNWNBCRU-NSHDSACASA-N XWW SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4" XWW SMILES CACTVS 3.385 "C[CH](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4" XWW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C" XWW SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C" # 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 XWW "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(1-methyl-1H-imidazol-4-yl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine" XWW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N2-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethyl]-N4-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-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 XWW "Create component" 2013-09-17 EBI XWW "Initial release" 2014-01-08 RCSB XWW "Other modification" 2014-04-29 EBI #