data_G6J # _chem_comp.id G6J _chem_comp.name "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-10 _chem_comp.pdbx_modified_date 2018-05-18 _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 391.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6J _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 6DD4 _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 G6J C4 C1 C 0 1 Y N N -25.892 6.620 49.074 -4.352 -1.103 0.623 C4 G6J 1 G6J C14 C2 C 0 1 N N N -33.715 0.320 47.522 3.370 -2.437 -1.845 C14 G6J 2 G6J C5 C3 C 0 1 Y N N -26.945 5.882 48.590 -3.143 -0.446 0.763 C5 G6J 3 G6J C6 C4 C 0 1 Y N N -27.059 5.695 47.207 -2.992 0.844 0.272 C6 G6J 4 G6J C11 C5 C 0 1 N N N -31.746 1.086 49.871 3.990 -0.769 0.872 C11 G6J 5 G6J C7 C6 C 0 1 Y N N -28.950 4.023 47.058 -0.582 0.791 0.379 C7 G6J 6 G6J C8 C7 C 0 1 Y N N -30.499 2.407 46.604 0.489 -1.225 0.061 C8 G6J 7 G6J C9 C8 C 0 1 Y N N -30.637 2.124 47.985 1.699 -0.604 0.308 C9 G6J 8 G6J C10 C9 C 0 1 Y N N -29.865 2.908 48.858 1.711 0.765 0.595 C10 G6J 9 G6J C12 C10 C 0 1 N N R -30.616 1.521 50.776 3.861 0.567 1.557 C12 G6J 10 G6J C13 C11 C 0 1 N N N -32.205 0.143 47.631 2.989 -2.627 -0.376 C13 G6J 11 G6J N1 N1 N 0 1 N N N -28.108 4.977 46.585 -1.768 1.508 0.414 N1 G6J 12 G6J N2 N2 N 0 1 Y N N -29.661 3.336 46.152 -0.622 -0.503 0.103 N2 G6J 13 G6J C3 C12 C 0 1 Y N N -24.944 7.173 48.231 -5.413 -0.475 -0.015 C3 G6J 14 G6J N3 N3 N 0 1 Y N N -29.030 3.844 48.383 0.558 1.423 0.622 N3 G6J 15 G6J C1 C13 C 0 1 Y N N -26.115 6.246 46.342 -4.055 1.474 -0.361 C1 G6J 16 G6J C2 C14 C 0 1 Y N N -25.082 6.971 46.868 -5.262 0.815 -0.507 C2 G6J 17 G6J F1 F1 F 0 1 N N N -25.742 6.798 50.411 -4.499 -2.358 1.100 F1 G6J 18 G6J O1 O1 O 0 1 N N N -23.926 7.889 48.733 -6.602 -1.123 -0.158 O1 G6J 19 G6J F2 F2 F 0 1 N N N -24.170 7.505 46.038 -6.297 1.428 -1.123 F2 G6J 20 G6J N4 N4 N 0 1 N N N -31.520 1.144 48.519 2.906 -1.319 0.280 N4 G6J 21 G6J N5 N5 N 0 1 N N N -29.916 2.702 50.244 2.907 1.416 0.837 N5 G6J 22 G6J C15 C15 C 0 1 N N N -34.149 1.715 47.156 3.457 -3.803 -2.530 C15 G6J 23 G6J C16 C16 C 0 1 N N N -29.236 3.595 51.205 3.489 1.928 -0.411 C16 G6J 24 G6J C17 C17 C 0 1 N N N -29.980 4.891 51.488 2.576 3.008 -0.994 C17 G6J 25 G6J C18 C18 C 0 1 N N N -31.313 4.630 52.123 3.183 3.541 -2.294 C18 G6J 26 G6J O2 O2 O 0 1 N N N -32.807 0.708 50.347 5.058 -1.344 0.848 O2 G6J 27 G6J C19 C19 C 0 1 N N N -29.616 0.402 51.006 5.227 1.254 1.589 C19 G6J 28 G6J H1 H1 H 0 1 N N N -34.163 0.063 48.493 2.613 -1.830 -2.342 H1 G6J 29 G6J H2 H2 H 0 1 N N N -34.088 -0.371 46.752 4.337 -1.937 -1.908 H2 G6J 30 G6J H3 H3 H 0 1 N N N -27.672 5.454 49.264 -2.317 -0.937 1.256 H3 G6J 31 G6J H4 H4 H 0 1 N N N -31.094 1.850 45.895 0.449 -2.281 -0.164 H4 G6J 32 G6J H5 H5 H 0 1 N N N -31.050 1.787 51.751 3.508 0.416 2.578 H5 G6J 33 G6J H6 H6 H 0 1 N N N -32.005 -0.863 48.030 2.023 -3.127 -0.312 H6 G6J 34 G6J H7 H7 H 0 1 N N N -31.776 0.229 46.622 3.746 -3.234 0.121 H7 G6J 35 G6J H8 H8 H 0 1 N N N -28.255 5.215 45.625 -1.750 2.470 0.537 H8 G6J 36 G6J H9 H9 H 0 1 N N N -26.198 6.103 45.275 -3.938 2.477 -0.744 H9 G6J 37 G6J H10 H10 H 0 1 N N N -23.996 7.919 49.680 -7.216 -0.983 0.575 H10 G6J 38 G6J H11 H11 H 0 1 N N N -35.247 1.755 47.099 3.729 -3.668 -3.576 H11 G6J 39 G6J H12 H12 H 0 1 N N N -33.796 2.421 47.922 4.214 -4.411 -2.033 H12 G6J 40 G6J H13 H13 H 0 1 N N N -33.721 1.988 46.180 2.491 -4.303 -2.466 H13 G6J 41 G6J H14 H14 H 0 1 N N N -29.116 3.052 52.154 4.471 2.354 -0.205 H14 G6J 42 G6J H15 H15 H 0 1 N N N -28.245 3.848 50.799 3.590 1.112 -1.127 H15 G6J 43 G6J H16 H16 H 0 1 N N N -29.375 5.510 52.167 1.594 2.581 -1.200 H16 G6J 44 G6J H17 H17 H 0 1 N N N -30.134 5.429 50.541 2.475 3.824 -0.279 H17 G6J 45 G6J H18 H18 H 0 1 N N N -31.823 5.586 52.313 2.532 4.311 -2.709 H18 G6J 46 G6J H19 H19 H 0 1 N N N -31.927 4.016 51.448 4.164 3.967 -2.088 H19 G6J 47 G6J H20 H20 H 0 1 N N N -31.168 4.096 53.074 3.283 2.725 -3.009 H20 G6J 48 G6J H21 H21 H 0 1 N N N -28.812 0.758 51.667 5.640 1.289 0.581 H21 G6J 49 G6J H22 H22 H 0 1 N N N -30.125 -0.453 51.475 5.114 2.269 1.972 H22 G6J 50 G6J H23 H23 H 0 1 N N N -29.187 0.090 50.042 5.900 0.694 2.238 H23 G6J 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 G6J F2 C2 SING N N 1 G6J N2 C8 DOUB Y N 2 G6J N2 C7 SING Y N 3 G6J C1 C2 DOUB Y N 4 G6J C1 C6 SING Y N 5 G6J N1 C7 SING N N 6 G6J N1 C6 SING N N 7 G6J C8 C9 SING Y N 8 G6J C2 C3 SING Y N 9 G6J C7 N3 DOUB Y N 10 G6J C15 C14 SING N N 11 G6J C6 C5 DOUB Y N 12 G6J C14 C13 SING N N 13 G6J C13 N4 SING N N 14 G6J C9 N4 SING N N 15 G6J C9 C10 DOUB Y N 16 G6J C3 O1 SING N N 17 G6J C3 C4 DOUB Y N 18 G6J N3 C10 SING Y N 19 G6J N4 C11 SING N N 20 G6J C5 C4 SING Y N 21 G6J C10 N5 SING N N 22 G6J C4 F1 SING N N 23 G6J C11 O2 DOUB N N 24 G6J C11 C12 SING N N 25 G6J N5 C12 SING N N 26 G6J N5 C16 SING N N 27 G6J C12 C19 SING N N 28 G6J C16 C17 SING N N 29 G6J C17 C18 SING N N 30 G6J C14 H1 SING N N 31 G6J C14 H2 SING N N 32 G6J C5 H3 SING N N 33 G6J C8 H4 SING N N 34 G6J C12 H5 SING N N 35 G6J C13 H6 SING N N 36 G6J C13 H7 SING N N 37 G6J N1 H8 SING N N 38 G6J C1 H9 SING N N 39 G6J O1 H10 SING N N 40 G6J C15 H11 SING N N 41 G6J C15 H12 SING N N 42 G6J C15 H13 SING N N 43 G6J C16 H14 SING N N 44 G6J C16 H15 SING N N 45 G6J C17 H16 SING N N 46 G6J C17 H17 SING N N 47 G6J C18 H18 SING N N 48 G6J C18 H19 SING N N 49 G6J C18 H20 SING N N 50 G6J C19 H21 SING N N 51 G6J C19 H22 SING N N 52 G6J C19 H23 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 G6J SMILES ACDLabs 12.01 "c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F" G6J InChI InChI 1.03 "InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1" G6J InChIKey InChI 1.03 OQSCAKQGDHBTSX-LLVKDONJSA-N G6J SMILES_CANONICAL CACTVS 3.385 "CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" G6J SMILES CACTVS 3.385 "CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" G6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F" G6J SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F" # 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 G6J "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one" G6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-dipropyl-7~{H}-pteridin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6J "Create component" 2018-05-10 RCSB G6J "Initial release" 2018-05-23 RCSB #