data_F7D # _chem_comp.id F7D _chem_comp.name "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 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 2018-03-08 _chem_comp.pdbx_modified_date 2018-03-16 _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 383.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7D _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 6CMM _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 F7D C4 C1 C 0 1 Y N N -30.448 2.504 49.044 -1.821 -0.477 -0.581 C4 F7D 1 F7D C14 C2 C 0 1 Y N N -26.987 6.194 48.134 2.873 0.851 -0.020 C14 F7D 2 F7D C5 C3 C 0 1 Y N N -28.855 4.491 48.111 0.467 0.860 -0.214 C5 F7D 3 F7D C6 C4 C 0 1 Y N N -30.250 2.732 47.661 -0.605 -1.126 -0.690 C6 F7D 4 F7D C11 C5 C 0 1 N N N -30.454 5.128 52.702 -2.548 2.124 2.121 C11 F7D 5 F7D C7 C6 C 0 1 N N N -29.312 1.070 52.339 -5.398 1.694 -0.775 C7 F7D 6 F7D C8 C7 C 0 1 N N N -32.018 0.600 48.637 -3.090 -2.621 -0.707 C8 F7D 7 F7D C9 C8 C 0 1 N N N -33.158 1.272 48.005 -3.365 -3.039 0.677 C9 F7D 8 F7D C10 C9 C 0 1 N N N -29.397 4.219 52.255 -3.537 1.516 1.216 C10 F7D 9 F7D C12 C10 C 0 1 N N N -31.324 5.827 53.070 -1.759 2.609 2.843 C12 F7D 10 F7D C13 C11 C 0 1 N N N -34.082 1.780 47.486 -3.584 -3.373 1.781 C13 F7D 11 F7D N1 N1 N 0 1 N N N -29.882 3.213 51.298 -3.035 1.567 -0.163 N1 F7D 12 F7D N2 N2 N 0 1 N N N -31.265 1.461 49.561 -3.032 -1.158 -0.772 N2 F7D 13 F7D C3 C12 C 0 1 Y N N -29.771 3.383 49.922 -1.834 0.890 -0.279 C3 F7D 14 F7D N3 N3 N 0 1 Y N N -28.989 4.371 49.446 -0.678 1.519 -0.105 N3 F7D 15 F7D C1 C13 C 0 1 N N N -31.356 1.211 50.909 -4.145 -0.430 -1.018 C1 F7D 16 F7D C2 C14 C 0 1 N N R -30.437 1.967 51.851 -4.041 1.071 -1.107 C2 F7D 17 F7D N4 N4 N 0 1 Y N N -29.472 3.710 47.207 0.510 -0.432 -0.501 N4 F7D 18 F7D O1 O1 O 0 1 N N N -32.117 0.363 51.361 -5.216 -0.979 -1.166 O1 F7D 19 F7D N5 N5 N 0 1 N N N -28.080 5.479 47.587 1.658 1.547 -0.027 N5 F7D 20 F7D C15 C15 C 0 1 Y N N -26.849 6.404 49.505 4.003 1.422 -0.591 C15 F7D 21 F7D C16 C16 C 0 1 Y N N -25.778 7.125 49.971 5.203 0.735 -0.583 C16 F7D 22 F7D C17 C17 C 0 1 Y N N -24.826 7.652 49.116 5.279 -0.524 -0.005 C17 F7D 23 F7D C18 C18 C 0 1 Y N N -24.983 7.432 47.754 4.149 -1.095 0.566 C18 F7D 24 F7D C19 C19 C 0 1 Y N N -26.045 6.720 47.253 2.950 -0.406 0.563 C19 F7D 25 F7D F1 F1 F 0 1 N N N -24.068 7.935 46.897 4.223 -2.321 1.128 F1 F7D 26 F7D O2 O2 O 0 1 N N N -23.796 8.350 49.625 6.460 -1.200 0.003 O2 F7D 27 F7D F2 F2 F 0 1 N N N -25.642 7.323 51.303 6.303 1.290 -1.139 F2 F7D 28 F7D H1 H1 H 0 1 N N N -30.748 2.089 46.950 -0.564 -2.180 -0.924 H1 F7D 29 F7D H2 H2 H 0 1 N N N -28.659 1.637 53.019 -5.295 2.777 -0.710 H2 F7D 30 F7D H3 H3 H 0 1 N N N -29.737 0.207 52.873 -6.114 1.444 -1.558 H3 F7D 31 F7D H4 H4 H 0 1 N N N -28.726 0.716 51.478 -5.753 1.304 0.179 H4 F7D 32 F7D H5 H5 H 0 1 N N N -32.394 -0.268 49.199 -2.136 -3.037 -1.030 H5 F7D 33 F7D H6 H6 H 0 1 N N N -31.335 0.257 47.846 -3.884 -2.982 -1.360 H6 F7D 34 F7D H7 H7 H 0 1 N N N -28.985 3.700 53.133 -3.703 0.477 1.504 H7 F7D 35 F7D H8 H8 H 0 1 N N N -28.605 4.810 51.773 -4.476 2.065 1.282 H8 F7D 36 F7D H9 H9 H 0 1 N N N -32.109 6.458 53.402 -1.054 3.042 3.489 H9 F7D 37 F7D H10 H10 H 0 1 N N N -34.915 2.238 47.018 -3.780 -3.672 2.769 H10 F7D 38 F7D H11 H11 H 0 1 N N N -31.036 2.236 52.734 -3.755 1.354 -2.121 H11 F7D 39 F7D H12 H12 H 0 1 N N N -28.324 5.746 46.655 1.648 2.508 0.098 H12 F7D 40 F7D H13 H13 H 0 1 N N N -27.578 6.003 50.194 3.944 2.402 -1.041 H13 F7D 41 F7D H14 H14 H 0 1 N N N -26.149 6.570 46.189 2.071 -0.850 1.007 H14 F7D 42 F7D H15 H15 H 0 1 N N N -23.873 8.385 50.571 7.008 -1.027 0.781 H15 F7D 43 # 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 F7D F1 C18 SING N N 1 F7D N4 C6 DOUB Y N 2 F7D N4 C5 SING Y N 3 F7D C19 C18 DOUB Y N 4 F7D C19 C14 SING Y N 5 F7D C13 C9 TRIP N N 6 F7D N5 C5 SING N N 7 F7D N5 C14 SING N N 8 F7D C6 C4 SING Y N 9 F7D C18 C17 SING Y N 10 F7D C9 C8 SING N N 11 F7D C5 N3 DOUB Y N 12 F7D C14 C15 DOUB Y N 13 F7D C8 N2 SING N N 14 F7D C4 N2 SING N N 15 F7D C4 C3 DOUB Y N 16 F7D C17 O2 SING N N 17 F7D C17 C16 DOUB Y N 18 F7D N3 C3 SING Y N 19 F7D C15 C16 SING Y N 20 F7D N2 C1 SING N N 21 F7D C3 N1 SING N N 22 F7D C16 F2 SING N N 23 F7D C1 O1 DOUB N N 24 F7D C1 C2 SING N N 25 F7D N1 C2 SING N N 26 F7D N1 C10 SING N N 27 F7D C2 C7 SING N N 28 F7D C10 C11 SING N N 29 F7D C11 C12 TRIP N N 30 F7D C6 H1 SING N N 31 F7D C7 H2 SING N N 32 F7D C7 H3 SING N N 33 F7D C7 H4 SING N N 34 F7D C8 H5 SING N N 35 F7D C8 H6 SING N N 36 F7D C10 H7 SING N N 37 F7D C10 H8 SING N N 38 F7D C12 H9 SING N N 39 F7D C13 H10 SING N N 40 F7D C2 H11 SING N N 41 F7D N5 H12 SING N N 42 F7D C15 H13 SING N N 43 F7D C19 H14 SING N N 44 F7D O2 H15 SING N N 45 # 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 F7D SMILES ACDLabs 12.01 "c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F" F7D InChI InChI 1.03 "InChI=1S/C19H15F2N5O2/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/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1" F7D InChIKey InChI 1.03 KDZIESJUFYBJGD-LLVKDONJSA-N F7D SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" F7D SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" F7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C" F7D SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#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 F7D "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" F7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-bis(prop-2-ynyl)-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 F7D "Create component" 2018-03-08 RCSB F7D "Initial release" 2018-03-21 RCSB #