data_F87 # _chem_comp.id F87 _chem_comp.name "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 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 2018-03-13 _chem_comp.pdbx_modified_date 2018-03-29 _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 415.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F87 _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 6CNX _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 F87 N2 N1 N 0 1 Y N N 28.379 5.272 11.506 0.718 -0.844 -0.335 N2 F87 1 F87 C3 C1 C 0 1 Y N N 29.600 6.364 13.237 -1.589 -1.190 -0.302 C3 F87 2 F87 C4 C2 C 0 1 Y N N 29.374 5.237 14.051 -1.737 0.021 0.383 C4 F87 3 F87 C5 C3 C 0 1 N N N 30.827 7.509 14.997 -3.932 -1.351 -0.580 C5 F87 4 F87 C6 C4 C 0 1 N N R 30.427 6.411 15.962 -4.017 0.114 -0.236 C6 F87 5 F87 C7 C5 C 0 1 N N N 30.542 8.620 12.848 -2.599 -3.370 -0.976 C7 F87 6 F87 C8 C6 C 0 1 N N N 31.554 8.354 11.822 -2.692 -4.194 0.240 C8 F87 7 F87 C9 C7 C 0 1 N N N 32.344 8.113 10.988 -2.766 -4.852 1.210 C9 F87 8 F87 C10 C8 C 0 1 N N N 29.891 3.944 16.107 -2.988 1.907 1.019 C10 F87 9 F87 C11 C9 C 0 1 N N N 28.608 3.607 16.848 -2.707 2.662 -0.281 C11 F87 10 F87 C12 C10 C 0 1 N N N 28.520 2.126 17.220 -2.701 4.167 -0.006 C12 F87 11 F87 C15 C11 C 0 1 N N N 29.535 6.948 17.064 -5.402 0.421 0.336 C15 F87 12 F87 C16 C12 C 0 1 Y N N 27.045 2.041 12.557 2.944 0.574 0.364 C16 F87 13 F87 C17 C13 C 0 1 Y N N 27.864 1.364 13.453 3.961 1.448 0.003 C17 F87 14 F87 C18 C14 C 0 1 Y N N 27.374 0.254 14.093 5.232 0.963 -0.250 C18 F87 15 F87 C19 C15 C 0 1 Y N N 26.089 -0.205 13.878 5.491 -0.396 -0.142 C19 F87 16 F87 C20 C16 C 0 1 Y N N 25.299 0.483 12.973 4.474 -1.270 0.220 C20 F87 17 F87 C21 C17 C 0 1 Y N N 25.759 1.587 12.303 3.204 -0.786 0.473 C21 F87 18 F87 N1 N2 N 0 1 Y N N 28.685 4.179 13.594 -0.653 0.732 0.668 N1 F87 19 F87 C1 C18 C 0 1 Y N N 28.222 4.234 12.336 0.547 0.299 0.312 C1 F87 20 F87 C2 C19 C 0 1 Y N N 29.065 6.318 11.947 -0.319 -1.608 -0.656 C2 F87 21 F87 N3 N3 N 0 1 N N N 30.325 7.469 13.724 -2.722 -1.955 -0.617 N3 F87 22 F87 N4 N4 N 0 1 N N N 29.873 5.197 15.334 -2.994 0.462 0.755 N4 F87 23 F87 O1 O1 O 0 1 N N N 31.558 8.415 15.369 -4.939 -1.982 -0.822 O1 F87 24 F87 C13 C20 C 0 1 N N N 29.564 1.721 18.246 -1.533 4.511 0.922 C13 F87 25 F87 C14 C21 C 0 1 N N N 27.133 1.720 17.682 -2.544 4.926 -1.325 C14 F87 26 F87 N5 N5 N 0 1 N N N 27.504 3.187 11.871 1.660 1.065 0.625 N5 F87 27 F87 F1 F1 F 0 1 N N N 24.051 0.048 12.734 4.726 -2.593 0.324 F1 F87 28 F87 F2 F2 F 0 1 N N N 28.154 -0.405 14.970 6.221 1.813 -0.602 F2 F87 29 F87 O2 O2 O 0 1 N N N 25.644 -1.288 14.527 6.741 -0.873 -0.390 O2 F87 30 F87 H1 H1 H 0 1 N N N 31.358 6.099 16.459 -3.859 0.706 -1.138 H1 F87 31 F87 H2 H2 H 0 1 N N N 30.873 9.472 13.459 -1.636 -3.540 -1.457 H2 F87 32 F87 H3 H3 H 0 1 N N N 29.593 8.871 12.352 -3.401 -3.642 -1.662 H3 F87 33 F87 H4 H4 H 0 1 N N N 33.057 7.895 10.235 -2.833 -5.440 2.077 H4 F87 34 F87 H5 H5 H 0 1 N N N 30.105 3.120 15.410 -2.212 2.140 1.749 H5 F87 35 F87 H6 H6 H 0 1 N N N 30.700 4.016 16.849 -3.959 2.209 1.412 H6 F87 36 F87 H7 H7 H 0 1 N N N 28.565 4.206 17.770 -1.736 2.361 -0.674 H7 F87 37 F87 H8 H8 H 0 1 N N N 27.752 3.861 16.205 -3.483 2.430 -1.011 H8 F87 38 F87 H9 H9 H 0 1 N N N 28.733 1.555 16.304 -3.639 4.454 0.469 H9 F87 39 F87 H10 H10 H 0 1 N N N 29.262 6.130 17.747 -5.564 -0.175 1.234 H10 F87 40 F87 H11 H11 H 0 1 N N N 30.072 7.728 17.623 -5.466 1.480 0.585 H11 F87 41 F87 H12 H12 H 0 1 N N N 28.623 7.376 16.622 -6.163 0.176 -0.405 H12 F87 42 F87 H13 H13 H 0 1 N N N 28.871 1.707 13.642 3.760 2.506 -0.082 H13 F87 43 F87 H14 H14 H 0 1 N N N 25.130 2.096 11.588 2.413 -1.465 0.754 H14 F87 44 F87 H15 H15 H 0 1 N N N 29.215 7.161 11.288 -0.174 -2.539 -1.184 H15 F87 45 F87 H16 H16 H 0 1 N N N 29.456 0.651 18.477 -0.595 4.225 0.446 H16 F87 46 F87 H17 H17 H 0 1 N N N 30.569 1.909 17.840 -1.528 5.583 1.118 H17 F87 47 F87 H18 H18 H 0 1 N N N 29.423 2.310 19.164 -1.645 3.970 1.861 H18 F87 48 F87 H19 H19 H 0 1 N N N 27.129 0.650 17.935 -3.376 4.682 -1.986 H19 F87 49 F87 H20 H20 H 0 1 N N N 26.856 2.308 18.570 -2.540 5.999 -1.129 H20 F87 50 F87 H21 H21 H 0 1 N N N 26.408 1.909 16.876 -1.606 4.640 -1.800 H21 F87 51 F87 H22 H22 H 0 1 N N N 27.263 3.230 10.901 1.547 1.942 1.026 H22 F87 52 F87 H23 H23 H 0 1 N N N 26.327 -1.617 15.100 7.313 -0.903 0.389 H23 F87 53 # 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 F87 C9 C8 TRIP N N 1 F87 N2 C2 DOUB Y N 2 F87 N2 C1 SING Y N 3 F87 C8 C7 SING N N 4 F87 N5 C1 SING N N 5 F87 N5 C16 SING N N 6 F87 C2 C3 SING Y N 7 F87 C21 C16 DOUB Y N 8 F87 C21 C20 SING Y N 9 F87 C1 N1 DOUB Y N 10 F87 C16 C17 SING Y N 11 F87 F1 C20 SING N N 12 F87 C7 N3 SING N N 13 F87 C20 C19 DOUB Y N 14 F87 C3 N3 SING N N 15 F87 C3 C4 DOUB Y N 16 F87 C17 C18 DOUB Y N 17 F87 N1 C4 SING Y N 18 F87 N3 C5 SING N N 19 F87 C19 C18 SING Y N 20 F87 C19 O2 SING N N 21 F87 C4 N4 SING N N 22 F87 C18 F2 SING N N 23 F87 C5 O1 DOUB N N 24 F87 C5 C6 SING N N 25 F87 N4 C6 SING N N 26 F87 N4 C10 SING N N 27 F87 C6 C15 SING N N 28 F87 C10 C11 SING N N 29 F87 C11 C12 SING N N 30 F87 C12 C14 SING N N 31 F87 C12 C13 SING N N 32 F87 C6 H1 SING N N 33 F87 C7 H2 SING N N 34 F87 C7 H3 SING N N 35 F87 C9 H4 SING N N 36 F87 C10 H5 SING N N 37 F87 C10 H6 SING N N 38 F87 C11 H7 SING N N 39 F87 C11 H8 SING N N 40 F87 C12 H9 SING N N 41 F87 C15 H10 SING N N 42 F87 C15 H11 SING N N 43 F87 C15 H12 SING N N 44 F87 C17 H13 SING N N 45 F87 C21 H14 SING N N 46 F87 C2 H15 SING N N 47 F87 C13 H16 SING N N 48 F87 C13 H17 SING N N 49 F87 C13 H18 SING N N 50 F87 C14 H19 SING N N 51 F87 C14 H20 SING N N 52 F87 C14 H21 SING N N 53 F87 N5 H22 SING N N 54 F87 O2 H23 SING N N 55 # 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 F87 SMILES ACDLabs 12.01 "n2cc1N(C(=O)C(C)N(c1nc2Nc3cc(F)c(O)c(c3)F)CCC(C)C)CC#C" F87 InChI InChI 1.03 "InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m1/s1" F87 InChIKey InChI 1.03 IHZPRIAIJQSUAF-CYBMUJFWSA-N F87 SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" F87 SMILES CACTVS 3.385 "CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" F87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C" F87 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CCC(C)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 F87 "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" F87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-8-(3-methylbutyl)-5-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 F87 "Create component" 2018-03-13 RCSB F87 "Initial release" 2018-04-04 RCSB #