data_FCS # _chem_comp.id FCS _chem_comp.name "(7S)-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 2018-03-23 _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 FCS _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 FCS N2 N1 N 0 1 Y N N -27.043 -56.723 37.300 -1.070 0.751 0.416 N2 FCS 1 FCS C3 C1 C 0 1 Y N N -27.988 -58.389 35.886 1.178 1.354 0.565 C3 FCS 2 FCS C4 C2 C 0 1 Y N N -26.921 -58.173 34.993 1.522 -0.001 0.499 C4 FCS 3 FCS C5 C3 C 0 1 N N N -28.891 -60.188 34.520 3.452 1.968 0.347 C5 FCS 4 FCS C6 C4 C 0 1 N N S -27.650 -60.114 33.656 3.727 0.567 -0.135 C6 FCS 5 FCS C7 C5 C 0 1 N N N -30.200 -59.383 36.414 1.878 3.685 1.112 C7 FCS 6 FCS C8 C6 C 0 1 N N N -30.093 -60.337 37.519 1.547 4.519 -0.055 C8 FCS 7 FCS C9 C7 C 0 1 N N N -29.984 -61.088 38.417 1.283 5.183 -0.986 C9 FCS 8 FCS C10 C8 C 0 1 N N N -25.943 -58.479 32.745 3.024 -1.743 0.012 C10 FCS 9 FCS C11 C9 C 0 1 N N N -26.541 -57.442 31.809 4.443 -2.230 0.311 C11 FCS 10 FCS C12 C10 C 0 1 N N N -25.522 -56.855 30.850 4.612 -3.658 -0.213 C12 FCS 11 FCS C15 C11 C 0 1 N N N -26.794 -61.355 33.809 3.477 0.493 -1.643 C15 FCS 12 FCS C16 C12 C 0 1 Y N N -24.171 -54.985 35.885 -3.042 -1.110 0.089 C16 FCS 13 FCS C17 C13 C 0 1 Y N N -23.932 -55.362 34.568 -3.359 0.043 -0.617 C17 FCS 14 FCS C18 C14 C 0 1 Y N N -22.999 -54.666 33.840 -4.682 0.416 -0.774 C18 FCS 15 FCS C19 C15 C 0 1 Y N N -22.287 -53.608 34.370 -5.693 -0.363 -0.226 C19 FCS 16 FCS C20 C16 C 0 1 Y N N -22.545 -53.254 35.680 -5.376 -1.515 0.480 C20 FCS 17 FCS C21 C17 C 0 1 Y N N -23.471 -53.921 36.440 -4.053 -1.888 0.637 C21 FCS 18 FCS N1 N2 N 0 1 Y N N -25.963 -57.266 35.249 0.553 -0.903 0.394 N1 FCS 19 FCS C1 C18 C 0 1 Y N N -26.057 -56.582 36.400 -0.716 -0.523 0.354 C1 FCS 20 FCS C2 C19 C 0 1 Y N N -27.994 -57.613 37.049 -0.157 1.709 0.521 C2 FCS 21 FCS N3 N3 N 0 1 N N N -28.994 -59.330 35.584 2.187 2.323 0.668 N3 FCS 22 FCS N4 N4 N 0 1 N N N -26.847 -58.891 33.832 2.849 -0.387 0.550 N4 FCS 23 FCS O1 O1 O 0 1 N N N -29.765 -61.002 34.267 4.357 2.770 0.447 O1 FCS 24 FCS C13 C20 C 0 1 N N N -24.752 -57.959 30.148 4.496 -3.659 -1.738 C13 FCS 25 FCS C14 C21 C 0 1 N N N -26.182 -55.935 29.837 5.988 -4.191 0.195 C14 FCS 26 FCS N5 N5 N 0 1 N N N -25.118 -55.652 36.695 -1.704 -1.490 0.243 N5 FCS 27 FCS F1 F1 F 0 1 N N N -21.866 -52.227 36.223 -6.359 -2.272 1.013 F1 FCS 28 FCS F2 F2 F 0 1 N N N -22.761 -55.016 32.565 -4.991 1.538 -1.461 F2 FCS 29 FCS O2 O2 O 0 1 N N N -21.384 -52.948 33.613 -6.994 0.005 -0.380 O2 FCS 30 FCS H1 H1 H 0 1 N N N -28.002 -60.112 32.614 4.766 0.314 0.072 H1 FCS 31 FCS H2 H2 H 0 1 N N N -30.382 -58.382 36.832 2.744 4.105 1.625 H2 FCS 32 FCS H3 H3 H 0 1 N N N -31.050 -59.676 35.779 1.029 3.661 1.794 H3 FCS 33 FCS H4 H4 H 0 1 N N N -29.886 -61.765 39.227 1.047 5.778 -1.819 H4 FCS 34 FCS H5 H5 H 0 1 N N N -25.682 -59.370 32.154 2.863 -1.730 -1.066 H5 FCS 35 FCS H6 H6 H 0 1 N N N -25.032 -58.057 33.193 2.303 -2.414 0.479 H6 FCS 36 FCS H7 H7 H 0 1 N N N -26.965 -56.626 32.413 5.163 -1.575 -0.180 H7 FCS 37 FCS H8 H8 H 0 1 N N N -27.341 -57.918 31.223 4.614 -2.215 1.387 H8 FCS 38 FCS H9 H9 H 0 1 N N N -24.806 -56.259 31.436 3.836 -4.295 0.211 H9 FCS 39 FCS H10 H10 H 0 1 N N N -27.418 -62.251 33.673 2.410 0.595 -1.840 H10 FCS 40 FCS H11 H11 H 0 1 N N N -25.996 -61.346 33.052 4.017 1.298 -2.141 H11 FCS 41 FCS H12 H12 H 0 1 N N N -26.346 -61.370 34.813 3.827 -0.468 -2.022 H12 FCS 42 FCS H13 H13 H 0 1 N N N -24.470 -56.187 34.126 -2.573 0.649 -1.043 H13 FCS 43 FCS H14 H14 H 0 1 N N N -23.655 -53.622 37.461 -3.807 -2.787 1.183 H14 FCS 44 FCS H15 H15 H 0 1 N N N -28.795 -57.742 37.762 -0.452 2.747 0.571 H15 FCS 45 FCS H16 H16 H 0 1 N N N -24.282 -58.613 30.898 5.273 -3.022 -2.162 H16 FCS 46 FCS H17 H17 H 0 1 N N N -25.442 -58.549 29.527 4.617 -4.676 -2.111 H17 FCS 47 FCS H18 H18 H 0 1 N N N -23.974 -57.515 29.510 3.516 -3.279 -2.028 H18 FCS 48 FCS H19 H19 H 0 1 N N N -26.734 -55.143 30.365 6.070 -4.190 1.281 H19 FCS 49 FCS H20 H20 H 0 1 N N N -25.411 -55.480 29.198 6.108 -5.208 -0.178 H20 FCS 50 FCS H21 H21 H 0 1 N N N -26.879 -56.515 29.215 6.764 -3.554 -0.229 H21 FCS 51 FCS H22 H22 H 0 1 N N N -25.089 -55.390 37.660 -1.467 -2.431 0.273 H22 FCS 52 FCS H23 H23 H 0 1 N N N -20.987 -52.254 34.126 -7.414 -0.359 -1.172 H23 FCS 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 FCS C14 C12 SING N N 1 FCS C13 C12 SING N N 2 FCS C12 C11 SING N N 3 FCS C11 C10 SING N N 4 FCS F2 C18 SING N N 5 FCS C10 N4 SING N N 6 FCS O2 C19 SING N N 7 FCS C6 C15 SING N N 8 FCS C6 N4 SING N N 9 FCS C6 C5 SING N N 10 FCS N4 C4 SING N N 11 FCS C18 C19 DOUB Y N 12 FCS C18 C17 SING Y N 13 FCS O1 C5 DOUB N N 14 FCS C19 C20 SING Y N 15 FCS C5 N3 SING N N 16 FCS C17 C16 DOUB Y N 17 FCS C4 N1 DOUB Y N 18 FCS C4 C3 SING Y N 19 FCS N1 C1 SING Y N 20 FCS N3 C3 SING N N 21 FCS N3 C7 SING N N 22 FCS C20 F1 SING N N 23 FCS C20 C21 DOUB Y N 24 FCS C16 C21 SING Y N 25 FCS C16 N5 SING N N 26 FCS C3 C2 DOUB Y N 27 FCS C1 N5 SING N N 28 FCS C1 N2 DOUB Y N 29 FCS C7 C8 SING N N 30 FCS C2 N2 SING Y N 31 FCS C8 C9 TRIP N N 32 FCS C6 H1 SING N N 33 FCS C7 H2 SING N N 34 FCS C7 H3 SING N N 35 FCS C9 H4 SING N N 36 FCS C10 H5 SING N N 37 FCS C10 H6 SING N N 38 FCS C11 H7 SING N N 39 FCS C11 H8 SING N N 40 FCS C12 H9 SING N N 41 FCS C15 H10 SING N N 42 FCS C15 H11 SING N N 43 FCS C15 H12 SING N N 44 FCS C17 H13 SING N N 45 FCS C21 H14 SING N N 46 FCS C2 H15 SING N N 47 FCS C13 H16 SING N N 48 FCS C13 H17 SING N N 49 FCS C13 H18 SING N N 50 FCS C14 H19 SING N N 51 FCS C14 H20 SING N N 52 FCS C14 H21 SING N N 53 FCS N5 H22 SING N N 54 FCS 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 FCS SMILES ACDLabs 12.01 "n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F" FCS 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-/m0/s1" FCS InChIKey InChI 1.03 IHZPRIAIJQSUAF-ZDUSSCGKSA-N FCS 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" FCS SMILES CACTVS 3.385 "CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" FCS 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" FCS 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 FCS "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" FCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{S})-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 FCS "Create component" 2018-03-23 RCSB FCS "Initial release" 2018-04-04 RCSB #