data_FTB # _chem_comp.id FTB _chem_comp.name "N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 463.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NHX _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 FTB O33 O33 O 0 1 N N N 35.801 51.446 34.058 -0.004 -0.899 7.447 O33 FTB 1 FTB C32 C32 C 0 1 N N N 36.099 51.369 35.245 -0.967 -1.584 7.173 C32 FTB 2 FTB C34 C34 C 0 1 N N N 35.520 52.391 36.180 -1.347 -2.739 8.064 C34 FTB 3 FTB N31 N31 N 0 1 N N N 36.939 50.387 35.739 -1.697 -1.313 6.073 N31 FTB 4 FTB C28 C28 C 0 1 Y N N 37.602 49.319 35.008 -1.280 -0.315 5.185 C28 FTB 5 FTB C29 C29 C 0 1 Y N N 38.501 48.466 35.675 0.074 -0.086 4.982 C29 FTB 6 FTB C30 C30 C 0 1 Y N N 39.152 47.429 34.977 0.483 0.899 4.106 C30 FTB 7 FTB C27 C27 C 0 1 Y N N 37.376 49.121 33.630 -2.219 0.448 4.506 C27 FTB 8 FTB C26 C26 C 0 1 Y N N 38.028 48.088 32.932 -1.804 1.436 3.634 C26 FTB 9 FTB C25 C25 C 0 1 Y N N 38.909 47.231 33.606 -0.455 1.658 3.431 C25 FTB 10 FTB C24 C24 C 0 1 N N N 39.608 46.129 32.835 -0.006 2.733 2.475 C24 FTB 11 FTB C1 C1 C 0 1 Y N N 38.831 44.840 32.887 0.144 2.148 1.095 C1 FTB 12 FTB N2 N2 N 0 1 Y N N 39.155 43.900 33.803 0.954 1.170 0.775 N2 FTB 13 FTB C3 C3 C 0 1 Y N N 38.264 42.924 33.545 0.835 0.892 -0.525 C3 FTB 14 FTB N6 N6 N 0 1 Y N N 38.217 41.749 34.244 1.444 -0.020 -1.371 N6 FTB 15 FTB C12 C12 C 0 1 N N N 39.159 41.444 35.346 2.447 -0.949 -0.845 C12 FTB 16 FTB C13 C13 C 0 1 N N N 40.202 40.399 34.878 3.836 -0.317 -0.954 C13 FTB 17 FTB C14 C14 C 0 1 N N N 41.137 39.968 36.018 4.883 -1.288 -0.404 C14 FTB 18 FTB C15 C15 C 0 1 N N N 41.952 38.737 35.630 6.272 -0.656 -0.514 C15 FTB 19 FTB C4 C4 C 0 1 Y N N 37.446 43.273 32.515 -0.108 1.766 -1.049 C4 FTB 20 FTB N5 N5 N 0 1 Y N N 37.789 44.506 32.081 -0.533 2.551 0.003 N5 FTB 21 FTB C9 C9 C 0 1 Y N N 36.447 42.400 32.087 -0.426 1.692 -2.422 C9 FTB 22 FTB O10 O10 O 0 1 N N N 35.674 42.681 31.166 -1.254 2.444 -2.904 O10 FTB 23 FTB N8 N8 N 0 1 Y N N 36.380 41.186 32.778 0.197 0.778 -3.194 N8 FTB 24 FTB C7 C7 C 0 1 Y N N 37.245 40.859 33.837 1.112 -0.058 -2.675 C7 FTB 25 FTB O11 O11 O 0 1 N N N 37.131 39.793 34.415 1.653 -0.869 -3.401 O11 FTB 26 FTB C16 C16 C 0 1 N N N 35.675 40.031 32.173 -0.128 0.696 -4.620 C16 FTB 27 FTB C17 C17 C 0 1 Y N N 34.281 40.017 32.752 -1.264 -0.273 -4.821 C17 FTB 28 FTB C18 C18 C 0 1 Y N N 34.025 40.350 34.100 -2.447 0.156 -5.392 C18 FTB 29 FTB C19 C19 C 0 1 Y N N 32.713 40.334 34.604 -3.489 -0.733 -5.577 C19 FTB 30 FTB C20 C20 C 0 1 Y N N 31.651 39.968 33.764 -3.349 -2.053 -5.190 C20 FTB 31 FTB C21 C21 C 0 1 Y N N 31.899 39.634 32.421 -2.168 -2.485 -4.619 C21 FTB 32 FTB C22 C22 C 0 1 Y N N 33.212 39.665 31.923 -1.121 -1.596 -4.439 C22 FTB 33 FTB F F F 0 1 N N N 33.437 39.332 30.635 0.034 -2.017 -3.881 F FTB 34 FTB H341 1H34 H 0 0 N N N 34.410 52.392 36.080 -0.646 -2.802 8.897 H341 FTB 35 FTB H342 2H34 H 0 0 N N N 35.791 52.321 37.259 -2.355 -2.586 8.448 H342 FTB 36 FTB H343 3H34 H 0 0 N N N 35.766 53.412 35.806 -1.313 -3.666 7.491 H343 FTB 37 FTB H31 H31 H 0 1 N N N 37.085 50.458 36.746 -2.511 -1.810 5.897 H31 FTB 38 FTB H29 H29 H 0 1 N N N 38.697 48.611 36.751 0.807 -0.679 5.509 H29 FTB 39 FTB H30 H30 H 0 1 N N N 39.857 46.767 35.508 1.536 1.077 3.947 H30 FTB 40 FTB H27 H27 H 0 1 N N N 36.679 49.784 33.090 -3.273 0.272 4.661 H27 FTB 41 FTB H26 H26 H 0 1 N N N 37.848 47.950 31.853 -2.535 2.030 3.106 H26 FTB 42 FTB H241 1H24 H 0 0 N N N 40.657 45.988 33.186 0.951 3.136 2.805 H241 FTB 43 FTB H242 2H24 H 0 0 N N N 39.818 46.437 31.784 -0.747 3.532 2.452 H242 FTB 44 FTB H121 1H12 H 0 0 N N N 38.628 41.119 36.271 2.422 -1.875 -1.421 H121 FTB 45 FTB H122 2H12 H 0 0 N N N 39.642 42.364 35.750 2.228 -1.166 0.200 H122 FTB 46 FTB H131 1H13 H 0 0 N N N 40.780 40.770 33.999 3.860 0.607 -0.378 H131 FTB 47 FTB H132 2H13 H 0 0 N N N 39.708 39.518 34.405 4.055 -0.100 -2.000 H132 FTB 48 FTB H141 1H14 H 0 0 N N N 40.577 39.805 36.968 4.858 -2.213 -0.980 H141 FTB 49 FTB H142 2H14 H 0 0 N N N 41.794 40.806 36.348 4.664 -1.505 0.640 H142 FTB 50 FTB H151 1H15 H 0 0 N N N 42.513 38.900 34.680 7.018 -1.347 -0.122 H151 FTB 51 FTB H152 2H15 H 0 0 N N N 42.631 38.424 36.458 6.491 -0.439 -1.559 H152 FTB 52 FTB H153 3H15 H 0 0 N N N 41.295 37.899 35.300 6.296 0.269 0.061 H153 FTB 53 FTB HN5 HN5 H 0 1 N N N 37.366 45.051 31.330 -1.196 3.259 -0.035 HN5 FTB 54 FTB H161 1H16 H 0 0 N N N 36.217 39.066 32.309 -0.423 1.681 -4.983 H161 FTB 55 FTB H162 2H16 H 0 0 N N N 35.687 40.044 31.058 0.745 0.351 -5.173 H162 FTB 56 FTB H18 H18 H 0 1 N N N 34.859 40.626 34.767 -2.558 1.187 -5.694 H18 FTB 57 FTB H19 H19 H 0 1 N N N 32.518 40.608 35.655 -4.413 -0.396 -6.023 H19 FTB 58 FTB H20 H20 H 0 1 N N N 30.622 39.943 34.159 -4.164 -2.747 -5.335 H20 FTB 59 FTB H21 H21 H 0 1 N N N 31.065 39.348 31.759 -2.059 -3.516 -4.317 H21 FTB 60 # # 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 FTB O33 C32 DOUB N N 1 FTB C32 C34 SING N N 2 FTB C32 N31 SING N N 3 FTB C34 H341 SING N N 4 FTB C34 H342 SING N N 5 FTB C34 H343 SING N N 6 FTB N31 C28 SING N N 7 FTB N31 H31 SING N N 8 FTB C28 C29 DOUB Y N 9 FTB C28 C27 SING Y N 10 FTB C29 C30 SING Y N 11 FTB C29 H29 SING N N 12 FTB C30 C25 DOUB Y N 13 FTB C30 H30 SING N N 14 FTB C27 C26 DOUB Y N 15 FTB C27 H27 SING N N 16 FTB C26 C25 SING Y N 17 FTB C26 H26 SING N N 18 FTB C25 C24 SING N N 19 FTB C24 C1 SING N N 20 FTB C24 H241 SING N N 21 FTB C24 H242 SING N N 22 FTB C1 N2 DOUB Y N 23 FTB C1 N5 SING Y N 24 FTB N2 C3 SING Y N 25 FTB C3 N6 SING Y N 26 FTB C3 C4 DOUB Y N 27 FTB N6 C12 SING N N 28 FTB N6 C7 SING Y N 29 FTB C12 C13 SING N N 30 FTB C12 H121 SING N N 31 FTB C12 H122 SING N N 32 FTB C13 C14 SING N N 33 FTB C13 H131 SING N N 34 FTB C13 H132 SING N N 35 FTB C14 C15 SING N N 36 FTB C14 H141 SING N N 37 FTB C14 H142 SING N N 38 FTB C15 H151 SING N N 39 FTB C15 H152 SING N N 40 FTB C15 H153 SING N N 41 FTB C4 N5 SING Y N 42 FTB C4 C9 SING Y N 43 FTB N5 HN5 SING N N 44 FTB C9 O10 DOUB N N 45 FTB C9 N8 SING Y N 46 FTB N8 C7 SING Y N 47 FTB N8 C16 SING N N 48 FTB C7 O11 DOUB N N 49 FTB C16 C17 SING N N 50 FTB C16 H161 SING N N 51 FTB C16 H162 SING N N 52 FTB C17 C18 DOUB Y N 53 FTB C17 C22 SING Y N 54 FTB C18 C19 SING Y N 55 FTB C18 H18 SING N N 56 FTB C19 C20 DOUB Y N 57 FTB C19 H19 SING N N 58 FTB C20 C21 SING Y N 59 FTB C20 H20 SING N N 60 FTB C21 C22 DOUB Y N 61 FTB C21 H21 SING N N 62 FTB C22 F SING N N 63 # # 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 FTB SMILES ACDLabs 10.04 "Fc1ccccc1CN3C(=O)N(c2nc(nc2C3=O)Cc4ccc(NC(=O)C)cc4)CCCC" FTB SMILES_CANONICAL CACTVS 3.341 "CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13" FTB SMILES CACTVS 3.341 "CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13" FTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F" FTB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F" FTB InChI InChI 1.03 "InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)" FTB InChIKey InChI 1.03 JHSHXKJSPVHPCJ-UHFFFAOYSA-N # # 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 FTB "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-{[3-butyl-1-(2-fluorobenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamide" FTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTB "Create component" 2003-01-08 RCSB FTB "Modify descriptor" 2011-06-04 RCSB FTB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FTB _pdbx_chem_comp_synonyms.name "1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##