data_UN8
# 
_chem_comp.id                                    UN8 
_chem_comp.name                                  N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 F N7 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        565.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UN8 
_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        ? 
_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 
UN8 O2   O2   O 0 1 N N N 22.030 -3.043 46.540 -6.797 1.116  -0.422 O2   UN8 1  
UN8 S1   S1   S 0 1 N N N 23.204 -4.017 46.206 -6.392 0.480  0.783  S1   UN8 2  
UN8 O1   O1   O 0 1 N N N 23.920 -4.330 47.561 -7.157 0.424  1.980  O1   UN8 3  
UN8 C1   C1   C 0 1 Y N N 24.319 -3.166 45.086 -6.054 -1.194 0.352  C1   UN8 4  
UN8 C2   C2   C 0 1 Y N N 24.076 -1.952 44.468 -6.057 -2.245 1.194  C2   UN8 5  
UN8 N5   N5   N 0 1 Y N N 25.178 -1.680 43.729 -5.745 -3.350 0.450  N5   UN8 6  
UN8 C4   C4   C 0 1 N N N 25.424 -0.514 42.890 -5.632 -4.725 0.942  C4   UN8 7  
UN8 C3   C3   C 0 1 Y N N 26.032 -2.707 43.916 -5.562 -2.936 -0.822 C3   UN8 8  
UN8 N7   N7   N 0 1 Y N N 25.532 -3.646 44.754 -5.753 -1.646 -0.874 N7   UN8 9  
UN8 N4   N4   N 0 1 N N N 22.443 -5.581 45.793 -4.953 1.185  1.202  N4   UN8 10 
UN8 C8   C8   C 0 1 Y N N 22.124 -6.049 44.468 -3.948 1.341  0.246  C8   UN8 11 
UN8 C9   C9   C 0 1 Y N N 22.475 -7.334 44.013 -3.260 2.544  0.148  C9   UN8 12 
UN8 C30  C30  C 0 1 Y N N 22.139 -7.749 42.718 -2.267 2.696  -0.799 C30  UN8 13 
UN8 C7   C7   C 0 1 Y N N 21.413 -5.203 43.615 -3.633 0.294  -0.611 C7   UN8 14 
UN8 C6   C6   C 0 1 Y N N 21.071 -5.595 42.325 -2.642 0.454  -1.560 C6   UN8 15 
UN8 C5   C5   C 0 1 Y N N 21.424 -6.877 41.876 -1.956 1.651  -1.650 C5   UN8 16 
UN8 C16  C16  C 0 1 N N N 21.061 -7.294 40.491 -0.871 1.820  -2.683 C16  UN8 17 
UN8 C14  C14  C 0 1 Y N N 22.028 -6.675 39.548 0.452  1.402  -2.094 C14  UN8 18 
UN8 N15  N15  N 0 1 Y N N 23.215 -7.218 39.151 1.279  0.480  -2.623 N15  UN8 19 
UN8 C55  C55  C 0 1 Y N N 23.696 -6.306 38.307 2.373  0.392  -1.786 C55  UN8 20 
UN8 C56  C56  C 0 1 Y N N 24.866 -6.288 37.540 3.561  -0.371 -1.784 C56  UN8 21 
UN8 O57  O57  O 0 1 N N N 25.704 -7.148 37.561 3.781  -1.171 -2.675 O57  UN8 22 
UN8 C54  C54  C 0 1 Y N N 22.828 -5.261 38.244 2.145  1.293  -0.753 C54  UN8 23 
UN8 N13  N13  N 0 1 Y N N 21.751 -5.481 39.009 0.971  1.881  -0.992 N13  UN8 24 
UN8 N53  N53  N 0 1 Y N N 23.008 -4.155 37.464 3.099  1.422  0.244  N53  UN8 25 
UN8 C59  C59  C 0 1 N N N 21.901 -3.148 37.537 2.885  2.368  1.342  C59  UN8 26 
UN8 C10  C10  C 0 1 N N N 21.841 -2.109 36.422 3.475  3.729  0.965  C10  UN8 27 
UN8 C11  C11  C 0 1 N N N 20.532 -2.143 35.659 3.252  4.717  2.111  C11  UN8 28 
UN8 C12  C12  C 0 1 N N N 20.867 -2.221 34.163 3.842  6.077  1.734  C12  UN8 29 
UN8 C52  C52  C 0 1 Y N N 24.207 -4.093 36.701 4.218  0.675  0.209  C52  UN8 30 
UN8 O58  O58  O 0 1 N N N 24.500 -3.112 36.032 5.041  0.798  1.096  O58  UN8 31 
UN8 N51  N51  N 0 1 Y N N 25.123 -5.192 36.748 4.449  -0.204 -0.782 N51  UN8 32 
UN8 C17  C17  C 0 1 N N N 26.121 -5.400 35.707 5.684  -0.993 -0.773 C17  UN8 33 
UN8 C18  C18  C 0 1 Y N N 27.443 -4.851 36.163 5.453  -2.279 -0.022 C18  UN8 34 
UN8 C19  C19  C 0 1 Y N N 28.634 -5.480 35.766 5.382  -2.270 1.360  C19  UN8 35 
UN8 F24  F24  F 0 1 N N N 28.584 -6.597 35.025 5.514  -1.108 2.037  F24  UN8 36 
UN8 C20  C20  C 0 1 Y N N 29.877 -4.964 36.146 5.165  -3.452 2.049  C20  UN8 37 
UN8 C21  C21  C 0 1 Y N N 29.957 -3.813 36.951 5.030  -4.639 1.356  C21  UN8 38 
UN8 C22  C22  C 0 1 Y N N 28.762 -3.161 37.347 5.107  -4.648 -0.024 C22  UN8 39 
UN8 C23  C23  C 0 1 Y N N 27.510 -3.673 36.955 5.318  -3.468 -0.713 C23  UN8 40 
UN8 H2   H2   H 0 1 N N N 23.188 -1.344 44.557 -6.266 -2.220 2.254  H2   UN8 41 
UN8 H41  1H4  H 0 1 N N N 25.486 0.385  43.520 -6.601 -5.218 0.870  H41  UN8 42 
UN8 H42  2H4  H 0 1 N N N 26.371 -0.647 42.347 -4.903 -5.268 0.339  H42  UN8 43 
UN8 H43  3H4  H 0 1 N N N 24.600 -0.401 42.170 -5.305 -4.714 1.982  H43  UN8 44 
UN8 H3   H3   H 0 1 N N N 27.004 -2.773 43.450 -5.304 -3.569 -1.659 H3   UN8 45 
UN8 HN4  HN4  H 0 1 N N N 23.079 -6.266 46.149 -4.809 1.488  2.112  HN4  UN8 46 
UN8 H9   H9   H 0 1 N N N 23.008 -8.006 44.669 -3.502 3.360  0.813  H9   UN8 47 
UN8 H30  H30  H 0 1 N N N 22.426 -8.730 42.369 -1.732 3.631  -0.875 H30  UN8 48 
UN8 H7   H7   H 0 1 N N N 21.122 -4.223 43.964 -4.165 -0.643 -0.538 H7   UN8 49 
UN8 H6   H6   H 0 1 N N N 20.538 -4.918 41.674 -2.397 -0.360 -2.226 H6   UN8 50 
UN8 H161 1H16 H 0 0 N N N 21.106 -8.390 40.407 -0.820 2.865  -2.988 H161 UN8 51 
UN8 H162 2H16 H 0 0 N N N 20.038 -6.966 40.253 -1.096 1.199  -3.550 H162 UN8 52 
UN8 HN15 HN15 H 0 0 N N N 23.624 -8.088 39.426 1.133  -0.027 -3.437 HN15 UN8 53 
UN8 H591 1H59 H 0 0 N N N 20.954 -3.706 37.510 3.375  1.997  2.242  H591 UN8 54 
UN8 H592 2H59 H 0 0 N N N 22.086 -2.577 38.459 1.816  2.474  1.528  H592 UN8 55 
UN8 H101 1H10 H 0 0 N N N 21.955 -1.111 36.871 2.985  4.100  0.065  H101 UN8 56 
UN8 H102 2H10 H 0 0 N N N 22.648 -2.337 35.710 4.544  3.622  0.779  H102 UN8 57 
UN8 H111 1H11 H 0 0 N N N 19.942 -3.021 35.960 3.742  4.346  3.011  H111 UN8 58 
UN8 H112 2H11 H 0 0 N N N 19.938 -1.243 35.874 2.183  4.823  2.297  H112 UN8 59 
UN8 H121 1H12 H 0 0 N N N 19.935 -2.240 33.579 4.911  5.971  1.548  H121 UN8 60 
UN8 H122 2H12 H 0 0 N N N 21.463 -1.343 33.875 3.352  6.448  0.834  H122 UN8 61 
UN8 H123 3H12 H 0 0 N N N 21.443 -3.137 33.964 3.683  6.781  2.551  H123 UN8 62 
UN8 H171 1H17 H 0 0 N N N 26.221 -6.477 35.505 5.978  -1.218 -1.798 H171 UN8 63 
UN8 H172 2H17 H 0 0 N N N 25.806 -4.882 34.789 6.475  -0.424 -0.285 H172 UN8 64 
UN8 H20  H20  H 0 1 N N N 30.783 -5.453 35.819 5.104  -3.445 3.127  H20  UN8 65 
UN8 H21  H21  H 0 1 N N N 30.917 -3.431 37.264 4.865  -5.562 1.893  H21  UN8 66 
UN8 H22  H22  H 0 1 N N N 28.812 -2.268 37.952 5.001  -5.577 -0.565 H22  UN8 67 
UN8 H23  H23  H 0 1 N N N 26.602 -3.171 37.256 5.377  -3.476 -1.791 H23  UN8 68 
# 
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 
UN8 O2  S1   DOUB N N 1  
UN8 S1  O1   DOUB N N 2  
UN8 S1  C1   SING N N 3  
UN8 S1  N4   SING N N 4  
UN8 C1  C2   DOUB Y N 5  
UN8 C1  N7   SING Y N 6  
UN8 C2  N5   SING Y N 7  
UN8 C2  H2   SING N N 8  
UN8 N5  C4   SING N N 9  
UN8 N5  C3   SING Y N 10 
UN8 C4  H41  SING N N 11 
UN8 C4  H42  SING N N 12 
UN8 C4  H43  SING N N 13 
UN8 C3  N7   DOUB Y N 14 
UN8 C3  H3   SING N N 15 
UN8 N4  C8   SING N N 16 
UN8 N4  HN4  SING N N 17 
UN8 C8  C9   DOUB Y N 18 
UN8 C8  C7   SING Y N 19 
UN8 C9  C30  SING Y N 20 
UN8 C9  H9   SING N N 21 
UN8 C30 C5   DOUB Y N 22 
UN8 C30 H30  SING N N 23 
UN8 C7  C6   DOUB Y N 24 
UN8 C7  H7   SING N N 25 
UN8 C6  C5   SING Y N 26 
UN8 C6  H6   SING N N 27 
UN8 C5  C16  SING N N 28 
UN8 C16 C14  SING N N 29 
UN8 C16 H161 SING N N 30 
UN8 C16 H162 SING N N 31 
UN8 C14 N15  SING Y N 32 
UN8 C14 N13  DOUB Y N 33 
UN8 N15 C55  SING Y N 34 
UN8 N15 HN15 SING N N 35 
UN8 C55 C56  SING Y N 36 
UN8 C55 C54  DOUB Y N 37 
UN8 C56 O57  DOUB N N 38 
UN8 C56 N51  SING Y N 39 
UN8 C54 N13  SING Y N 40 
UN8 C54 N53  SING Y N 41 
UN8 N53 C59  SING N N 42 
UN8 N53 C52  SING Y N 43 
UN8 C59 C10  SING N N 44 
UN8 C59 H591 SING N N 45 
UN8 C59 H592 SING N N 46 
UN8 C10 C11  SING N N 47 
UN8 C10 H101 SING N N 48 
UN8 C10 H102 SING N N 49 
UN8 C11 C12  SING N N 50 
UN8 C11 H111 SING N N 51 
UN8 C11 H112 SING N N 52 
UN8 C12 H121 SING N N 53 
UN8 C12 H122 SING N N 54 
UN8 C12 H123 SING N N 55 
UN8 C52 O58  DOUB N N 56 
UN8 C52 N51  SING Y N 57 
UN8 N51 C17  SING N N 58 
UN8 C17 C18  SING N N 59 
UN8 C17 H171 SING N N 60 
UN8 C17 H172 SING N N 61 
UN8 C18 C19  SING Y N 62 
UN8 C18 C23  DOUB Y N 63 
UN8 C19 F24  SING N N 64 
UN8 C19 C20  DOUB Y N 65 
UN8 C20 C21  SING Y N 66 
UN8 C20 H20  SING N N 67 
UN8 C21 C22  DOUB Y N 68 
UN8 C21 H21  SING N N 69 
UN8 C22 C23  SING Y N 70 
UN8 C22 H22  SING N N 71 
UN8 C23 H23  SING N N 72 
# 
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 
UN8 SMILES           ACDLabs              10.04 O=S(=O)(c1ncn(c1)C)Nc2ccc(cc2)Cc4nc3N(C(=O)N(C(=O)c3n4)Cc5ccccc5F)CCCC                                                                                                                                 
UN8 InChI            InChI                1.02b InChI=1/C27H28FN7O4S/c1-3-4-13-34-25-24(26(36)35(27(34)37)15-19-7-5-6-8-21(19)28)30-22(31-25)14-18-9-11-20(12-10-18)32-40(38,39)23-16-33(2)17-29-23/h5-12,16-17,32H,3-4,13-15H2,1-2H3,(H,30,31)/f/h30H 
UN8 InChIKey         InChI                1.02b OWJCXBGUTOMZTE-SREBMQDQCY                                                                                                                                                                              
UN8 SMILES_CANONICAL CACTVS               3.341 CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13                                                                                                                            
UN8 SMILES           CACTVS               3.341 CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13                                                                                                                            
UN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F                                                                                                                              
UN8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F                                                                                                                              
# 
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 
UN8 "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)-1-methyl-1H-imidazole-4-sulfonamide 
UN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methyl-imidazole-4-sulfonamide               
# 
