data_RC8
# 
_chem_comp.id                                    RC8 
_chem_comp.name                                  (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-10 
_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                        431.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RC8 
_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        3DDP 
_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 
RC8 C2     C2     C 0 1 Y N N 5.583  25.157 23.660 3.351   0.789  -0.070 C2     RC8 1  
RC8 C4     C4     C 0 1 Y N N 7.823  24.543 23.997 3.466   -1.512 -0.006 C4     RC8 2  
RC8 C5     C5     C 0 1 Y N N 8.044  25.736 24.805 2.063   -1.570 -0.001 C5     RC8 3  
RC8 C6     C6     C 0 1 Y N N 6.875  26.628 24.979 1.345   -0.361 -0.028 C6     RC8 4  
RC8 C8     C8     C 0 1 Y N N 9.892  24.555 24.655 2.793   -3.612 0.045  C8     RC8 5  
RC8 C9     C9     C 0 1 N N N 9.077  22.633 23.180 5.294   -3.262 0.031  C9     RC8 6  
RC8 C10    C10    C 0 1 N N N 10.049 22.705 21.940 5.555   -4.135 -1.199 C10    RC8 7  
RC8 C12    C12    C 0 1 N N R 4.323  23.791 22.140 3.246   3.254  -0.151 C12    RC8 8  
RC8 C14    C14    C 0 1 N N N 5.648  24.047 20.006 4.358   3.993  -2.263 C14    RC8 9  
RC8 O1     O1     O 0 1 N N N 2.226  23.703 23.350 4.064   3.978  2.004  O1     RC8 10 
RC8 C15    C15    C 0 1 N N N 3.047  22.992 22.405 2.876   3.670  1.274  C15    RC8 11 
RC8 C13    C13    C 0 1 N N N 4.348  24.358 20.713 4.093   4.351  -0.799 C13    RC8 12 
RC8 N2     N2     N 0 1 N N N 4.399  24.873 23.103 4.012   2.005  -0.112 N2     RC8 13 
RC8 N1     N1     N 0 1 Y N N 5.710  26.285 24.392 2.024   0.780  -0.067 N1     RC8 14 
RC8 N9     N9     N 0 1 Y N N 8.972  23.888 23.951 3.899   -2.813 0.024  N9     RC8 15 
RC8 C11    C11    C 0 1 N N N 9.259  21.305 24.023 5.561   -4.076 1.299  C11    RC8 16 
RC8 N7     N7     N 0 1 Y N N 9.333  25.684 25.180 1.717   -2.881 0.031  N7     RC8 17 
RC8 N3     N3     N 0 1 Y N N 6.606  24.303 23.464 4.065   -0.325 -0.041 N3     RC8 18 
RC8 N6     N6     N 0 1 N N N 6.938  27.762 25.694 -0.038  -0.360 -0.024 N6     RC8 19 
RC8 "CA'"  "CA'"  C 0 1 N N N 5.916  28.767 25.475 -0.770  0.908  -0.052 "CA'"  RC8 20 
RC8 "C1'"  "C1'"  C 0 1 Y N N 4.954  28.717 26.632 -2.252  0.634  -0.042 "C1'"  RC8 21 
RC8 "C6'"  "C6'"  C 0 1 Y N N 3.583  28.767 26.401 -2.931  0.475  -1.237 "C6'"  RC8 22 
RC8 "C5'"  "C5'"  C 0 1 Y N N 2.715  28.722 27.487 -4.288  0.223  -1.233 "C5'"  RC8 23 
RC8 "C4'"  "C4'"  C 0 1 Y N N 3.217  28.618 28.789 -4.974  0.130  -0.024 "C4'"  RC8 24 
RC8 "C3'"  "C3'"  C 0 1 Y N N 4.591  28.567 29.006 -4.284  0.291  1.177  "C3'"  RC8 25 
RC8 "C2'"  "C2'"  C 0 1 Y N N 5.458  28.617 27.929 -2.926  0.536  1.162  "C2'"  RC8 26 
RC8 C1B    C1B    C 0 1 Y N N 2.295  28.561 29.964 -6.433  -0.140 -0.014 C1B    RC8 27 
RC8 N1B    N1B    N 0 1 Y N N 2.793  28.752 31.207 -7.082  -0.292 -1.161 N1B    RC8 28 
RC8 C5B    C5B    C 0 1 Y N N 2.004  28.716 32.291 -8.376  -0.533 -1.196 C5B    RC8 29 
RC8 C4B    C4B    C 0 1 Y N N 0.639  28.470 32.154 -9.110  -0.637 -0.028 C4B    RC8 30 
RC8 C3B    C3B    C 0 1 Y N N 0.094  28.267 30.886 -8.471  -0.485 1.194  C3B    RC8 31 
RC8 C2B    C2B    C 0 1 Y N N 0.929  28.309 29.774 -7.109  -0.238 1.200  C2B    RC8 32 
RC8 H8     H8     H 0 1 N N N 10.919 24.248 24.788 2.809   -4.691 0.070  H8     RC8 33 
RC8 H9     H9     H 0 1 N N N 8.061  22.545 22.767 5.955   -2.396 0.009  H9     RC8 34 
RC8 H10    H10    H 0 1 N N N 9.459  22.722 21.012 5.364   -3.555 -2.102 H10    RC8 35 
RC8 H10A   H10A   H 0 0 N N N 10.658 23.619 22.004 6.592   -4.469 -1.194 H10A   RC8 36 
RC8 H10B   H10B   H 0 0 N N N 10.708 21.824 21.939 4.893   -5.001 -1.177 H10B   RC8 37 
RC8 H12    H12    H 0 1 N N N 5.189  23.121 22.244 2.337   3.104  -0.734 H12    RC8 38 
RC8 H14    H14    H 0 1 N N N 5.468  23.971 18.923 3.410   3.905  -2.793 H14    RC8 39 
RC8 H14A   H14A   H 0 0 N N N 6.373  24.851 20.202 4.962   4.775  -2.724 H14A   RC8 40 
RC8 H14B   H14B   H 0 0 N N N 6.048  23.093 20.378 4.893   3.044  -2.313 H14B   RC8 41 
RC8 HO1    HO1    H 0 1 N N N 2.721  23.860 24.145 3.905   4.251  2.918  HO1    RC8 42 
RC8 H15    H15    H 0 1 N N N 2.494  22.861 21.463 2.232   4.549  1.240  H15    RC8 43 
RC8 H15A   H15A   H 0 0 N N N 3.309  22.006 22.815 2.349   2.852  1.766  H15A   RC8 44 
RC8 H13    H13    H 0 1 N N N 3.521  23.911 20.142 3.558   5.300  -0.748 H13    RC8 45 
RC8 H13A   H13A   H 0 0 N N N 4.246  25.451 20.777 5.041   4.439  -0.269 H13A   RC8 46 
RC8 HN2    HN2    H 0 1 N N N 3.784  24.630 23.853 4.982   2.031  -0.115 HN2    RC8 47 
RC8 H11    H11    H 0 1 N N N 9.301  20.441 23.343 4.900   -4.942 1.321  H11    RC8 48 
RC8 H11A   H11A   H 0 0 N N N 10.193 21.363 24.601 6.598   -4.410 1.304  H11A   RC8 49 
RC8 H11B   H11B   H 0 0 N N N 8.409  21.188 24.711 5.375   -3.455 2.175  H11B   RC8 50 
RC8 HN6    HN6    H 0 1 N N N 6.879  27.498 26.657 -0.524  -1.200 -0.003 HN6    RC8 51 
RC8 "HA'"  "HA'"  H 0 1 N N N 6.377  29.764 25.414 -0.504  1.500  0.823  "HA'"  RC8 52 
RC8 "HA'A" "HA'A" H 0 0 N N N 5.386  28.571 24.531 -0.509  1.459  -0.956 "HA'A" RC8 53 
RC8 "H6'"  "H6'"  H 0 1 N N N 3.199  28.840 25.394 -2.399  0.548  -2.173 "H6'"  RC8 54 
RC8 "H5'"  "H5'"  H 0 1 N N N 1.648  28.768 27.324 -4.818  0.099  -2.166 "H5'"  RC8 55 
RC8 "H3'"  "H3'"  H 0 1 N N N 4.979  28.489 30.011 -4.811  0.220  2.117  "H3'"  RC8 56 
RC8 "H2'"  "H2'"  H 0 1 N N N 6.525  28.579 28.092 -2.390  0.657  2.091  "H2'"  RC8 57 
RC8 H5B    H5B    H 0 1 N N N 2.427  28.878 33.271 -8.871  -0.651 -2.148 H5B    RC8 58 
RC8 H4B    H4B    H 0 1 N N N 0.005  28.437 33.027 -10.172 -0.835 -0.067 H4B    RC8 59 
RC8 H3B    H3B    H 0 1 N N N -0.963 28.080 30.769 -9.023  -0.562 2.119  H3B    RC8 60 
RC8 H2B    H2B    H 0 1 N N N 0.532  28.150 28.782 -6.579  -0.118 2.134  H2B    RC8 61 
# 
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 
RC8 N2    C2     SING Y N 1  
RC8 N3    C2     DOUB Y N 2  
RC8 C2    N1     SING Y N 3  
RC8 N3    C4     SING Y N 4  
RC8 N9    C4     SING N N 5  
RC8 C4    C5     DOUB Y N 6  
RC8 C5    C6     SING N N 7  
RC8 C5    N7     SING N N 8  
RC8 N1    C6     DOUB N N 9  
RC8 C6    N6     SING N N 10 
RC8 N9    C8     SING N N 11 
RC8 C8    N7     DOUB N N 12 
RC8 C8    H8     SING N N 13 
RC8 C10   C9     SING N N 14 
RC8 C9    N9     SING N N 15 
RC8 C9    C11    SING N N 16 
RC8 C9    H9     SING N N 17 
RC8 C10   H10    SING N N 18 
RC8 C10   H10A   SING N N 19 
RC8 C10   H10B   SING N N 20 
RC8 C13   C12    SING N N 21 
RC8 C12   C15    SING N N 22 
RC8 C12   N2     SING N N 23 
RC8 C12   H12    SING N N 24 
RC8 C14   C13    SING N N 25 
RC8 C14   H14    SING N N 26 
RC8 C14   H14A   SING N N 27 
RC8 C14   H14B   SING N N 28 
RC8 C15   O1     SING N N 29 
RC8 O1    HO1    SING N N 30 
RC8 C15   H15    SING Y N 31 
RC8 C15   H15A   SING Y N 32 
RC8 C13   H13    SING Y N 33 
RC8 C13   H13A   SING N N 34 
RC8 N2    HN2    SING N N 35 
RC8 C11   H11    SING N N 36 
RC8 C11   H11A   SING Y N 37 
RC8 C11   H11B   SING Y N 38 
RC8 "CA'" N6     SING N N 39 
RC8 N6    HN6    SING N N 40 
RC8 "CA'" "C1'"  SING N N 41 
RC8 "CA'" "HA'"  SING N N 42 
RC8 "CA'" "HA'A" SING N N 43 
RC8 "C6'" "C1'"  DOUB Y N 44 
RC8 "C1'" "C2'"  SING Y N 45 
RC8 "C6'" "C5'"  SING Y N 46 
RC8 "C6'" "H6'"  SING N N 47 
RC8 "C5'" "C4'"  DOUB Y N 48 
RC8 "C5'" "H5'"  SING N N 49 
RC8 "C4'" "C3'"  SING Y N 50 
RC8 "C4'" C1B    SING N N 51 
RC8 "C2'" "C3'"  DOUB N N 52 
RC8 "C3'" "H3'"  SING Y N 53 
RC8 "C2'" "H2'"  SING N N 54 
RC8 C2B   C1B    DOUB Y N 55 
RC8 C1B   N1B    SING Y N 56 
RC8 N1B   C5B    DOUB N N 57 
RC8 C4B   C5B    SING Y N 58 
RC8 C5B   H5B    SING N N 59 
RC8 C3B   C4B    DOUB Y N 60 
RC8 C4B   H4B    SING N N 61 
RC8 C2B   C3B    SING Y N 62 
RC8 C3B   H3B    SING Y N 63 
RC8 C2B   H2B    SING N N 64 
# 
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 
RC8 SMILES           ACDLabs              10.04 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4                                                                                                                                             
RC8 InChI            InChI                1.02b InChI=1/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1/f/h26,28H 
RC8 InChIKey         InChI                1.02b HOCBJBNQIQQQGT-IBTZCTHDDA                                                                                                                                                                      
RC8 SMILES_CANONICAL CACTVS               3.341 CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1                                                                                                                                         
RC8 SMILES           CACTVS               3.341 CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1                                                                                                                                          
RC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4                                                                                                                                       
RC8 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4                                                                                                                                           
# 
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 
RC8 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol 
RC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol   
# 
