data_AD5
# 
_chem_comp.id                                    AD5 
_chem_comp.name                                  N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C21 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-15 
_chem_comp.pdbx_modified_date                    2008-10-24 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        393.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD5 
_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        2VGO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AD5 CAK  CAK  C 0 1 N N N 7.433  0.443  2.439  7.433  0.443  2.439  CAK  AD5 1  
AD5 CAG  CAG  C 0 1 N N N 6.201  1.280  2.064  6.201  1.280  2.064  CAG  AD5 2  
AD5 CAF  CAF  C 0 1 N N N 5.030  1.033  3.031  5.030  1.033  3.031  CAF  AD5 3  
AD5 CAH  CAH  C 0 1 N N N 5.507  0.412  4.354  5.507  0.412  4.354  CAH  AD5 4  
AD5 CAL  CAL  C 0 1 N N N 6.800  1.079  4.835  6.800  1.079  4.835  CAL  AD5 5  
AD5 CBB  CBB  C 0 1 N N N 7.955  0.834  3.835  7.955  0.834  3.835  CBB  AD5 6  
AD5 N6   N6   N 0 1 N N N 8.777  2.049  3.730  8.777  2.049  3.730  N6   AD5 7  
AD5 C6   C6   C 0 1 Y N N 9.929  2.184  4.400  9.929  2.184  4.400  C6   AD5 8  
AD5 N1   N1   N 0 1 Y N N 10.887 1.245  4.362  10.887 1.245  4.362  N1   AD5 9  
AD5 C5   C5   C 0 1 Y N N 10.078 3.298  5.113  10.078 3.298  5.113  C5   AD5 10 
AD5 N7   N7   N 0 1 Y N N 9.290  4.351  5.307  9.290  4.351  5.307  N7   AD5 11 
AD5 C8   C8   C 0 1 Y N N 9.927  5.193  6.115  9.927  5.193  6.115  C8   AD5 12 
AD5 N9   N9   N 0 1 Y N N 11.107 4.658  6.419  11.107 4.658  6.419  N9   AD5 13 
AD5 C4   C4   C 0 1 Y N N 11.204 3.487  5.802  11.204 3.487  5.802  C4   AD5 14 
AD5 N3   N3   N 0 1 Y N N 12.177 2.560  5.773  12.177 2.560  5.773  N3   AD5 15 
AD5 C2   C2   C 0 1 Y N N 12.029 1.430  5.048  12.029 1.430  5.048  C2   AD5 16 
AD5 N2   N2   N 0 1 N N N 13.027 0.522  5.065  13.027 0.522  5.065  N2   AD5 17 
AD5 CAV  CAV  C 0 1 Y N N 13.218 -0.431 4.123  13.218 -0.431 4.123  CAV  AD5 18 
AD5 CAB  CAB  C 0 1 Y N N 14.508 -0.948 4.014  14.508 -0.948 4.014  CAB  AD5 19 
AD5 CAD  CAD  C 0 1 Y N N 14.809 -1.940 3.092  14.809 -1.940 3.092  CAD  AD5 20 
AD5 CAA  CAA  C 0 1 Y N N 12.214 -0.938 3.290  12.214 -0.938 3.290  CAA  AD5 21 
AD5 CAC  CAC  C 0 1 Y N N 12.511 -1.929 2.351  12.511 -1.929 2.351  CAC  AD5 22 
AD5 CAW  CAW  C 0 1 Y N N 13.811 -2.437 2.254  13.811 -2.437 2.254  CAW  AD5 23 
AD5 NBC  NBC  N 0 1 N N N 14.131 -3.389 1.355  14.131 -3.389 1.355  NBC  AD5 24 
AD5 CAM  CAM  C 0 1 N N N 13.476 -4.730 1.393  13.476 -4.730 1.393  CAM  AD5 25 
AD5 CAI  CAI  C 0 1 N N N 14.429 -5.838 0.934  14.429 -5.838 0.934  CAI  AD5 26 
AD5 OAU  OAU  O 0 1 N N N 15.133 -5.423 -0.265 15.133 -5.423 -0.265 OAU  AD5 27 
AD5 CAJ  CAJ  C 0 1 N N N 16.011 -4.303 -0.003 16.011 -4.303 -0.003 CAJ  AD5 28 
AD5 CAN  CAN  C 0 1 N N N 15.160 -3.075 0.318  15.160 -3.075 0.318  CAN  AD5 29 
AD5 HAK1 1HAK H 0 0 N N N 7.155  -0.621 2.445  7.155  -0.621 2.445  HAK1 AD5 30 
AD5 HAK2 2HAK H 0 0 N N N 8.226  0.630  1.700  8.226  0.630  1.700  HAK2 AD5 31 
AD5 HAG1 1HAG H 0 0 N N N 6.472  2.345  2.103  6.472  2.345  2.102  HAG1 AD5 32 
AD5 HAG2 2HAG H 0 0 N N N 5.880  0.987  1.053  5.880  0.987  1.053  HAG2 AD5 33 
AD5 HBB  HBB  H 0 1 N N N 8.558  -0.004 4.215  8.558  -0.004 4.215  HBB  AD5 34 
AD5 HAF1 1HAF H 0 0 N N N 4.542  1.995  3.248  4.542  1.995  3.248  HAF1 AD5 35 
AD5 HAF2 2HAF H 0 0 N N N 4.331  0.331  2.553  4.331  0.331  2.553  HAF2 AD5 36 
AD5 HAH1 1HAH H 0 0 N N N 4.727  0.551  5.117  4.727  0.551  5.117  HAH1 AD5 37 
AD5 HAH2 2HAH H 0 0 N N N 5.702  -0.658 4.191  5.702  -0.658 4.191  HAH2 AD5 38 
AD5 HAL1 1HAL H 0 0 N N N 6.631  2.162  4.927  6.631  2.162  4.927  HAL1 AD5 39 
AD5 HAL2 2HAL H 0 0 N N N 7.079  0.645  5.807  7.079  0.645  5.807  HAL2 AD5 40 
AD5 H6   H6   H 0 1 N N N 9.019  2.125  2.763  9.019  2.125  2.763  H6   AD5 41 
AD5 H8   H8   H 0 1 N N N 9.553  6.144  6.463  9.553  6.144  6.464  H8   AD5 42 
AD5 H9   H9   H 0 1 N N N 11.801 5.068  7.011  11.801 5.068  7.011  H9   AD5 43 
AD5 H2   H2   H 0 1 N N N 13.672 0.556  5.829  13.672 0.556  5.828  H2   AD5 44 
AD5 HAB  HAB  H 0 1 N N N 15.287 -0.569 4.659  15.287 -0.570 4.659  HAB  AD5 45 
AD5 HAA  HAA  H 0 1 N N N 11.205 -0.561 3.373  11.205 -0.562 3.374  HAA  AD5 46 
AD5 HAD  HAD  H 0 1 N N N 15.815 -2.327 3.023  15.815 -2.327 3.023  HAD  AD5 47 
AD5 HAC  HAC  H 0 1 N N N 11.736 -2.304 1.699  11.736 -2.303 1.699  HAC  AD5 48 
AD5 HAM1 1HAM H 0 0 N N N 13.161 -4.940 2.426  13.161 -4.940 2.426  HAM1 AD5 49 
AD5 HAM2 2HAM H 0 0 N N N 12.614 -4.712 0.710  12.614 -4.712 0.710  HAM2 AD5 50 
AD5 HAN1 1HAN H 0 0 N N N 14.652 -2.743 -0.600 14.652 -2.743 -0.600 HAN1 AD5 51 
AD5 HAN2 2HAN H 0 0 N N N 15.819 -2.285 0.707  15.819 -2.284 0.707  HAN2 AD5 52 
AD5 HAI1 1HAI H 0 0 N N N 15.159 -6.043 1.731  15.159 -6.043 1.731  HAI1 AD5 53 
AD5 HAI2 2HAI H 0 0 N N N 13.848 -6.746 0.715  13.848 -6.746 0.715  HAI2 AD5 54 
AD5 HAJ1 1HAJ H 0 0 N N N 16.664 -4.535 0.851  16.664 -4.536 0.851  HAJ1 AD5 55 
AD5 HAJ2 2HAJ H 0 0 N N N 16.636 -4.104 -0.886 16.636 -4.104 -0.886 HAJ2 AD5 56 
# 
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 
AD5 CAK CAG  SING N N 1  
AD5 CAK CBB  SING N N 2  
AD5 CAG CAF  SING N N 3  
AD5 CAF CAH  SING N N 4  
AD5 CAH CAL  SING N N 5  
AD5 CAL CBB  SING N N 6  
AD5 CBB N6   SING N N 7  
AD5 N6  C6   SING N N 8  
AD5 C6  N1   SING N N 9  
AD5 C6  C5   DOUB N N 10 
AD5 N1  C2   DOUB N N 11 
AD5 C5  N7   SING N N 12 
AD5 C5  C4   SING N N 13 
AD5 N7  C8   DOUB N N 14 
AD5 C8  N9   SING N N 15 
AD5 N9  C4   SING N N 16 
AD5 C4  N3   DOUB N N 17 
AD5 N3  C2   SING N N 18 
AD5 C2  N2   SING N N 19 
AD5 N2  CAV  SING N N 20 
AD5 CAV CAB  SING Y N 21 
AD5 CAV CAA  DOUB Y N 22 
AD5 CAB CAD  DOUB Y N 23 
AD5 CAD CAW  SING Y N 24 
AD5 CAA CAC  SING Y N 25 
AD5 CAC CAW  DOUB Y N 26 
AD5 CAW NBC  SING Y N 27 
AD5 NBC CAM  SING N N 28 
AD5 NBC CAN  SING Y N 29 
AD5 CAM CAI  SING N N 30 
AD5 CAI OAU  SING Y N 31 
AD5 OAU CAJ  SING Y N 32 
AD5 CAJ CAN  SING N N 33 
AD5 CAK HAK1 SING N N 34 
AD5 CAK HAK2 SING N N 35 
AD5 CAG HAG1 SING Y N 36 
AD5 CAG HAG2 SING Y N 37 
AD5 CBB HBB  SING Y N 38 
AD5 CAF HAF1 SING N N 39 
AD5 CAF HAF2 SING Y N 40 
AD5 CAH HAH1 SING N N 41 
AD5 CAH HAH2 SING Y N 42 
AD5 CAL HAL1 SING N N 43 
AD5 CAL HAL2 SING Y N 44 
AD5 N6  H6   SING N N 45 
AD5 C8  H8   SING N N 46 
AD5 N9  H9   SING N N 47 
AD5 N2  H2   SING N N 48 
AD5 CAB HAB  SING N N 49 
AD5 CAA HAA  SING N N 50 
AD5 CAD HAD  SING N N 51 
AD5 CAC HAC  SING N N 52 
AD5 CAM HAM1 SING N N 53 
AD5 CAM HAM2 SING N N 54 
AD5 CAN HAN1 SING N N 55 
AD5 CAN HAN2 SING N N 56 
AD5 CAI HAI1 SING N N 57 
AD5 CAI HAI2 SING N N 58 
AD5 CAJ HAJ1 SING N N 59 
AD5 CAJ HAJ2 SING N N 60 
# 
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 
AD5 SMILES           ACDLabs              10.04 n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5                                                                                                                             
AD5 InChI            InChI                1.02b InChI=1/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h23-25H 
AD5 InChIKey         InChI                1.02b ZFLJHSQHILSNCM-ORKIEBPJCD                                                                                                                                               
AD5 SMILES_CANONICAL CACTVS               3.341 C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25                                                                                                                        
AD5 SMILES           CACTVS               3.341 C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25                                                                                                                        
AD5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5                                                                                                                        
AD5 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5                                                                                                                        
# 
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 
AD5 "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine 
AD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-cyclohexyl-N-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine"    
# 
