data_P01
# 
_chem_comp.id                                    P01 
_chem_comp.name                                  2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PURVALANOL A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-07 
_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                        388.894 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P01 
_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        1YOM 
_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 
P01 CL1  CL1  CL 0 0 N N N 8.995  -11.569 -2.901  5.532  -2.708 -0.748 CL1  P01 1  
P01 C5A  C5A  C  0 1 Y N N 9.965  -10.166 -3.412  4.225  -1.851 0.007  C5A  P01 2  
P01 C6A  C6A  C  0 1 Y N N 9.281  -9.152  -4.072  2.926  -2.299 -0.146 C6A  P01 3  
P01 C1A  C1A  C  0 1 Y N N 9.969  -8.028  -4.513  1.881  -1.610 0.454  C1A  P01 4  
P01 C2A  C2A  C  0 1 Y N N 11.348 -7.963  -4.255  2.145  -0.478 1.215  C2A  P01 5  
P01 C3A  C3A  C  0 1 Y N N 12.033 -8.984  -3.582  3.445  -0.039 1.370  C3A  P01 6  
P01 C4A  C4A  C  0 1 Y N N 11.335 -10.103 -3.157  4.484  -0.724 0.767  C4A  P01 7  
P01 N6   N6   N  0 1 N N N 9.390  -7.008  -5.209  0.565  -2.056 0.296  N6   P01 8  
P01 C6   C6   C  0 1 Y N N 8.089  -6.908  -5.632  -0.465 -1.141 0.165  C6   P01 9  
P01 C5   C5   C  0 1 Y N N 7.754  -5.832  -6.462  -1.804 -1.568 0.125  C5   P01 10 
P01 N7   N7   N  0 1 Y N N 8.489  -4.778  -6.998  -2.420 -2.774 0.188  N7   P01 11 
P01 C4   C4   C  0 1 Y N N 6.484  -5.695  -6.888  -2.809 -0.596 -0.009 C4   P01 12 
P01 N9   N9   N  0 1 Y N N 6.354  -4.638  -7.661  -3.998 -1.281 -0.020 N9   P01 13 
P01 C10  C10  C  0 1 N N N 4.991  -4.382  -8.191  -5.335 -0.694 -0.141 C10  P01 14 
P01 C11  C11  C  0 1 N N N 4.917  -4.736  -9.676  -6.024 -1.248 -1.390 C11  P01 15 
P01 C12  C12  C  0 1 N N N 4.510  -2.966  -7.864  -6.162 -1.049 1.097  C12  P01 16 
P01 C8   C8   C  0 1 Y N N 7.570  -4.044  -7.734  -3.707 -2.608 0.103  C8   P01 17 
P01 N3   N3   N  0 1 Y N N 5.498  -6.551  -6.552  -2.465 0.685  -0.088 N3   P01 18 
P01 C2   C2   C  0 1 Y N N 5.825  -7.602  -5.751  -1.192 1.044  -0.051 C2   P01 19 
P01 N1   N1   N  0 1 Y N N 7.099  -7.774  -5.291  -0.211 0.160  0.074  N1   P01 20 
P01 N21  N21  N  0 1 N N N 4.840  -8.466  -5.408  -0.873 2.389  -0.142 N21  P01 21 
P01 C22  C22  C  0 1 N N R 4.990  -9.421  -4.315  0.528  2.814  -0.098 C22  P01 22 
P01 C25  C25  C  0 1 N N N 4.026  -10.590 -4.532  0.608  4.257  0.403  C25  P01 23 
P01 C26  C26  C  0 1 N N N 4.259  -11.228 -5.905  0.005  4.344  1.806  C26  P01 24 
P01 C27  C27  C  0 1 N N N 4.125  -11.610 -3.399  2.071  4.701  0.449  C27  P01 25 
P01 C23  C23  C  0 1 N N N 4.784  -8.725  -2.964  1.132  2.727  -1.501 C23  P01 26 
P01 O24  O24  O  0 1 N N N 3.407  -8.654  -2.608  0.479  3.664  -2.359 O24  P01 27 
P01 H6A  H6A  H  0 1 N N N 8.218  -9.237  -4.242  2.724  -3.179 -0.739 H6A  P01 28 
P01 H2A  H2A  H  0 1 N N N 11.900 -7.096  -4.587  1.334  0.058  1.686  H2A  P01 29 
P01 H3A  H3A  H  0 1 N N N 13.094 -8.899  -3.397  3.651  0.841  1.961  H3A  P01 30 
P01 H4A  H4A  H  0 1 N N N 11.839 -10.907 -2.641  5.500  -0.379 0.889  H4A  P01 31 
P01 HN6  HN6  H  0 1 N N N 9.987  -6.239  -5.439  0.375  -3.007 0.279  HN6  P01 32 
P01 H10  H10  H  0 1 N N N 4.281  -5.048  -7.678  -5.250 0.389  -0.223 H10  P01 33 
P01 H111 1H11 H  0 0 N N N 4.002  -5.315  -9.869  -6.109 -2.331 -1.308 H111 P01 34 
P01 H112 2H11 H  0 0 N N N 5.796  -5.335  -9.954  -7.019 -0.811 -1.480 H112 P01 35 
P01 H113 3H11 H  0 0 N N N 4.899  -3.812  -10.273 -5.435 -0.995 -2.272 H113 P01 36 
P01 H121 1H12 H  0 0 N N N 3.542  -2.785  -8.354  -7.156 -0.612 1.007  H121 P01 37 
P01 H122 2H12 H  0 0 N N N 5.248  -2.235  -8.227  -6.246 -2.132 1.179  H122 P01 38 
P01 H123 3H12 H  0 0 N N N 4.395  -2.860  -6.775  -5.671 -0.654 1.987  H123 P01 39 
P01 H8   H8   H  0 1 N N N 7.790  -3.139  -8.281  -4.438 -3.403 0.126  H8   P01 40 
P01 H21  H21  H  0 1 N N N 3.982  -8.449  -5.921  -1.577 3.049  -0.234 H21  P01 41 
P01 H22  H22  H  0 1 N N N 6.012  -9.827  -4.303  1.084  2.163  0.578  H22  P01 42 
P01 H25  H25  H  0 1 N N N 2.997  -10.201 -4.516  0.052  4.907  -0.272 H25  P01 43 
P01 H261 1H26 H  0 0 N N N 3.427  -11.908 -6.139  0.062  5.372  2.163  H261 P01 44 
P01 H262 2H26 H  0 0 N N N 5.202  -11.793 -5.891  -1.038 4.028  1.774  H262 P01 45 
P01 H263 3H26 H  0 0 N N N 4.315  -10.441 -6.671  0.561  3.694  2.482  H263 P01 46 
P01 H271 1H27 H  0 0 N N N 3.252  -11.508 -2.737  2.628  4.051  1.124  H271 P01 47 
P01 H272 2H27 H  0 0 N N N 5.045  -11.430 -2.823  2.501  4.639  -0.551 H272 P01 48 
P01 H273 3H27 H  0 0 N N N 4.149  -12.626 -3.820  2.128  5.729  0.805  H273 P01 49 
P01 H231 1H23 H  0 0 N N N 5.170  -7.698  -3.046  2.196  2.957  -1.454 H231 P01 50 
P01 H232 2H23 H  0 0 N N N 5.319  -9.294  -2.189  0.995  1.719  -1.894 H232 P01 51 
P01 H24  H24  H  0 1 N N N 3.325  -8.638  -1.662  0.888  3.577  -3.231 H24  P01 52 
# 
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 
P01 CL1 C5A  SING N N 1  
P01 C5A C6A  DOUB Y N 2  
P01 C5A C4A  SING Y N 3  
P01 C6A C1A  SING Y N 4  
P01 C6A H6A  SING N N 5  
P01 C1A C2A  DOUB Y N 6  
P01 C1A N6   SING N N 7  
P01 C2A C3A  SING Y N 8  
P01 C2A H2A  SING N N 9  
P01 C3A C4A  DOUB Y N 10 
P01 C3A H3A  SING N N 11 
P01 C4A H4A  SING N N 12 
P01 N6  C6   SING N N 13 
P01 N6  HN6  SING N N 14 
P01 C6  C5   DOUB Y N 15 
P01 C6  N1   SING Y N 16 
P01 C5  N7   SING Y N 17 
P01 C5  C4   SING Y N 18 
P01 N7  C8   DOUB Y N 19 
P01 C4  N9   SING Y N 20 
P01 C4  N3   DOUB Y N 21 
P01 N9  C10  SING N N 22 
P01 N9  C8   SING Y N 23 
P01 C10 C11  SING N N 24 
P01 C10 C12  SING N N 25 
P01 C10 H10  SING N N 26 
P01 C11 H111 SING N N 27 
P01 C11 H112 SING N N 28 
P01 C11 H113 SING N N 29 
P01 C12 H121 SING N N 30 
P01 C12 H122 SING N N 31 
P01 C12 H123 SING N N 32 
P01 C8  H8   SING N N 33 
P01 N3  C2   SING Y N 34 
P01 C2  N1   DOUB Y N 35 
P01 C2  N21  SING N N 36 
P01 N21 C22  SING N N 37 
P01 N21 H21  SING N N 38 
P01 C22 C25  SING N N 39 
P01 C22 C23  SING N N 40 
P01 C22 H22  SING N N 41 
P01 C25 C26  SING N N 42 
P01 C25 C27  SING N N 43 
P01 C25 H25  SING N N 44 
P01 C26 H261 SING N N 45 
P01 C26 H262 SING N N 46 
P01 C26 H263 SING N N 47 
P01 C27 H271 SING N N 48 
P01 C27 H272 SING N N 49 
P01 C27 H273 SING N N 50 
P01 C23 O24  SING N N 51 
P01 C23 H231 SING N N 52 
P01 C23 H232 SING N N 53 
P01 O24 H24  SING N N 54 
# 
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 
P01 SMILES           ACDLabs              10.04 Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO                                                                                                                            
P01 InChI            InChI                1.02b InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1/f/h22-23H 
P01 InChIKey         InChI                1.02b PMXCMJLOPOFPBT-TZTVINIZDX                                                                                                                                               
P01 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1                                                                                                                      
P01 SMILES           CACTVS               3.341 CC(C)[CH](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1                                                                                                                       
P01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl                                                                                                                    
P01 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl                                                                                                                        
# 
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 
P01 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol 
P01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol       
# 
