data_OLP
# 
_chem_comp.id                                    OLP 
_chem_comp.name                                  2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        346.815 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OLP 
_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        2CMW 
_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 
OLP CAH  CAH  C  0 1 Y N N 30.696 48.031 2.442  -2.442 1.083  -0.514 CAH  OLP 1  
OLP CAQ  CAQ  C  0 1 Y N N 31.828 47.795 1.653  -3.809 0.925  -0.402 CAQ  OLP 2  
OLP CL   CL   CL 0 0 N N N 32.477 49.075 0.728  -4.638 -0.201 -1.431 CL   OLP 3  
OLP CAF  CAF  C  0 1 Y N N 32.376 46.520 1.629  -4.521 1.667  0.525  CAF  OLP 4  
OLP CAE  CAE  C  0 1 Y N N 31.852 45.477 2.364  -3.868 2.567  1.349  CAE  OLP 5  
OLP CAG  CAG  C  0 1 Y N N 30.726 45.722 3.155  -2.503 2.731  1.253  CAG  OLP 6  
OLP CAR  CAR  C  0 1 Y N N 30.156 46.986 3.211  -1.776 1.985  0.319  CAR  OLP 7  
OLP N6   N6   N  0 1 N N N 29.005 47.179 3.983  -0.424 2.142  0.219  N6   OLP 8  
OLP C6   C6   C  0 1 Y N N 28.902 46.865 5.279  0.363  1.077  0.130  C6   OLP 9  
OLP N1   N1   N  0 1 Y N N 29.942 46.384 5.994  -0.157 -0.166 0.137  N1   OLP 10 
OLP C5   C5   C  0 1 Y N N 27.676 47.036 5.972  1.822  1.227  0.029  C5   OLP 11 
OLP N7   N7   N  0 1 Y N N 26.449 47.512 5.605  2.664  2.284  -0.005 N7   OLP 12 
OLP C8   C8   C  0 1 Y N N 25.654 47.455 6.691  3.889  1.851  -0.104 C8   OLP 13 
OLP N9   N9   N  0 1 Y N N 26.391 47.006 7.741  3.889  0.488  -0.139 N9   OLP 14 
OLP CAW  CAW  C  0 1 N N N 25.923 46.748 9.126  5.067  -0.376 -0.247 CAW  OLP 15 
OLP CAB  CAB  C  0 1 N N N 24.817 47.744 9.588  5.812  -0.063 -1.545 CAB  OLP 16 
OLP CAA  CAA  C  0 1 N N N 25.485 45.278 9.267  5.993  -0.127 0.946  CAA  OLP 17 
OLP C4   C4   C  0 1 Y N N 27.621 46.719 7.329  2.593  0.077  -0.061 C4   OLP 18 
OLP N3   N3   N  0 1 Y N N 28.703 46.241 8.003  1.966  -1.146 -0.049 N3   OLP 19 
OLP C2   C2   C  0 1 Y N N 29.863 46.079 7.304  0.611  -1.228 0.050  C2   OLP 20 
OLP N2   N2   N  0 1 N N N 30.946 45.605 7.960  0.025  -2.467 0.058  N2   OLP 21 
OLP CAK  CAK  C  0 1 N N N 32.198 45.373 7.217  -1.431 -2.589 0.163  CAK  OLP 22 
OLP CAJ  CAJ  C  0 1 N N N 32.169 43.991 6.586  -1.822 -4.068 0.149  CAJ  OLP 23 
OLP OAC  OAC  O  0 1 N N N 32.685 44.023 5.280  -1.304 -4.708 1.317  OAC  OLP 24 
OLP HAH  HAH  H  0 1 N N N 30.231 49.031 2.460  -1.888 0.503  -1.238 HAH  OLP 25 
OLP HAF  HAF  H  0 1 N N N 33.262 46.334 0.999  -5.591 1.544  0.605  HAF  OLP 26 
OLP HAE  HAE  H  0 1 N N N 32.310 44.474 2.328  -4.430 3.142  2.070  HAE  OLP 27 
OLP HAG  HAG  H  0 1 N N N 30.285 44.900 3.743  -1.995 3.433  1.898  HAG  OLP 28 
OLP H8   H8   H  0 1 N N N 24.586 47.727 6.723  4.769  2.476  -0.151 H8   OLP 29 
OLP HAW  HAW  H  0 1 N N N 26.799 46.895 9.800  4.753  -1.420 -0.251 HAW  OLP 30 
OLP HAB1 1HAB H  0 0 N N N 24.465 47.550 10.628 6.689  -0.706 -1.626 HAB1 OLP 31 
OLP HAB2 2HAB H  0 0 N N N 23.962 47.750 8.873  5.153  -0.240 -2.395 HAB2 OLP 32 
OLP HAB3 3HAB H  0 0 N N N 25.157 48.799 9.472  6.127  0.981  -1.541 HAB3 OLP 33 
OLP HAA1 1HAA H  0 0 N N N 25.133 45.084 10.307 5.462  -0.351 1.871  HAA1 OLP 34 
OLP HAA2 2HAA H  0 0 N N N 26.290 44.570 8.959  6.869  -0.770 0.866  HAA2 OLP 35 
OLP HAA3 3HAA H  0 0 N N N 24.720 44.995 8.507  6.307  0.916  0.950  HAA3 OLP 36 
OLP H3   H3   H  0 1 N N N 28.649 46.017 8.976  2.494  -1.957 -0.111 H3   OLP 37 
OLP H2   H2   H  0 1 N N N 30.897 45.410 8.960  0.575  -3.264 -0.006 H2   OLP 38 
OLP HAK1 1HAK H  0 0 N N N 33.100 45.525 7.855  -1.767 -2.132 1.094  HAK1 OLP 39 
OLP HAK2 2HAK H  0 0 N N N 32.396 46.174 6.467  -1.899 -2.081 -0.680 HAK2 OLP 40 
OLP HAJ1 1HAJ H  0 0 N N N 31.146 43.548 6.613  -2.908 -4.156 0.138  HAJ1 OLP 41 
OLP HAJ2 2HAJ H  0 0 N N N 32.696 43.239 7.218  -1.409 -4.545 -0.740 HAJ2 OLP 42 
OLP HAC  HAC  H  0 1 N N N 32.667 43.159 4.885  -1.572 -5.636 1.270  HAC  OLP 43 
# 
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 
OLP CAH CAQ  DOUB Y N 1  
OLP CAH CAR  SING Y N 2  
OLP CAH HAH  SING N N 3  
OLP CAQ CL   SING N N 4  
OLP CAQ CAF  SING Y N 5  
OLP CAF CAE  DOUB Y N 6  
OLP CAF HAF  SING N N 7  
OLP CAE CAG  SING Y N 8  
OLP CAE HAE  SING N N 9  
OLP CAG CAR  DOUB Y N 10 
OLP CAG HAG  SING N N 11 
OLP CAR N6   SING N N 12 
OLP N6  C6   DOUB N Z 13 
OLP C6  N1   SING Y N 14 
OLP C6  C5   SING Y N 15 
OLP N1  C2   DOUB Y N 16 
OLP C5  N7   SING Y N 17 
OLP C5  C4   DOUB Y N 18 
OLP N7  C8   DOUB Y N 19 
OLP C8  N9   SING Y N 20 
OLP C8  H8   SING N N 21 
OLP N9  CAW  SING N N 22 
OLP N9  C4   SING Y N 23 
OLP CAW CAB  SING N N 24 
OLP CAW CAA  SING N N 25 
OLP CAW HAW  SING N N 26 
OLP CAB HAB1 SING N N 27 
OLP CAB HAB2 SING N N 28 
OLP CAB HAB3 SING N N 29 
OLP CAA HAA1 SING N N 30 
OLP CAA HAA2 SING N N 31 
OLP CAA HAA3 SING N N 32 
OLP C4  N3   SING Y N 33 
OLP N3  C2   SING Y N 34 
OLP N3  H3   SING N N 35 
OLP C2  N2   SING N N 36 
OLP N2  CAK  SING N N 37 
OLP N2  H2   SING N N 38 
OLP CAK CAJ  SING N N 39 
OLP CAK HAK1 SING N N 40 
OLP CAK HAK2 SING N N 41 
OLP CAJ OAC  SING N N 42 
OLP CAJ HAJ1 SING N N 43 
OLP CAJ HAJ2 SING N N 44 
OLP OAC HAC  SING N N 45 
# 
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 
OLP SMILES           ACDLabs              10.04 Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3                                                                                                                 
OLP InChI            InChI                1.02b InChI=1/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/f/h18,22H/b20-14- 
OLP InChIKey         InChI                1.02b XZEFMZCNXDQXOZ-HCPRNSFVDN                                                                                                                                 
OLP SMILES_CANONICAL CACTVS               3.341 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO                                                                                                                   
OLP SMILES           CACTVS               3.341 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO                                                                                                                   
OLP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO                                                                                                                
OLP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO                                                                                                                   
# 
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 
OLP "SYSTEMATIC NAME" ACDLabs              10.04 2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol 
OLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(6Z)-6-(3-chlorophenyl)imino-9-propan-2-yl-3H-purin-2-yl]amino]ethanol                   
# 
