data_APS
# 
_chem_comp.id                                    APS 
_chem_comp.name                                  "9-HYDROXYPROPYLADENINE, S-ISOMER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-24 
_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                        193.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     APS 
_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        1E2I 
_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 
APS C7   C7   C 0 1 N N N 19.674 20.420 9.523  0.420  -0.825 2.145  C7   APS 1  
APS C8   C8   C 0 1 N N S 18.294 20.973 10.028 0.085  0.437  2.942  C8   APS 2  
APS O1   O1   O 0 1 N N N 17.697 21.966 9.034  -1.033 1.094  2.344  O1   APS 3  
APS C9   C9   C 0 1 N N N 17.455 19.840 10.112 -0.257 0.055  4.383  C9   APS 4  
APS C4   C4   C 0 1 Y N N 20.660 22.796 9.864  -0.132 -0.367 -0.281 C4   APS 5  
APS C3   C3   C 0 1 Y N N 21.973 23.247 10.066 0.631  0.012  -1.398 C3   APS 6  
APS C2   C2   C 0 1 Y N N 22.229 24.642 10.225 -0.029 0.186  -2.625 C2   APS 7  
APS N2   N2   N 0 1 Y N N 21.178 25.494 10.174 -1.343 -0.010 -2.671 N2   APS 8  
APS C1   C1   C 0 1 Y N N 19.923 24.969 9.971  -2.020 -0.362 -1.593 C1   APS 9  
APS N5   N5   N 0 1 N N N 23.541 25.005 10.420 0.670  0.554  -3.761 N5   APS 10 
APS N4   N4   N 0 1 Y N N 20.758 21.402 9.748  0.748  -0.459 0.765  N4   APS 11 
APS N3   N3   N 0 1 Y N N 22.872 22.165 10.077 1.916  0.121  -0.984 N3   APS 12 
APS C6   C6   C 0 1 Y N N 22.132 21.049 9.883  1.987  -0.155 0.285  C6   APS 13 
APS N1   N1   N 0 1 Y N N 19.597 23.669 9.812  -1.443 -0.536 -0.422 N1   APS 14 
APS H72  2H7  H 0 1 N N N 19.913 19.432 9.982  1.273  -1.327 2.602  H72  APS 15 
APS H71  1H7  H 0 1 N N N 19.622 20.103 8.455  -0.439 -1.495 2.149  H71  APS 16 
APS H8   H8   H 0 1 N N N 18.406 21.508 10.999 0.945  1.107  2.938  H8   APS 17 
APS H1   H1   H 0 1 N N N 16.862 22.300 9.339  -1.770 0.469  2.367  H1   APS 18 
APS H93  3H9  H 0 1 N N N 16.475 20.232 10.470 -0.496 0.955  4.950  H93  APS 19 
APS H92  2H9  H 0 1 N N N 17.388 19.256 9.164  -1.117 -0.614 4.386  H92  APS 20 
APS H91  1H9  H 0 1 N N N 17.869 19.017 10.740 0.595  -0.446 4.839  H91  APS 21 
APS H1C1 1H1C H 0 0 N N N 19.076 25.675 9.930  -3.086 -0.512 -1.674 H1C1 APS 22 
APS H52  2H5  H 0 1 N N N 23.724 26.002 10.533 0.202  0.671  -4.602 H52  APS 23 
APS H51  1H5  H 0 1 N N N 24.116 24.634 9.663  1.629  0.695  -3.715 H51  APS 24 
APS H6   H6   H 0 1 N N N 22.568 20.037 9.842  2.894  -0.144 0.872  H6   APS 25 
# 
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 
APS C7 C8   SING N N 1  
APS C7 N4   SING N N 2  
APS C7 H72  SING N N 3  
APS C7 H71  SING N N 4  
APS C8 O1   SING N N 5  
APS C8 C9   SING N N 6  
APS C8 H8   SING N N 7  
APS O1 H1   SING N N 8  
APS C9 H93  SING N N 9  
APS C9 H92  SING N N 10 
APS C9 H91  SING N N 11 
APS C4 C3   DOUB Y N 12 
APS C4 N4   SING Y N 13 
APS C4 N1   SING Y N 14 
APS C3 C2   SING Y N 15 
APS C3 N3   SING Y N 16 
APS C2 N2   DOUB Y N 17 
APS C2 N5   SING N N 18 
APS N2 C1   SING Y N 19 
APS C1 N1   DOUB Y N 20 
APS C1 H1C1 SING N N 21 
APS N5 H52  SING N N 22 
APS N5 H51  SING N N 23 
APS N4 C6   SING Y N 24 
APS N3 C6   DOUB Y N 25 
APS C6 H6   SING N N 26 
# 
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 
APS SMILES           ACDLabs              10.04 n1c(c2ncn(c2nc1)CC(O)C)N                                                                               
APS InChI            InChI                1.02b InChI=1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1/f/h9H2 
APS InChIKey         InChI                1.02b MJZYTEBKXLVLMY-INHSIDBODC                                                                              
APS SMILES_CANONICAL CACTVS               3.341 C[C@H](O)Cn1cnc2c(N)ncnc12                                                                             
APS SMILES           CACTVS               3.341 C[CH](O)Cn1cnc2c(N)ncnc12                                                                              
APS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](Cn1cnc2c1ncnc2N)O                                                                              
APS SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cn1cnc2c1ncnc2N)O                                                                                   
# 
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 
APS "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol 
APS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-(6-aminopurin-9-yl)propan-2-ol     
# 
