data_EH9
# 
_chem_comp.id                                    EH9 
_chem_comp.name                                  (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Erythro-9-[3-(2-hydroxynonyl)] adenine, EHNA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-22 
_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                        277.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EH9 
_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        2Z7G 
_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 
EH9 C1   C1   C 0 1 Y N N 11.128 12.493 20.806 2.895  -2.184 -0.197 C1   EH9 1  
EH9 C2   C2   C 0 1 Y N N 11.289 13.541 21.669 2.126  -1.090 -0.628 C2   EH9 2  
EH9 C3   C3   C 0 1 Y N N 11.317 14.844 21.158 1.520  -0.280 0.347  C3   EH9 3  
EH9 C5   C5   C 0 1 Y N N 11.030 14.077 19.018 2.424  -1.611 1.989  C5   EH9 4  
EH9 C14  C14  C 0 1 Y N N 11.514 14.878 23.339 1.042  0.473  -1.669 C14  EH9 5  
EH9 N4   N4   N 0 1 Y N N 11.189 15.142 19.832 1.694  -0.575 1.631  N4   EH9 6  
EH9 N6   N6   N 0 1 Y N N 10.999 12.805 19.473 3.008  -2.404 1.109  N6   EH9 7  
EH9 N13  N13  N 0 1 Y N N 11.492 15.666 22.235 0.844  0.697  -0.339 N13  EH9 8  
EH9 N15  N15  N 0 1 Y N N 11.429 13.578 22.982 1.795  -0.576 -1.836 N15  EH9 9  
EH9 C20  C20  C 0 1 N N R 11.606 17.134 22.408 0.054  1.781  0.249  C20  EH9 10 
EH9 C21  C21  C 0 1 N N N 10.305 17.931 22.190 -1.394 1.678  -0.236 C21  EH9 11 
EH9 N24  N24  N 0 1 N N N 11.092 11.199 21.203 3.516  -3.017 -1.111 N24  EH9 12 
EH9 C26  C26  C 0 1 N N N 9.685  17.746 20.814 -2.022 0.391  0.302  C26  EH9 13 
EH9 C28  C28  C 0 1 N N N 8.360  18.418 20.498 -3.431 0.232  -0.273 C28  EH9 14 
EH9 C30  C30  C 0 1 N N N 7.876  17.843 19.152 -4.059 -1.056 0.265  C30  EH9 15 
EH9 C31  C31  C 0 1 N N N 8.006  16.297 19.082 -5.468 -1.215 -0.310 C31  EH9 16 
EH9 C34  C34  C 0 1 N N N 6.794  15.575 18.496 -6.096 -2.502 0.228  C34  EH9 17 
EH9 C36  C36  C 0 1 N N S 12.910 17.748 21.908 0.640  3.128  -0.177 C36  EH9 18 
EH9 O38  O38  O 0 1 N N N 13.961 17.319 22.734 -0.089 4.185  0.452  O38  EH9 19 
EH9 C40  C40  C 0 1 N N N 13.190 17.830 20.408 2.109  3.201  0.243  C40  EH9 20 
EH9 H5   H5   H 0 1 N N N 10.923 14.249 17.957 2.541  -1.826 3.041  H5   EH9 21 
EH9 H14  H14  H 0 1 N N N 11.589 15.237 24.355 0.634  1.076  -2.467 H14  EH9 22 
EH9 H20  H20  H 0 1 N N N 11.729 17.265 23.493 0.079  1.701  1.336  H20  EH9 23 
EH9 H211 1H21 H 0 0 N N N 10.537 18.999 22.316 -1.960 2.537  0.124  H211 EH9 24 
EH9 H212 2H21 H 0 0 N N N 9.575  17.556 22.922 -1.411 1.663  -1.326 H212 EH9 25 
EH9 H241 1H24 H 0 0 N N N 11.083 10.604 20.400 3.423  -2.849 -2.062 H241 EH9 26 
EH9 H242 2H24 H 0 0 N N N 11.899 10.998 21.758 4.044  -3.770 -0.801 H242 EH9 27 
EH9 H261 1H26 H 0 0 N N N 9.520  16.665 20.693 -1.411 -0.463 0.007  H261 EH9 28 
EH9 H262 2H26 H 0 0 N N N 10.399 18.232 20.133 -2.076 0.440  1.389  H262 EH9 29 
EH9 H281 1H28 H 0 0 N N N 8.492  19.507 20.423 -4.042 1.085  0.022  H281 EH9 30 
EH9 H282 2H28 H 0 0 N N N 7.624  18.228 21.293 -3.376 0.182  -1.360 H282 EH9 31 
EH9 H301 1H30 H 0 0 N N N 8.486  18.280 18.348 -3.448 -1.909 -0.030 H301 EH9 32 
EH9 H302 2H30 H 0 0 N N N 6.811  18.095 19.044 -4.113 -1.007 1.352  H302 EH9 33 
EH9 H311 1H31 H 0 0 N N N 8.152  15.927 20.108 -6.079 -0.362 -0.015 H311 EH9 34 
EH9 H312 2H31 H 0 0 N N N 8.850  16.086 18.409 -5.413 -1.264 -1.397 H312 EH9 35 
EH9 H341 1H34 H 0 0 N N N 6.051  15.401 19.289 -5.485 -3.355 -0.067 H341 EH9 36 
EH9 H342 2H34 H 0 0 N N N 6.347  16.193 17.704 -6.150 -2.453 1.316  H342 EH9 37 
EH9 H343 3H34 H 0 0 N N N 7.111  14.610 18.074 -7.100 -2.615 -0.181 H343 EH9 38 
EH9 H36  H36  H 0 1 N N N 12.782 18.835 22.017 0.566  3.231  -1.260 H36  EH9 39 
EH9 HO38 HO38 H 0 0 N N N 14.752 17.222 22.216 -1.007 4.259  0.159  HO38 EH9 40 
EH9 H401 1H40 H 0 0 N N N 12.238 17.850 19.857 2.664  2.395  -0.237 H401 EH9 41 
EH9 H402 2H40 H 0 0 N N N 13.758 18.747 20.191 2.526  4.161  -0.060 H402 EH9 42 
EH9 H403 3H40 H 0 0 N N N 13.776 16.953 20.096 2.183  3.099  1.326  H403 EH9 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 
EH9 C34 C31  SING N N 1  
EH9 C5  N6   DOUB Y N 2  
EH9 C5  N4   SING Y N 3  
EH9 C31 C30  SING Y N 4  
EH9 C30 C28  SING Y N 5  
EH9 N6  C1   SING Y N 6  
EH9 N4  C3   DOUB Y N 7  
EH9 C40 C36  SING N N 8  
EH9 C28 C26  SING N N 9  
EH9 C1  N24  SING Y N 10 
EH9 C1  C2   DOUB Y N 11 
EH9 C26 C21  SING N N 12 
EH9 C3  C2   SING Y N 13 
EH9 C3  N13  SING Y N 14 
EH9 C2  N15  SING N N 15 
EH9 C36 C20  SING N N 16 
EH9 C36 O38  SING N N 17 
EH9 C21 C20  SING N N 18 
EH9 N13 C20  SING N N 19 
EH9 N13 C14  SING N N 20 
EH9 N15 C14  DOUB N N 21 
EH9 C5  H5   SING N N 22 
EH9 C14 H14  SING N N 23 
EH9 C20 H20  SING N N 24 
EH9 C21 H211 SING N N 25 
EH9 C21 H212 SING N N 26 
EH9 N24 H241 SING N N 27 
EH9 N24 H242 SING N N 28 
EH9 C26 H261 SING N N 29 
EH9 C26 H262 SING N N 30 
EH9 C28 H281 SING N N 31 
EH9 C28 H282 SING N N 32 
EH9 C30 H301 SING N N 33 
EH9 C30 H302 SING N N 34 
EH9 C31 H311 SING N N 35 
EH9 C31 H312 SING N N 36 
EH9 C34 H341 SING N N 37 
EH9 C34 H342 SING N N 38 
EH9 C34 H343 SING N N 39 
EH9 C36 H36  SING N N 40 
EH9 O38 HO38 SING N N 41 
EH9 C40 H401 SING N N 42 
EH9 C40 H402 SING N N 43 
EH9 C40 H403 SING N N 44 
# 
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 
EH9 SMILES           ACDLabs              10.04 n1c(c2ncn(c2nc1)C(CCCCCC)C(O)C)N                                                                                                       
EH9 InChI            InChI                1.02b InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1/f/h15H2 
EH9 InChIKey         InChI                1.02b IOSAAWHGJUZBOG-KCKWEFLLDP                                                                                                              
EH9 SMILES_CANONICAL CACTVS               3.341 CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12                                                                                                 
EH9 SMILES           CACTVS               3.341 CCCCCC[CH]([CH](C)O)n1cnc2c(N)ncnc12                                                                                                   
EH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N                                                                                                   
EH9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC(C(C)O)n1cnc2c1ncnc2N                                                                                                           
# 
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 
EH9 "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol 
EH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol     
# 
