data_2DI
# 
_chem_comp.id                                    2DI 
_chem_comp.name                                  9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2'3'-DIDEOXYINOSINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-11 
_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                        236.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2DI 
_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        1V3Q 
_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 
2DI N9     N9   N 0 1 Y N N -16.959 88.498 0.940  -0.114 0.027  -0.094 N9     2DI 1  
2DI C4     C4   C 0 1 Y N N -15.724 88.634 0.374  0.349  -0.161 -1.367 C4     2DI 2  
2DI N3     N3   N 0 1 Y N N -14.511 88.231 0.835  1.516  -0.563 -1.888 N3     2DI 3  
2DI C2     C2   C 0 1 Y N N -13.531 88.554 0.006  1.682  -0.663 -3.177 C2     2DI 4  
2DI N1     N1   N 0 1 Y N N -13.723 89.219 -1.172 0.692  -0.373 -4.058 N1     2DI 5  
2DI C6     C6   C 0 1 Y N N -14.947 89.643 -1.670 -0.518 0.033  -3.616 C6     2DI 6  
2DI O6     O6   O 0 1 N N N -15.001 90.250 -2.758 -1.415 0.296  -4.399 O6     2DI 7  
2DI C5     C5   C 0 1 Y N N -16.005 89.301 -0.801 -0.717 0.147  -2.217 C5     2DI 8  
2DI N7     N7   N 0 1 Y N N -17.345 89.541 -0.932 -1.761 0.512  -1.438 N7     2DI 9  
2DI C8     C8   C 0 1 Y N N -17.939 89.035 0.172  -1.409 0.442  -0.186 C8     2DI 10 
2DI "C5'"  C5*  C 0 1 N N N -18.481 90.631 3.878  -0.437 0.088  4.615  "C5'"  2DI 11 
2DI "O5'"  O5*  O 0 1 N N N -19.866 90.756 3.444  -1.163 -1.110 4.893  "O5'"  2DI 12 
2DI "C4'"  C4*  C 0 1 N N S -18.259 89.156 4.150  0.506  -0.149 3.434  "C4'"  2DI 13 
2DI "O4'"  O4*  O 0 1 N N N -18.495 88.472 2.886  -0.247 -0.461 2.242  "O4'"  2DI 14 
2DI "C1'"  C1*  C 0 1 N N R -17.283 87.842 2.315  0.644  -0.174 1.142  "C1'"  2DI 15 
2DI "C2'"  C2*  C 0 1 N N N -16.208 88.029 3.424  1.368  1.128  1.548  "C2'"  2DI 16 
2DI "C3'"  C3*  C 0 1 N N N -16.854 88.811 4.630  1.275  1.145  3.090  "C3'"  2DI 17 
2DI H2     H2   H 0 1 N N N -12.512 88.256 0.309  2.640  -0.986 -3.557 H2     2DI 18 
2DI HN1    HN1  H 0 1 N N N -12.887 89.414 -1.722 0.853  -0.459 -5.011 HN1    2DI 19 
2DI H8     H8   H 0 1 N N N -19.017 89.056 0.402  -2.047 0.678  0.652  H8     2DI 20 
2DI "H5'1" 1H5* H 0 0 N N N -17.748 91.065 3.158  0.143  0.373  5.492  "H5'1" 2DI 21 
2DI "H5'2" 2H5* H 0 0 N N N -18.225 91.286 4.743  -1.135 0.887  4.366  "H5'2" 2DI 22 
2DI "H5'"  H5*  H 0 1 N N N -20.005 91.680 3.273  -1.744 -0.917 5.641  "H5'"  2DI 23 
2DI "H4'"  H4*  H 0 1 N N N -18.946 88.845 4.971  1.204  -0.955 3.663  "H4'"  2DI 24 
2DI "H1'"  H1*  H 0 1 N N N -17.373 86.757 2.073  1.363  -0.984 1.018  "H1'"  2DI 25 
2DI "H2'1" 1H2* H 0 0 N N N -15.748 87.063 3.739  0.859  1.995  1.125  "H2'1" 2DI 26 
2DI "H2'2" 2H2* H 0 0 N N N -15.283 88.522 3.042  2.409  1.102  1.228  "H2'2" 2DI 27 
2DI "H3'1" 1H3* H 0 0 N N N -16.260 89.690 4.972  0.720  2.020  3.430  "H3'1" 2DI 28 
2DI "H3'2" 2H3* H 0 0 N N N -16.826 88.258 5.598  2.270  1.127  3.533  "H3'2" 2DI 29 
# 
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 
2DI N9    C4     SING Y N 1  
2DI N9    C8     SING Y N 2  
2DI N9    "C1'"  SING N N 3  
2DI C4    N3     SING Y N 4  
2DI C4    C5     DOUB Y N 5  
2DI N3    C2     DOUB Y N 6  
2DI C2    N1     SING Y N 7  
2DI C2    H2     SING N N 8  
2DI N1    C6     SING Y N 9  
2DI N1    HN1    SING N N 10 
2DI C6    O6     DOUB N N 11 
2DI C6    C5     SING Y N 12 
2DI C5    N7     SING Y N 13 
2DI N7    C8     DOUB Y N 14 
2DI C8    H8     SING N N 15 
2DI "C5'" "O5'"  SING N N 16 
2DI "C5'" "C4'"  SING N N 17 
2DI "C5'" "H5'1" SING N N 18 
2DI "C5'" "H5'2" SING N N 19 
2DI "O5'" "H5'"  SING N N 20 
2DI "C4'" "O4'"  SING N N 21 
2DI "C4'" "C3'"  SING N N 22 
2DI "C4'" "H4'"  SING N N 23 
2DI "O4'" "C1'"  SING N N 24 
2DI "C1'" "C2'"  SING N N 25 
2DI "C1'" "H1'"  SING N N 26 
2DI "C2'" "C3'"  SING N N 27 
2DI "C2'" "H2'1" SING N N 28 
2DI "C2'" "H2'2" SING N N 29 
2DI "C3'" "H3'1" SING N N 30 
2DI "C3'" "H3'2" SING N N 31 
# 
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 
2DI SMILES           ACDLabs              10.04 O=C1c2ncn(c2N=CN1)C3OC(CC3)CO                                                                                        
2DI InChI            InChI                1.02b InChI=1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1/f/h12H 
2DI InChIKey         InChI                1.02b BXZVVICBKDXVGW-SEQJWAOGDM                                                                                            
2DI SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23                                                                              
2DI SMILES           CACTVS               3.341 OC[CH]1CC[CH](O1)n2cnc3C(=O)NC=Nc23                                                                                  
2DI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3CC[C@H](O3)CO)N=CNC2=O                                                                                
2DI SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3CCC(O3)CO)N=CNC2=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 
2DI "SYSTEMATIC NAME" ACDLabs              10.04 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one 
2DI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one                      
# 
