data_3D1
# 
_chem_comp.id                                    3D1 
_chem_comp.name                                  (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2'-DEOXYADENOSINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-16 
_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                        251.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3D1 
_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        1S2G 
_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 
3D1 "O5'"  "O5'"  O 0 1 N N N -1.376 -10.273 -22.038 4.569  1.772  1.047  "O5'"  3D1 1  
3D1 "C5'"  "C5'"  C 0 1 N N N -2.028 -9.017  -22.262 4.217  0.988  -0.094 "C5'"  3D1 2  
3D1 "C4'"  "C4'"  C 0 1 N N R -2.338 -8.253  -20.946 3.184  -0.067 0.310  "C4'"  3D1 3  
3D1 "O4'"  "O4'"  O 0 1 N N N -1.147 -7.957  -20.184 1.940  0.560  0.689  "O4'"  3D1 4  
3D1 "C1'"  "C1'"  C 0 1 N N R -0.721 -6.618  -20.530 0.912  -0.437 0.559  "C1'"  3D1 5  
3D1 N9     N9     N 0 1 Y N N 0.371  -6.662  -21.829 -0.339 0.191  0.126  N9     3D1 6  
3D1 C4     C4     C 0 1 Y N N 0.788  -5.643  -22.680 -1.604 -0.302 0.319  C4     3D1 7  
3D1 N3     N3     N 0 1 Y N N 0.397  -4.324  -22.647 -2.110 -1.388 0.893  N3     3D1 8  
3D1 C2     C2     C 0 1 Y N N 0.994  -3.586  -23.634 -3.411 -1.589 0.920  C2     3D1 9  
3D1 N1     N1     N 0 1 Y N N 1.887  -4.047  -24.579 -4.271 -0.738 0.389  N1     3D1 10 
3D1 C6     C6     C 0 1 Y N N 2.255  -5.410  -24.567 -3.858 0.376  -0.206 C6     3D1 11 
3D1 N6     N6     N 0 1 N N N 3.102  -5.949  -25.431 -4.766 1.261  -0.761 N6     3D1 12 
3D1 C5     C5     C 0 1 Y N N 1.698  -6.248  -23.590 -2.477 0.634  -0.261 C5     3D1 13 
3D1 N7     N7     N 0 1 Y N N 1.898  -7.611  -23.368 -1.714 1.631  -0.768 N7     3D1 14 
3D1 C8     C8     C 0 1 Y N N 1.121  -7.799  -22.352 -0.459 1.377  -0.537 C8     3D1 15 
3D1 "C2'"  "C2'"  C 0 1 N N N -1.945 -5.876  -21.032 1.386  -1.447 -0.503 "C2'"  3D1 16 
3D1 "C3'"  "C3'"  C 0 1 N N S -3.006 -6.915  -21.302 2.793  -0.943 -0.907 "C3'"  3D1 17 
3D1 "O3'"  "O3'"  O 0 1 N N N -4.146 -6.607  -20.480 3.701  -2.035 -1.062 "O3'"  3D1 18 
3D1 "H5'"  "H5'"  H 0 1 N N N -1.232 -10.708 -22.870 5.221  2.462  0.863  "H5'"  3D1 19 
3D1 "H5'1" "H5'1" H 0 0 N N N -1.368 -8.390  -22.879 3.793  1.634  -0.863 "H5'1" 3D1 20 
3D1 "H5'2" "H5'2" H 0 0 N N N -2.987 -9.225  -22.759 5.107  0.494  -0.485 "H5'2" 3D1 21 
3D1 "H4'"  "H4'"  H 0 1 N N N -2.989 -8.897  -20.337 3.567  -0.684 1.123  "H4'"  3D1 22 
3D1 "H1'"  "H1'"  H 0 1 N N N -0.253 -6.146  -19.654 0.762  -0.942 1.513  "H1'"  3D1 23 
3D1 H2     H2     H 0 1 N N N 0.740  -2.537  -23.677 -3.790 -2.482 1.395  H2     3D1 24 
3D1 HN61   HN61   H 0 0 N N N 2.642  -6.085  -26.309 -5.716 1.071  -0.717 HN61   3D1 25 
3D1 HN62   HN62   H 0 0 N N N 3.884  -5.339  -25.556 -4.452 2.070  -1.193 HN62   3D1 26 
3D1 H8     H8     H 0 1 N N N 1.029  -8.776  -21.900 0.366  2.009  -0.829 H8     3D1 27 
3D1 "H2'1" "H2'1" H 0 0 N N N -2.295 -5.159  -20.275 1.447  -2.449 -0.077 "H2'1" 3D1 28 
3D1 "H2'2" "H2'2" H 0 0 N N N -1.712 -5.306  -21.943 0.716  -1.439 -1.364 "H2'2" 3D1 29 
3D1 "H3'"  "H3'"  H 0 1 N N N -3.371 -6.949  -22.339 2.745  -0.345 -1.817 "H3'"  3D1 30 
3D1 H1     H1     H 0 1 N N N -3.874 -6.539  -19.572 3.497  -2.612 -1.811 H1     3D1 31 
# 
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 
3D1 "O5'" "C5'"  SING N N 1  
3D1 "O5'" "H5'"  SING N N 2  
3D1 "C5'" "C4'"  SING N N 3  
3D1 "C5'" "H5'1" SING N N 4  
3D1 "C5'" "H5'2" SING N N 5  
3D1 "C4'" "O4'"  SING N N 6  
3D1 "C4'" "C3'"  SING N N 7  
3D1 "C4'" "H4'"  SING N N 8  
3D1 "O4'" "C1'"  SING N N 9  
3D1 "C1'" N9     SING N N 10 
3D1 "C1'" "C2'"  SING N N 11 
3D1 "C1'" "H1'"  SING N N 12 
3D1 N9    C4     SING Y N 13 
3D1 N9    C8     SING Y N 14 
3D1 C4    N3     DOUB Y N 15 
3D1 C4    C5     SING Y N 16 
3D1 N3    C2     SING Y N 17 
3D1 C2    N1     DOUB Y N 18 
3D1 C2    H2     SING N N 19 
3D1 N1    C6     SING Y N 20 
3D1 C6    N6     SING N N 21 
3D1 C6    C5     DOUB Y N 22 
3D1 N6    HN61   SING N N 23 
3D1 N6    HN62   SING N N 24 
3D1 C5    N7     SING Y N 25 
3D1 N7    C8     DOUB Y N 26 
3D1 C8    H8     SING N N 27 
3D1 "C2'" "C3'"  SING N N 28 
3D1 "C2'" "H2'1" SING N N 29 
3D1 "C2'" "H2'2" SING N N 30 
3D1 "C3'" "O3'"  SING N N 31 
3D1 "C3'" "H3'"  SING N N 32 
3D1 "O3'" H1     SING N N 33 
# 
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 
3D1 SMILES           ACDLabs              10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N                                                                                               
3D1 InChI            InChI                1.02b InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h11H2 
3D1 InChIKey         InChI                1.02b OLXZPDWKRNYJJZ-BPZCCIBCDI                                                                                                      
3D1 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3                                                                                    
3D1 SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3                                                                                        
3D1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N                                                                                
3D1 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N                                                                                             
# 
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 
3D1 "SYSTEMATIC NAME" ACDLabs              10.04 "2'-deoxyadenosine"                                           
3D1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 
# 
