data_3DH
# 
_chem_comp.id                                    3DH 
_chem_comp.name                                  "5'-S-ethyl-5'-thioadenosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-adenosylethane 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-20 
_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                        311.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3DH 
_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        3DHY 
_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 
3DH CB     CB     C 0 1 N N N 16.181 -15.636 38.008 6.298  -2.597 -0.315 CB     3DH 1  
3DH CG     CG     C 0 1 N N N 17.375 -14.815 37.477 5.538  -1.509 0.447  CG     3DH 2  
3DH SD     SD     S 0 1 N N N 17.851 -13.477 38.695 4.177  -0.890 -0.581 SD     3DH 3  
3DH "C5'"  "C5'"  C 0 1 N N N 18.230 -12.069 37.605 3.408  0.369  0.476  "C5'"  3DH 4  
3DH "C4'"  "C4'"  C 0 1 N N S 18.083 -10.742 38.434 2.223  0.997  -0.260 "C4'"  3DH 5  
3DH "O4'"  "O4'"  O 0 1 N N N 19.100 -10.719 39.413 1.187  0.019  -0.443 "O4'"  3DH 6  
3DH "C3'"  "C3'"  C 0 1 N N S 18.382 -9.509  37.573 1.629  2.141  0.584  "C3'"  3DH 7  
3DH "O3'"  "O3'"  O 0 1 N N N 17.209 -9.047  36.856 1.699  3.378  -0.129 "O3'"  3DH 8  
3DH "C2'"  "C2'"  C 0 1 N N R 18.933 -8.474  38.573 0.154  1.725  0.804  "C2'"  3DH 9  
3DH "O2'"  "O2'"  O 0 1 N N N 18.101 -7.292  38.627 -0.717 2.850  0.679  "O2'"  3DH 10 
3DH "C1'"  "C1'"  C 0 1 N N R 19.007 -9.290  39.895 -0.074 0.717  -0.351 "C1'"  3DH 11 
3DH N9     N9     N 0 1 Y N N 20.181 -8.847  40.762 -1.156 -0.213 -0.019 N9     3DH 12 
3DH C8     C8     C 0 1 Y N N 21.408 -8.603  40.314 -1.022 -1.412 0.615  C8     3DH 13 
3DH N7     N7     N 0 1 Y N N 22.177 -8.205  41.314 -2.188 -1.977 0.749  N7     3DH 14 
3DH C5     C5     C 0 1 Y N N 21.448 -8.186  42.411 -3.140 -1.177 0.211  C5     3DH 15 
3DH C4     C4     C 0 1 Y N N 20.182 -8.579  42.083 -2.490 -0.033 -0.283 C4     3DH 16 
3DH N3     N3     N 0 1 Y N N 19.250 -8.631  43.054 -3.212 0.921  -0.861 N3     3DH 17 
3DH C2     C2     C 0 1 Y N N 19.564 -8.328  44.299 -4.519 0.801  -0.970 C2     3DH 18 
3DH N1     N1     N 0 1 Y N N 20.789 -7.954  44.623 -5.174 -0.254 -0.519 N1     3DH 19 
3DH C6     C6     C 0 1 Y N N 21.755 -7.838  43.713 -4.535 -1.261 0.068  C6     3DH 20 
3DH N6     N6     N 0 1 N N N 23.014 -7.471  44.052 -5.231 -2.361 0.539  N6     3DH 21 
3DH HB     HB     H 0 1 N N N 16.318 -15.831 39.082 5.619  -3.416 -0.552 HB     3DH 22 
3DH HBA    HBA    H 0 1 N N N 15.250 -15.070 37.854 6.701  -2.180 -1.237 HBA    3DH 23 
3DH HBB    HBB    H 0 1 N N N 16.124 -16.592 37.466 7.115  -2.969 0.303  HBB    3DH 24 
3DH HG     HG     H 0 1 N N N 18.234 -15.486 37.326 5.135  -1.926 1.370  HG     3DH 25 
3DH HGA    HGA    H 0 1 N N N 17.086 -14.343 36.527 6.216  -0.690 0.684  HGA    3DH 26 
3DH "H5'"  "H5'"  H 0 1 N N N 19.258 -12.159 37.225 3.059  -0.095 1.398  "H5'"  3DH 27 
3DH "H5'A" "H5'A" H 0 0 N N N 17.537 -12.058 36.751 4.140  1.141  0.712  "H5'A" 3DH 28 
3DH "H4'"  "H4'"  H 0 1 N N N 17.059 -10.718 38.835 2.548  1.378  -1.228 "H4'"  3DH 29 
3DH "H3'"  "H3'"  H 0 1 N N N 19.106 -9.717  36.771 2.149  2.221  1.539  "H3'"  3DH 30 
3DH "HO3'" "HO3'" H 0 0 N N N 16.485 -8.946  37.463 1.338  4.133  0.356  "HO3'" 3DH 31 
3DH "H2'"  "H2'"  H 0 1 N N N 19.915 -8.054  38.309 0.027  1.242  1.773  "H2'"  3DH 32 
3DH "HO2'" "HO2'" H 0 0 N N N 17.919 -7.074  39.533 -0.552 3.549  1.326  "HO2'" 3DH 33 
3DH "H1'"  "H1'"  H 0 1 N N N 18.141 -9.146  40.558 -0.290 1.242  -1.282 "H1'"  3DH 34 
3DH H8     H8     H 0 1 N N N 21.729 -8.713  39.289 -0.087 -1.833 0.955  H8     3DH 35 
3DH H2     H2     H 0 1 N N N 18.807 -8.387  45.067 -5.076 1.594  -1.445 H2     3DH 36 
3DH HN6    HN6    H 0 1 N N N 23.569 -7.381  43.225 -4.755 -3.086 0.975  HN6    3DH 37 
3DH HN6A   HN6A   H 0 0 N N N 22.987 -6.595  44.533 -6.194 -2.408 0.434  HN6A   3DH 38 
# 
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 
3DH CG    CB     SING N N 1  
3DH CB    HB     SING N N 2  
3DH CB    HBA    SING N N 3  
3DH CB    HBB    SING N N 4  
3DH CG    SD     SING N N 5  
3DH CG    HG     SING N N 6  
3DH CG    HGA    SING N N 7  
3DH "C5'" SD     SING N N 8  
3DH "C5'" "C4'"  SING N N 9  
3DH "C5'" "H5'"  SING N N 10 
3DH "C5'" "H5'A" SING N N 11 
3DH "C3'" "C4'"  SING N N 12 
3DH "C4'" "O4'"  SING N N 13 
3DH "C4'" "H4'"  SING N N 14 
3DH "O4'" "C1'"  SING N N 15 
3DH "O3'" "C3'"  SING N N 16 
3DH "C3'" "C2'"  SING N N 17 
3DH "C3'" "H3'"  SING N N 18 
3DH "O3'" "HO3'" SING N N 19 
3DH "C2'" "O2'"  SING N N 20 
3DH "C2'" "C1'"  SING N N 21 
3DH "C2'" "H2'"  SING N N 22 
3DH "O2'" "HO2'" SING N N 23 
3DH "C1'" N9     SING N N 24 
3DH "C1'" "H1'"  SING N N 25 
3DH C8    N9     SING Y N 26 
3DH N9    C4     SING Y N 27 
3DH C8    N7     DOUB Y N 28 
3DH C8    H8     SING N N 29 
3DH N7    C5     SING Y N 30 
3DH C4    C5     DOUB Y N 31 
3DH C5    C6     SING Y N 32 
3DH C4    N3     SING Y N 33 
3DH N3    C2     DOUB Y N 34 
3DH C2    N1     SING Y N 35 
3DH C2    H2     SING N N 36 
3DH C6    N1     DOUB Y N 37 
3DH C6    N6     SING N N 38 
3DH N6    HN6    SING N N 39 
3DH N6    HN6A   SING N N 40 
# 
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 
3DH SMILES           ACDLabs              10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N                                                                                                                      
3DH InChI            InChI                1.02b InChI=1/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1/f/h13H2 
3DH InChIKey         InChI                1.02b HMXHURAGFHWODC-OERJKDTPDY                                                                                                                                
3DH SMILES_CANONICAL CACTVS               3.341 CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23                                                                                                       
3DH SMILES           CACTVS               3.341 CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23                                                                                                            
3DH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O                                                                                                      
3DH SMILES           "OpenEye OEToolkits" 1.5.0 CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)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 
3DH "SYSTEMATIC NAME" ACDLabs              10.04 "5'-S-ethyl-5'-thioadenosine"                                               
3DH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol 
# 
