data_3D3
# 
_chem_comp.id                                    3D3 
_chem_comp.name                                  "2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        224.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3D3 
_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        2CGX 
_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 
3D3 N1   N1   N 0 1 Y N N 5.622 -4.839  18.026 -0.184 0.816  0.004  N1   3D3 1  
3D3 C3   C3   C 0 1 Y N N 5.184 -3.803  18.749 -1.526 0.911  -0.001 C3   3D3 2  
3D3 N7   N7   N 0 1 Y N N 5.779 -2.663  19.201 -2.389 1.933  0.000  N7   3D3 3  
3D3 C9   C9   C 0 1 Y N N 5.029 -1.797  19.879 -3.685 1.713  0.000  C9   3D3 4  
3D3 N8   N8   N 0 1 Y N N 3.721 -2.009  20.162 -4.198 0.496  0.000  N8   3D3 5  
3D3 C6   C6   C 0 1 Y N N 3.106 -3.132  19.723 -3.415 -0.581 0.000  C6   3D3 6  
3D3 N13  N13  N 0 1 N N N 1.807 -3.379  19.935 -3.962 -1.855 0.000  N13  3D3 7  
3D3 C2   C2   C 0 1 Y N N 3.837 -4.054  18.992 -2.034 -0.399 0.000  C2   3D3 8  
3D3 N4   N4   N 0 1 Y N N 3.484 -5.216  18.451 -0.935 -1.241 -0.001 N4   3D3 9  
3D3 C5   C5   C 0 1 Y N N 4.590 -5.663  17.858 0.175  -0.448 -0.001 C5   3D3 10 
3D3 S10  S10  S 0 1 N N N 4.680 -7.174  17.012 1.838  -1.030 0.000  S10  3D3 11 
3D3 C14  C14  C 0 1 N N N 6.271 -7.033  16.073 2.724  0.549  -0.001 C14  3D3 12 
3D3 C11  C11  C 0 1 N N N 6.820 -8.347  15.418 4.209  0.292  0.000  C11  3D3 13 
3D3 O12  O12  O 0 1 N N N 7.845 -8.315  14.721 4.627  -0.846 0.001  O12  3D3 14 
3D3 N15  N15  N 0 1 N N N 6.139 -9.486  15.648 5.072  1.327  0.000  N15  3D3 15 
3D3 H9   H9   H 0 1 N N N 5.486 -0.880  20.220 -4.356 2.559  -0.001 H9   3D3 16 
3D3 H131 1H13 H 0 0 N N N 1.259 -2.638  19.547 -3.381 -2.632 0.000  H131 3D3 17 
3D3 H132 2H13 H 0 0 N N N 1.635 -3.441  20.918 -4.925 -1.969 0.000  H132 3D3 18 
3D3 H4   H4   H 0 1 N N N 2.587 -5.657  18.482 -0.951 -2.211 0.000  H4   3D3 19 
3D3 H141 1H14 H 0 0 N N N 7.026 -6.738  16.817 2.453  1.118  0.889  H141 3D3 20 
3D3 H142 2H14 H 0 0 N N N 6.105 -6.311  15.260 2.454  1.117  -0.891 H142 3D3 21 
3D3 H151 1H15 H 0 0 N N N 6.380 -10.389 15.293 6.028  1.162  0.000  H151 3D3 22 
3D3 H152 2H15 H 0 0 N N N 5.353 -9.282  16.232 4.737  2.238  -0.005 H152 3D3 23 
# 
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 
3D3 N1  C3   SING Y N 1  
3D3 N1  C5   DOUB Y N 2  
3D3 C3  N7   DOUB Y N 3  
3D3 C3  C2   SING Y N 4  
3D3 N7  C9   SING Y N 5  
3D3 C9  N8   DOUB Y N 6  
3D3 C9  H9   SING N N 7  
3D3 N8  C6   SING Y N 8  
3D3 C6  N13  SING N N 9  
3D3 C6  C2   DOUB Y N 10 
3D3 N13 H131 SING N N 11 
3D3 N13 H132 SING N N 12 
3D3 C2  N4   SING Y N 13 
3D3 N4  C5   SING Y N 14 
3D3 N4  H4   SING N N 15 
3D3 C5  S10  SING N N 16 
3D3 S10 C14  SING N N 17 
3D3 C14 C11  SING N N 18 
3D3 C14 H141 SING N N 19 
3D3 C14 H142 SING N N 20 
3D3 C11 O12  DOUB N N 21 
3D3 C11 N15  SING N N 22 
3D3 N15 H151 SING N N 23 
3D3 N15 H152 SING N N 24 
# 
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 
3D3 SMILES           ACDLabs              10.04 "O=C(N)CSc2nc1ncnc(c1n2)N"                                                                       
3D3 SMILES_CANONICAL CACTVS               3.341 "NC(=O)CSc1[nH]c2c(N)ncnc2n1"                                                                    
3D3 SMILES           CACTVS               3.341 "NC(=O)CSc1[nH]c2c(N)ncnc2n1"                                                                    
3D3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N"                                                                
3D3 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N"                                                                
3D3 InChI            InChI                1.03  "InChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)" 
3D3 InChIKey         InChI                1.03  LZGZHYMVMFIEIY-UHFFFAOYSA-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 
3D3 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide"  
3D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(6-amino-7H-purin-8-yl)sulfanyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3D3 "Create component"  2006-03-09 EBI  
3D3 "Modify descriptor" 2011-06-04 RCSB 
# 
