data_PM6
# 
_chem_comp.id                                    PM6 
_chem_comp.name                                  9H-purine-6-thiol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-Mercaptopurine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-01 
_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                        152.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PM6 
_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        3BGD 
_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 
PM6 N9  N9  N 0 1 Y N N -22.929 70.016 53.397 2.470  0.359  0.010  N9  PM6 1  
PM6 C4  C4  C 0 1 Y N N -23.183 68.722 53.527 1.364  -0.454 0.005  C4  PM6 2  
PM6 N3  N3  N 0 1 Y N N -24.164 67.924 53.080 1.165  -1.768 0.010  N3  PM6 3  
PM6 C2  C2  C 0 1 Y N N -24.157 66.634 53.378 -0.055 -2.262 0.003  C2  PM6 4  
PM6 N1  N1  N 0 1 Y N N -23.198 66.094 54.123 -1.130 -1.496 -0.011 N1  PM6 5  
PM6 C6  C6  C 0 1 Y N N -22.192 66.840 54.596 -1.030 -0.170 -0.017 C6  PM6 6  
PM6 C5  C5  C 0 1 Y N N -22.172 68.192 54.302 0.252  0.405  -0.009 C5  PM6 7  
PM6 N7  N7  N 0 1 Y N N -21.340 69.177 54.613 0.728  1.673  -0.012 N7  PM6 8  
PM6 C8  C8  C 0 1 Y N N -21.806 70.293 54.059 2.029  1.648  -0.001 C8  PM6 9  
PM6 S6  S6  S 0 1 N N N -20.916 66.135 55.575 -2.472 0.843  -0.035 S6  PM6 10 
PM6 HN9 HN9 H 0 1 N N N -23.485 70.673 52.889 3.395  0.068  0.022  HN9 PM6 11 
PM6 H2  H2  H 0 1 N N N -24.951 66.004 53.006 -0.181 -3.335 0.007  H2  PM6 12 
PM6 H8  H8  H 0 1 N N N -21.347 71.268 54.134 2.666  2.521  -0.000 H8  PM6 13 
PM6 HS6 HS6 H 0 1 N N N -19.855 65.961 54.845 -2.685 0.991  1.351  HS6 PM6 14 
# 
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 
PM6 N9 C4  SING Y N 1  
PM6 N9 C8  SING Y N 2  
PM6 C4 N3  DOUB N N 3  
PM6 C4 C5  SING Y N 4  
PM6 N3 C2  SING Y N 5  
PM6 C2 N1  DOUB Y N 6  
PM6 N1 C6  SING Y N 7  
PM6 C6 C5  DOUB N N 8  
PM6 C6 S6  SING Y N 9  
PM6 C5 N7  SING Y N 10 
PM6 N7 C8  DOUB N N 11 
PM6 N9 HN9 SING Y N 12 
PM6 C2 H2  SING Y N 13 
PM6 C8 H8  SING N N 14 
PM6 S6 HS6 SING N N 15 
# 
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 
PM6 SMILES           ACDLabs              10.04 n2c1c(ncn1)c(nc2)S                                                       
PM6 InChI            InChI                1.02b InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h7,10H 
PM6 InChIKey         InChI                1.02b GLVAUDGFNGKCSF-BVBTXPNWCS                                                
PM6 SMILES_CANONICAL CACTVS               3.341 Sc1ncnc2[nH]cnc12                                                        
PM6 SMILES           CACTVS               3.341 Sc1ncnc2[nH]cnc12                                                        
PM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(ncn2)S                                                    
PM6 SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(ncn2)S                                                    
# 
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 
PM6 "SYSTEMATIC NAME" ACDLabs              10.04 9H-purine-6-thiol 
PM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-purine-6-thiol 
# 
