data_AX5
# 
_chem_comp.id                                    AX5 
_chem_comp.name                                  6-(benzylsulfanyl)pyrimidine-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        232.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AX5 
_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        3BMQ 
_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 
AX5 C4   C4   C 0 1 Y N N -18.518 16.380 2.459 -1.394 -0.430 -0.003 C4   AX5 1  
AX5 C5   C5   C 0 1 Y N N -17.719 16.170 3.574 -2.457 -1.329 -0.000 C5   AX5 2  
AX5 C6   C6   C 0 1 Y N N -17.881 14.858 4.138 -3.753 -0.823 0.002  C6   AX5 3  
AX5 N1   N1   N 0 1 Y N N -18.754 13.956 3.630 -3.933 0.496  0.001  N1   AX5 4  
AX5 N3   N3   N 0 1 Y N N -19.364 15.470 1.986 -1.651 0.877  -0.004 N3   AX5 5  
AX5 CAF  CAF  C 0 1 Y N N -15.371 19.258 4.065 3.322  0.185  -1.198 CAF  AX5 6  
AX5 CAD  CAD  C 0 1 Y N N -15.107 19.956 5.241 4.684  -0.051 -1.195 CAD  AX5 7  
AX5 CAC  CAC  C 0 1 Y N N -16.109 20.707 5.852 5.364  -0.163 0.003  CAC  AX5 8  
AX5 CAE  CAE  C 0 1 Y N N -17.354 20.752 5.241 4.682  -0.039 1.199  CAE  AX5 9  
AX5 CAG  CAG  C 0 1 Y N N -17.620 20.050 4.056 3.320  0.196  1.196  CAG  AX5 10 
AX5 CAN  CAN  C 0 1 Y N N -16.610 19.284 3.463 2.640  0.308  -0.002 CAN  AX5 11 
AX5 CAI  CAI  C 0 1 N N N -16.837 18.496 2.158 1.155  0.566  -0.005 CAI  AX5 12 
AX5 SAL  SAL  S 0 1 N N N -18.458 17.968 1.645 0.269  -1.012 0.001  SAL  AX5 13 
AX5 C2   C2   C 0 1 Y N N -19.495 14.259 2.561 -2.898 1.323  -0.001 C2   AX5 14 
AX5 NAB  NAB  N 0 1 N N N -20.373 13.419 2.034 -3.126 2.688  -0.002 NAB  AX5 15 
AX5 NAA  NAA  N 0 1 N N N -17.190 14.511 5.205 -4.842 -1.681 0.004  NAA  AX5 16 
AX5 H5   H5   H 0 1 N N N -17.047 16.914 3.975 -2.279 -2.395 -0.000 H5   AX5 17 
AX5 HAF  HAF  H 0 1 N N N -14.580 18.679 3.611 2.792  0.277  -2.134 HAF  AX5 18 
AX5 HAD  HAD  H 0 1 N N N -14.122 19.915 5.681 5.217  -0.148 -2.130 HAD  AX5 19 
AX5 HAC  HAC  H 0 1 N N N -15.922 21.238 6.774 6.428  -0.348 0.005  HAC  AX5 20 
AX5 HAE  HAE  H 0 1 N N N -18.139 21.343 5.690 5.213  -0.128 2.135  HAE  AX5 21 
AX5 HAG  HAG  H 0 1 N N N -18.599 20.100 3.604 2.787  0.292  2.131  HAG  AX5 22 
AX5 HAI  HAI  H 0 1 N N N -16.472 19.150 1.352 0.884  1.138  0.882  HAI  AX5 23 
AX5 HAIA HAIA H 0 0 N N N -16.328 17.542 2.363 0.886  1.130  -0.897 HAIA AX5 24 
AX5 HNAB HNAB H 0 0 N N N -21.079 13.207 2.709 -4.034 3.028  -0.001 HNAB AX5 25 
AX5 HNAA HNAA H 0 0 N N N -20.795 13.839 1.231 -2.377 3.304  -0.004 HNAA AX5 26 
AX5 HNAC HNAC H 0 0 N N N -16.224 14.423 4.963 -4.703 -2.641 0.005  HNAC AX5 27 
AX5 HNAD HNAD H 0 0 N N N -17.294 15.211 5.912 -5.743 -1.321 0.006  HNAD AX5 28 
# 
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 
AX5 C4  C5   DOUB Y N 1  
AX5 C4  N3   SING Y N 2  
AX5 C4  SAL  SING N N 3  
AX5 C5  C6   SING Y N 4  
AX5 C6  N1   DOUB N N 5  
AX5 C6  NAA  SING Y N 6  
AX5 N1  C2   SING N N 7  
AX5 N3  C2   DOUB Y N 8  
AX5 CAF CAD  DOUB Y N 9  
AX5 CAF CAN  SING Y N 10 
AX5 CAD CAC  SING Y N 11 
AX5 CAC CAE  DOUB N N 12 
AX5 CAE CAG  SING Y N 13 
AX5 CAG CAN  DOUB N N 14 
AX5 CAN CAI  SING Y N 15 
AX5 CAI SAL  SING N N 16 
AX5 C2  NAB  SING Y N 17 
AX5 C5  H5   SING N N 18 
AX5 CAF HAF  SING Y N 19 
AX5 CAD HAD  SING N N 20 
AX5 CAC HAC  SING N N 21 
AX5 CAE HAE  SING N N 22 
AX5 CAG HAG  SING N N 23 
AX5 CAI HAI  SING N N 24 
AX5 CAI HAIA SING N N 25 
AX5 NAB HNAB SING N N 26 
AX5 NAB HNAA SING N N 27 
AX5 NAA HNAC SING N N 28 
AX5 NAA HNAD SING N N 29 
# 
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 
AX5 SMILES           ACDLabs              10.04 S(c1nc(nc(N)c1)N)Cc2ccccc2                                                                          
AX5 InChI            InChI                1.02b InChI=1/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)/f/h12-13H2 
AX5 InChIKey         InChI                1.02b ATPMWVFWJFZLJM-KGJHZMDYCW                                                                           
AX5 SMILES_CANONICAL CACTVS               3.341 Nc1cc(SCc2ccccc2)nc(N)n1                                                                            
AX5 SMILES           CACTVS               3.341 Nc1cc(SCc2ccccc2)nc(N)n1                                                                            
AX5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CSc2cc(nc(n2)N)N                                                                          
AX5 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CSc2cc(nc(n2)N)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 
AX5 "SYSTEMATIC NAME" ACDLabs              10.04 6-(benzylsulfanyl)pyrimidine-2,4-diamine 
AX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-benzylsulfanylpyrimidine-2,4-diamine   
# 
