data_L22
# 
_chem_comp.id                                    L22 
_chem_comp.name                                  "4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C7 H7 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        193.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L22 
_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        2W70 
_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 
L22 N13  N13  N 0 1 N N N 7.515 -24.101 22.332 3.892  -1.373 0.002  N13  L22 1  
L22 C10  C10  C 0 1 Y N N 6.408 -23.675 22.971 2.797  -0.525 0.001  C10  L22 2  
L22 S9   S9   S 0 1 Y N N 6.104 -22.004 23.308 2.874  1.234  -0.000 S9   L22 3  
L22 C5   C5   C 0 1 Y N N 4.602 -22.408 24.068 1.114  1.315  -0.001 C5   L22 4  
L22 N6   N6   N 0 1 Y N N 5.419 -24.486 23.414 1.557  -0.904 -0.005 N6   L22 5  
L22 C2   C2   C 0 1 Y N N 4.416 -23.786 24.022 0.634  0.058  -0.000 C2   L22 6  
L22 C1   C1   C 0 1 Y N N 3.226 -24.473 24.592 -0.817 -0.236 -0.000 C1   L22 7  
L22 C4   C4   C 0 1 Y N N 2.248 -23.772 25.296 -1.274 -1.559 0.000  C4   L22 8  
L22 C8   C8   C 0 1 Y N N 1.166 -24.471 25.804 -2.637 -1.784 0.000  C8   L22 9  
L22 N11  N11  N 0 1 Y N N 1.085 -25.792 25.629 -3.466 -0.750 -0.000 N11  L22 10 
L22 C7   C7   C 0 1 Y N N 2.043 -26.463 24.950 -3.006 0.493  -0.001 C7   L22 11 
L22 N3   N3   N 0 1 Y N N 3.108 -25.808 24.432 -1.708 0.754  0.004  N3   L22 12 
L22 N12  N12  N 0 1 N N N 1.939 -27.792 24.789 -3.906 1.545  -0.001 N12  L22 13 
L22 H131 H131 H 0 0 N N N 7.318 -24.207 21.357 4.790  -1.007 0.002  H131 L22 14 
L22 H132 H132 H 0 0 N N N 8.248 -23.432 22.453 3.761  -2.335 0.006  H132 L22 15 
L22 H5   H5   H 0 1 N N N 3.916 -21.700 24.509 0.523  2.219  -0.001 H5   L22 16 
L22 H4   H4   H 0 1 N N N 2.333 -22.705 25.442 -0.578 -2.384 0.000  H4   L22 17 
L22 H8   H8   H 0 1 N N N 0.389 -23.948 26.341 -3.024 -2.792 0.001  H8   L22 18 
L22 H121 H121 H 0 0 N N N 1.913 -28.009 23.813 -4.859 1.367  -0.001 H121 L22 19 
L22 H122 H122 H 0 0 N N N 2.727 -28.241 25.209 -3.583 2.459  -0.001 H122 L22 20 
# 
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 
L22 N13 C10  SING N N 1  
L22 C10 S9   SING Y N 2  
L22 C10 N6   DOUB Y N 3  
L22 S9  C5   SING Y N 4  
L22 C5  C2   DOUB Y N 5  
L22 N6  C2   SING Y N 6  
L22 C2  C1   SING Y N 7  
L22 C1  C4   SING Y N 8  
L22 C1  N3   DOUB Y N 9  
L22 C4  C8   DOUB Y N 10 
L22 C8  N11  SING Y N 11 
L22 N11 C7   DOUB Y N 12 
L22 C7  N3   SING Y N 13 
L22 C7  N12  SING N N 14 
L22 N13 H131 SING N N 15 
L22 N13 H132 SING N N 16 
L22 C5  H5   SING N N 17 
L22 C4  H4   SING N N 18 
L22 C8  H8   SING N N 19 
L22 N12 H121 SING N N 20 
L22 N12 H122 SING N N 21 
# 
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 
L22 SMILES           ACDLabs              10.04 "n1c(nccc1c2nc(sc2)N)N"                                                           
L22 SMILES_CANONICAL CACTVS               3.352 "Nc1scc(n1)c2ccnc(N)n2"                                                           
L22 SMILES           CACTVS               3.352 "Nc1scc(n1)c2ccnc(N)n2"                                                           
L22 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cnc(nc1c2csc(n2)N)N"                                                           
L22 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cnc(nc1c2csc(n2)N)N"                                                           
L22 InChI            InChI                1.03  "InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)" 
L22 InChIKey         InChI                1.03  FHERIFNAOMUFRM-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 
L22 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine" 
L22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L22 "Create component"     2008-12-19 EBI  
L22 "Modify aromatic_flag" 2011-06-04 RCSB 
L22 "Modify descriptor"    2011-06-04 RCSB 
# 
