data_MO8
# 
_chem_comp.id                                    MO8 
_chem_comp.name                                  "4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-13 
_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                        181.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO8 
_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        3FT5 
_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 
MO8 N11  N11  N 0 1 N N N 29.069 11.469 23.736 3.578  -1.160 -0.111 N11  MO8 1  
MO8 C9   C9   C 0 1 Y N N 30.137 10.879 24.318 2.323  -0.579 -0.050 C9   MO8 2  
MO8 N8   N8   N 0 1 Y N N 29.922 10.188 25.446 2.219  0.742  -0.013 N8   MO8 3  
MO8 C7   C7   C 0 1 Y N N 30.893 9.542  26.113 1.031  1.307  0.054  C7   MO8 4  
MO8 C12  C12  C 0 1 N N N 30.572 8.768  27.370 0.916  2.809  0.103  C12  MO8 5  
MO8 C2   C2   C 0 1 Y N N 32.257 9.640  25.574 -0.123 0.519  0.078  C2   MO8 6  
MO8 N10  N10  N 0 1 Y N N 31.364 10.991 23.748 1.254  -1.349 -0.036 N10  MO8 7  
MO8 C3   C3   C 0 1 Y N N 32.445 10.413 24.342 0.015  -0.843 0.023  C3   MO8 8  
MO8 C4   C4   C 0 1 N N N 33.815 10.585 23.726 -1.089 -1.858 -0.017 C4   MO8 9  
MO8 C5   C5   C 0 1 N N N 34.567 9.284  23.528 -2.410 -1.335 0.531  C5   MO8 10 
MO8 S6   S6   S 0 1 N N N 34.201 8.165  24.826 -2.801 0.214  -0.340 S6   MO8 11 
MO8 C1   C1   C 0 1 N N N 33.429 8.957  26.213 -1.426 1.268  0.178  C1   MO8 12 
MO8 HN11 HN11 H 0 0 N N N 28.354 11.615 24.420 4.371  -0.602 -0.125 HN11 MO8 13 
MO8 HN1A HN1A H 0 0 N N N 29.344 12.349 23.349 3.665  -2.126 -0.134 HN1A MO8 14 
MO8 H12  H12  H 0 1 N N N 30.494 7.697  27.132 0.845  3.202  -0.911 H12  MO8 15 
MO8 H12A H12A H 0 0 N N N 31.372 8.922  28.109 0.023  3.087  0.663  H12A MO8 16 
MO8 H12B H12B H 0 0 N N N 29.616 9.122  27.784 1.796  3.225  0.593  H12B MO8 17 
MO8 H4   H4   H 0 1 N N N 33.688 11.058 22.741 -1.239 -2.172 -1.050 H4   MO8 18 
MO8 H4A  H4A  H 0 1 N N N 34.407 11.196 24.423 -0.788 -2.725 0.571  H4A  MO8 19 
MO8 H5   H5   H 0 1 N N N 34.267 8.836  22.569 -3.198 -2.067 0.354  H5   MO8 20 
MO8 H5A  H5A  H 0 1 N N N 35.647 9.491  23.528 -2.316 -1.144 1.600  H5A  MO8 21 
MO8 H1   H1   H 0 1 N N N 34.103 9.672  26.707 -1.585 1.579  1.211  H1   MO8 22 
MO8 H1A  H1A  H 0 1 N N N 33.147 8.260  27.016 -1.383 2.152  -0.460 H1A  MO8 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 
MO8 N11 C9   SING N N 1  
MO8 N11 HN11 SING N N 2  
MO8 N11 HN1A SING N N 3  
MO8 N10 C9   DOUB Y N 4  
MO8 C9  N8   SING Y N 5  
MO8 N8  C7   DOUB Y N 6  
MO8 C2  C7   SING Y N 7  
MO8 C7  C12  SING N N 8  
MO8 C12 H12  SING N N 9  
MO8 C12 H12A SING N N 10 
MO8 C12 H12B SING N N 11 
MO8 C3  C2   DOUB Y N 12 
MO8 C2  C1   SING N N 13 
MO8 N10 C3   SING Y N 14 
MO8 C4  C3   SING N N 15 
MO8 C5  C4   SING N N 16 
MO8 C4  H4   SING N N 17 
MO8 C4  H4A  SING N N 18 
MO8 C5  S6   SING N N 19 
MO8 C5  H5   SING N N 20 
MO8 C5  H5A  SING N N 21 
MO8 S6  C1   SING N N 22 
MO8 C1  H1   SING N N 23 
MO8 C1  H1A  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 
MO8 SMILES           ACDLabs              10.04 "n1c(c2c(nc1N)CCSC2)C"                                                      
MO8 SMILES_CANONICAL CACTVS               3.341 "Cc1nc(N)nc2CCSCc12"                                                        
MO8 SMILES           CACTVS               3.341 "Cc1nc(N)nc2CCSCc12"                                                        
MO8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(nc(n1)N)CCSC2"                                                      
MO8 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c2c(nc(n1)N)CCSC2"                                                      
MO8 InChI            InChI                1.03  "InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)" 
MO8 InChIKey         InChI                1.03  ONZWAEXRMZGFAN-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 
MO8 "SYSTEMATIC NAME" ACDLabs              10.04 "4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine" 
MO8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methyl-7,8-dihydro-5H-thiopyrano[3,4-e]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 
MO8 "Create component"     2009-01-13 RCSB 
MO8 "Modify aromatic_flag" 2011-06-04 RCSB 
MO8 "Modify descriptor"    2011-06-04 RCSB 
# 
