data_DRL
# 
_chem_comp.id                                    DRL 
_chem_comp.name                                  "2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-31 
_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                        182.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DRL 
_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        3C4H 
_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 
DRL C1A  C1A  C 0 1 N N N 18.857 -4.579  12.977 3.673  1.244  0.108  C1A  DRL 1  
DRL C1I  C1I  C 0 1 N N N 17.911 -5.595  12.324 2.317  0.588  0.051  C1I  DRL 2  
DRL N1G  N1G  N 0 1 N N N 18.325 -6.828  12.019 1.250  1.327  0.038  N1G  DRL 3  
DRL C1J  C1J  C 0 1 N N N 17.534 -7.752  11.442 -0.002 0.816  -0.016 C1J  DRL 4  
DRL C1D  C1D  C 0 1 N N N 18.241 -9.100  11.224 -1.098 1.841  0.031  C1D  DRL 5  
DRL C1C  C1C  C 0 1 N N N 17.268 -10.261 10.991 -2.424 1.338  -0.522 C1C  DRL 6  
DRL S1H  S1H  S 0 1 N N N 16.137 -9.817  9.640  -2.828 -0.217 0.335  S1H  DRL 7  
DRL C1E  C1E  C 0 1 N N N 15.241 -8.456  10.485 -1.451 -1.269 -0.199 C1E  DRL 8  
DRL C1K  C1K  C 0 1 N N N 16.198 -7.447  11.136 -0.147 -0.522 -0.084 C1K  DRL 9  
DRL C1L  C1L  C 0 1 N N N 15.759 -6.158  11.446 1.020  -1.335 -0.052 C1L  DRL 10 
DRL O1B  O1B  O 0 1 N N N 14.607 -5.798  11.211 0.921  -2.550 -0.085 O1B  DRL 11 
DRL N1F  N1F  N 0 1 N N N 16.604 -5.245  12.051 2.232  -0.757 0.009  N1F  DRL 12 
DRL H1A  H1A  H 0 1 N N N 19.083 -4.896  14.006 3.551  2.327  0.132  H1A  DRL 13 
DRL H1AA H1AA H 0 0 N N N 19.790 -4.522  12.397 4.197  0.917  1.006  H1AA DRL 14 
DRL H1AB H1AB H 0 0 N N N 18.376 -3.590  12.996 4.250  0.962  -0.773 H1AB DRL 15 
DRL H1D  H1D  H 0 1 N N N 18.888 -9.010  10.339 -1.245 2.148  1.066  H1D  DRL 16 
DRL H1DA H1DA H 0 0 N N N 18.809 -9.325  12.139 -0.786 2.711  -0.547 H1DA DRL 17 
DRL H1C  H1C  H 0 1 N N N 17.830 -11.167 10.721 -3.205 2.076  -0.337 H1C  DRL 18 
DRL H1CA H1CA H 0 0 N N N 16.694 -10.456 11.909 -2.332 1.156  -1.593 H1CA DRL 19 
DRL H1E  H1E  H 0 1 N N N 14.627 -7.927  9.742  -1.412 -2.159 0.428  H1E  DRL 20 
DRL H1EA H1EA H 0 0 N N N 14.624 -8.899  11.280 -1.606 -1.567 -1.236 H1EA DRL 21 
DRL HN1F HN1F H 0 0 N N N 16.269 -4.334  12.290 3.035  -1.301 0.025  HN1F DRL 22 
# 
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 
DRL C1A C1I  SING N N 1  
DRL C1I N1G  DOUB N N 2  
DRL C1I N1F  SING N N 3  
DRL N1G C1J  SING N N 4  
DRL C1J C1D  SING N N 5  
DRL C1J C1K  DOUB N N 6  
DRL C1D C1C  SING N N 7  
DRL C1C S1H  SING N N 8  
DRL S1H C1E  SING N N 9  
DRL C1E C1K  SING N N 10 
DRL C1K C1L  SING N N 11 
DRL C1L O1B  DOUB N N 12 
DRL C1L N1F  SING N N 13 
DRL C1A H1A  SING N N 14 
DRL C1A H1AA SING N N 15 
DRL C1A H1AB SING N N 16 
DRL C1D H1D  SING N N 17 
DRL C1D H1DA SING N N 18 
DRL C1C H1C  SING N N 19 
DRL C1C H1CA SING N N 20 
DRL C1E H1E  SING N N 21 
DRL C1E H1EA SING N N 22 
DRL N1F HN1F SING N N 23 
# 
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 
DRL SMILES           ACDLabs              10.04 "O=C1C2=C(N=C(N1)C)CCSC2"                                                   
DRL SMILES_CANONICAL CACTVS               3.341 "CC1=NC2=C(CSCC2)C(=O)N1"                                                   
DRL SMILES           CACTVS               3.341 "CC1=NC2=C(CSCC2)C(=O)N1"                                                   
DRL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(CSCC2)C(=O)N1"                                                   
DRL SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(CSCC2)C(=O)N1"                                                   
DRL InChI            InChI                1.03  "InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)" 
DRL InChIKey         InChI                1.03  HRYKZAKEAVZGJD-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 
DRL "SYSTEMATIC NAME" ACDLabs              10.04 "2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one" 
DRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methyl-3,5,7,8-tetrahydrothiopyrano[3,4-e]pyrimidin-4-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DRL "Create component"  2008-01-31 RCSB 
DRL "Modify descriptor" 2011-06-04 RCSB 
# 
