data_H33
# 
_chem_comp.id                                    H33 
_chem_comp.name                                  8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        214.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H33 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
H33 N1   N1   N  0 1 N N N 38.074 20.531 22.212 1.561  3.456  -1.328 N1   H33 1  
H33 C2   C2   C  0 1 N N N 38.080 20.395 23.611 2.958  3.583  -1.552 C2   H33 2  
H33 C3   C3   C  0 1 N N N 38.316 21.533 24.423 3.648  2.371  -1.250 C3   H33 3  
H33 C4   C4   C  0 1 N N N 38.541 22.785 23.848 3.048  1.227  -0.802 C4   H33 4  
H33 N5   N5   N  0 1 N N N 38.516 22.947 22.445 1.677  1.150  -0.597 N5   H33 5  
H33 C6   C6   C  0 1 N N N 38.290 21.814 21.619 0.867  2.283  -0.857 C6   H33 6  
H33 N7   N7   N  0 1 N N N 38.375 21.718 25.760 4.977  2.068  -1.327 N7   H33 7  
H33 C8   C8   C  0 1 N N N 38.634 23.018 25.992 5.114  0.765  -0.923 C8   H33 8  
H33 N9   N9   N  0 1 N N N 38.721 23.669 24.845 3.957  0.224  -0.597 N9   H33 9  
H33 C11  C11  C  0 1 N N N 38.742 24.283 21.825 1.075  -0.088 -0.117 C11  H33 10 
H33 C15  C15  C  0 1 N N N 37.833 19.322 21.380 0.726  4.622  -1.596 C15  H33 11 
H33 O19  O19  O  0 1 N N N 38.279 21.929 20.393 -0.358 2.274  -0.692 O19  H33 12 
H33 O20  O20  O  0 1 N N N 37.880 19.261 24.068 3.522  4.597  -1.954 O20  H33 13 
H33 CL   CL   CL 0 0 N N N 38.808 23.699 27.356 6.649  0.052  -0.894 CL   H33 14 
H33 H151 1H15 H  0 0 N N N 37.773 19.611 20.320 -0.225 4.532  -1.064 H151 H33 15 
H33 H152 2H15 H  0 0 N N N 38.660 18.610 21.520 0.523  4.703  -2.667 H152 H33 16 
H33 H153 3H15 H  0 0 N N N 36.887 18.850 21.685 1.230  5.533  -1.264 H153 H33 17 
H33 H7   H7   H  0 1 N N N 38.248 21.012 26.456 5.723  2.684  -1.623 H7   H33 18 
H33 H111 1H11 H  0 0 N N N 39.685 24.270 21.259 0.240  0.135  0.553  H111 H33 19 
H33 H112 2H11 H  0 0 N N N 37.910 24.517 21.145 1.814  -0.682 0.428  H112 H33 20 
H33 H113 3H11 H  0 0 N N N 38.798 25.049 22.613 0.703  -0.678 -0.959 H113 H33 21 
# 
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 
H33 C11 H113 SING N N 1  
H33 N1  C2   SING N N 2  
H33 C2  C3   SING N N 3  
H33 C3  C4   DOUB N N 4  
H33 C4  N5   SING N N 5  
H33 N1  C6   SING N N 6  
H33 N5  C6   SING N N 7  
H33 C3  N7   SING N N 8  
H33 N7  C8   SING N N 9  
H33 C4  N9   SING N N 10 
H33 C8  N9   DOUB N N 11 
H33 N5  C11  SING N N 12 
H33 N1  C15  SING N N 13 
H33 C6  O19  DOUB N N 14 
H33 C2  O20  DOUB N N 15 
H33 C8  CL   SING N N 16 
H33 C15 H151 SING N N 17 
H33 C15 H152 SING N N 18 
H33 C15 H153 SING N N 19 
H33 N7  H7   SING N N 20 
H33 C11 H111 SING N N 21 
H33 C11 H112 SING N N 22 
# 
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 
H33 SMILES           ACDLabs              10.04 O=C2N(c1nc(Cl)nc1C(=O)N2C)C                                                     
H33 InChI            InChI                1.02b InChI=1/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)/f/h9H 
H33 InChIKey         InChI                1.02b RYIGNEOBDRVTHA-BGGKNDAXCZ                                                       
H33 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O                                                  
H33 SMILES           CACTVS               3.341 CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O                                                  
H33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C                                                
H33 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C                                                
# 
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 
H33 "SYSTEMATIC NAME" ACDLabs              10.04 8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 
H33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-chloro-1,3-dimethyl-7H-purine-2,6-dione             
# 
