data_182
# 
_chem_comp.id                                    182 
_chem_comp.name                                  1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H)-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N2 O4 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        341.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     182 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
182 OAC  OAC  O  0 1 N N N 7.058  160.544 11.081 ? ? ? OAC  182 1  
182 CAJ  CAJ  C  0 1 N N N 5.901  161.249 10.614 ? ? ? CAJ  182 2  
182 CAK  CAK  C  0 1 N N N 5.827  162.626 11.321 ? ? ? CAK  182 3  
182 OAN  OAN  O  0 1 N N N 5.971  162.403 12.735 ? ? ? OAN  182 4  
182 CAL  CAL  C  0 1 N N N 6.452  163.582 13.402 ? ? ? CAL  182 5  
182 NAT  NAT  N  0 1 Y N N 7.791  163.996 13.247 ? ? ? NAT  182 6  
182 CAS  CAS  C  0 1 Y N N 8.165  165.161 12.488 ? ? ? CAS  182 7  
182 OAB  OAB  O  0 1 N N N 7.343  165.843 11.857 ? ? ? OAB  182 8  
182 NAM  NAM  N  0 1 Y N N 9.537  165.509 12.387 ? ? ? NAM  182 9  
182 CAR  CAR  C  0 1 Y N N 10.525 164.715 13.019 ? ? ? CAR  182 10 
182 OAA  OAA  O  0 1 N N N 11.702 165.067 12.931 ? ? ? OAA  182 11 
182 CAI  CAI  C  0 1 Y N N 8.805  163.212 13.869 ? ? ? CAI  182 12 
182 CAQ  CAQ  C  0 1 Y N N 10.170 163.552 13.763 ? ? ? CAQ  182 13 
182 SE   SE   SE 0 0 N N N 11.353 162.508 14.555 ? ? ? SE   182 14 
182 CAP  CAP  C  0 1 Y N N 11.906 161.456 13.252 ? ? ? CAP  182 15 
182 CAH  CAH  C  0 1 Y N N 13.221 161.563 12.672 ? ? ? CAH  182 16 
182 CAF  CAF  C  0 1 Y N N 13.634 160.664 11.614 ? ? ? CAF  182 17 
182 CAD  CAD  C  0 1 Y N N 12.707 159.657 11.148 ? ? ? CAD  182 18 
182 CAE  CAE  C  0 1 Y N N 11.390 159.529 11.708 ? ? ? CAE  182 19 
182 CAG  CAG  C  0 1 Y N N 10.992 160.439 12.768 ? ? ? CAG  182 20 
182 HAC  HAC  H  0 1 N N N 7.103  159.699 10.647 ? ? ? HAC  182 21 
182 HAJ1 1HAJ H  0 0 N N N 5.880  161.341 9.503  ? ? ? HAJ1 182 22 
182 HAJ2 2HAJ H  0 0 N N N 4.964  160.657 10.739 ? ? ? HAJ2 182 23 
182 HAK1 1HAK H  0 0 N N N 6.566  163.358 10.921 ? ? ? HAK1 182 24 
182 HAK2 2HAK H  0 0 N N N 4.902  163.194 11.064 ? ? ? HAK2 182 25 
182 HAL1 1HAL H  0 0 N N N 5.788  164.434 13.126 ? ? ? HAL1 182 26 
182 HAL2 2HAL H  0 0 N N N 6.242  163.476 14.492 ? ? ? HAL2 182 27 
182 HAM  HAM  H  0 1 N N N 9.814  166.335 11.856 ? ? ? HAM  182 28 
182 HAI  HAI  H  0 1 N N N 8.525  162.316 14.449 ? ? ? HAI  182 29 
182 HAH  HAH  H  0 1 N N N 13.915 162.337 13.039 ? ? ? HAH  182 30 
182 HAF  HAF  H  0 1 N N N 14.640 160.745 11.169 ? ? ? HAF  182 31 
182 HAD  HAD  H  0 1 N N N 13.012 158.967 10.343 ? ? ? HAD  182 32 
182 HAE  HAE  H  0 1 N N N 10.702 158.752 11.333 ? ? ? HAE  182 33 
182 HAG  HAG  H  0 1 N N N 9.984  160.356 13.210 ? ? ? HAG  182 34 
# 
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 
182 OAC CAJ  SING N N 1  
182 OAC HAC  SING N N 2  
182 CAJ CAK  SING N N 3  
182 CAJ HAJ1 SING N N 4  
182 CAJ HAJ2 SING N N 5  
182 CAK OAN  SING N N 6  
182 CAK HAK1 SING N N 7  
182 CAK HAK2 SING N N 8  
182 OAN CAL  SING N N 9  
182 CAL NAT  SING N N 10 
182 CAL HAL1 SING N N 11 
182 CAL HAL2 SING N N 12 
182 NAT CAS  SING Y N 13 
182 NAT CAI  SING Y N 14 
182 CAS OAB  DOUB N N 15 
182 CAS NAM  SING Y N 16 
182 NAM CAR  SING Y N 17 
182 NAM HAM  SING N N 18 
182 CAR OAA  DOUB N N 19 
182 CAR CAQ  SING Y N 20 
182 CAI CAQ  DOUB Y N 21 
182 CAI HAI  SING N N 22 
182 CAQ SE   SING N N 23 
182 SE  CAP  SING N N 24 
182 CAP CAH  DOUB Y N 25 
182 CAP CAG  SING Y N 26 
182 CAH CAF  SING Y N 27 
182 CAH HAH  SING N N 28 
182 CAF CAD  DOUB Y N 29 
182 CAF HAF  SING N N 30 
182 CAD CAE  SING Y N 31 
182 CAD HAD  SING N N 32 
182 CAE CAG  DOUB Y N 33 
182 CAE HAE  SING N N 34 
182 CAG HAG  SING N N 35 
# 
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 
182 SMILES           ACDLabs              10.04 O=C2C([Se]c1ccccc1)=CN(C(=O)N2)COCCO                                                                                  
182 InChI            InChI                1.02b InChI=1/C13H14N2O4Se/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)/f/h14H 
182 InChIKey         InChI                1.02b KFSPSGWABMNFIY-YHMJCDSICF                                                                                             
182 SMILES_CANONICAL CACTVS               3.341 OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O                                                                                    
182 SMILES           CACTVS               3.341 OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O                                                                                    
182 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[Se]C2=CN(C(=O)NC2=O)COCCO                                                                                  
182 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[Se]C2=CN(C(=O)NC2=O)COCCO                                                                                  
# 
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 
182 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(2-hydroxyethoxy)methyl]-5-(phenylselanyl)pyrimidine-2,4(1H,3H)-dione 
182 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(2-hydroxyethoxymethyl)-5-phenylselanyl-pyrimidine-2,4-dione           
# 
