data_BAU
# 
_chem_comp.id                                    BAU 
_chem_comp.name                                  "1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O4" 
_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                    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                        276.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAU 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1U1C 
_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 
BAU OAC  OAC  O 0 1 N N N 7.106  140.382 93.610 2.743  -2.805 1.599  OAC  BAU 1  
BAU CAJ  CAJ  C 0 1 N N N 6.073  139.979 92.793 2.895  -3.069 0.203  CAJ  BAU 2  
BAU CAK  CAK  C 0 1 N N N 5.658  140.698 91.571 2.434  -1.850 -0.599 CAK  BAU 3  
BAU OAO  OAO  O 0 1 N N N 5.924  141.993 91.369 3.299  -0.746 -0.327 OAO  BAU 4  
BAU CAM  CAM  C 0 1 N N N 6.444  142.059 90.137 2.894  0.319  -1.190 CAM  BAU 5  
BAU NAT  NAT  N 0 1 Y N N 7.730  141.837 89.763 1.691  0.956  -0.649 NAT  BAU 6  
BAU CAS  CAS  C 0 1 Y N N 8.109  140.851 88.761 1.789  1.763  0.423  CAS  BAU 7  
BAU OAB  OAB  O 0 1 N N N 7.301  140.081 88.212 2.877  1.959  0.928  OAB  BAU 8  
BAU NAN  NAN  N 0 1 Y N N 9.496  140.730 88.472 0.701  2.364  0.938  NAN  BAU 9  
BAU CAR  CAR  C 0 1 Y N N 10.482 141.520 89.128 -0.514 2.157  0.389  CAR  BAU 10 
BAU OAA  OAA  O 0 1 N N N 11.669 141.364 88.794 -1.500 2.697  0.858  OAA  BAU 11 
BAU CAI  CAI  C 0 1 Y N N 8.742  142.627 90.419 0.477  0.719  -1.235 CAI  BAU 12 
BAU CAQ  CAQ  C 0 1 Y N N 10.114 142.485 90.137 -0.632 1.306  -0.736 CAQ  BAU 13 
BAU CAL  CAL  C 0 1 N N N 11.186 143.260 90.993 -1.977 1.057  -1.367 CAL  BAU 14 
BAU CG   CG   C 0 1 Y N N 11.799 142.400 92.103 -2.677 -0.059 -0.635 CG   BAU 15 
BAU CD2  CD2  C 0 1 Y N N 11.017 142.005 93.262 -3.494 0.228  0.443  CD2  BAU 16 
BAU CE2  CE2  C 0 1 Y N N 11.601 141.167 94.285 -4.136 -0.795 1.115  CE2  BAU 17 
BAU CZ   CZ   C 0 1 Y N N 12.969 140.731 94.142 -3.962 -2.105 0.709  CZ   BAU 18 
BAU CE1  CE1  C 0 1 Y N N 13.739 141.130 92.989 -3.146 -2.392 -0.370 CE1  BAU 19 
BAU CD1  CD1  C 0 1 Y N N 13.166 141.957 91.975 -2.507 -1.368 -1.044 CD1  BAU 20 
BAU HAC  HAC  H 0 1 N N N 7.372  139.919 94.395 3.044  -3.596 2.067  HAC  BAU 21 
BAU HAJ1 1HAJ H 0 0 N N N 6.281  138.924 92.497 3.943  -3.273 -0.016 HAJ1 BAU 22 
BAU HAJ2 2HAJ H 0 0 N N N 5.167  139.876 93.436 2.291  -3.934 -0.071 HAJ2 BAU 23 
BAU HAK1 1HAK H 0 0 N N N 6.058  140.133 90.697 2.466  -2.082 -1.664 HAK1 BAU 24 
BAU HAK2 2HAK H 0 0 N N N 4.557  140.560 91.458 1.415  -1.592 -0.314 HAK2 BAU 25 
BAU HAM1 1HAM H 0 0 N N N 5.823  141.377 89.509 3.695  1.055  -1.259 HAM1 BAU 26 
BAU HAM2 2HAM H 0 0 N N N 6.187  143.074 89.753 2.680  -0.079 -2.182 HAM2 BAU 27 
BAU HAN  HAN  H 0 1 N N N 9.794  140.053 87.769 0.789  2.946  1.709  HAN  BAU 28 
BAU HAI  HAI  H 0 1 N N N 8.452  143.377 91.174 0.407  0.067  -2.093 HAI  BAU 29 
BAU HAL1 1HAL H 0 0 N N N 11.979 143.693 90.340 -2.579 1.964  -1.309 HAL1 BAU 30 
BAU HAL2 2HAL H 0 0 N N N 10.758 144.202 91.409 -1.842 0.777  -2.412 HAL2 BAU 31 
BAU HD2  HD2  H 0 1 N N N 9.972  142.343 93.366 -3.630 1.251  0.760  HD2  BAU 32 
BAU HE2  HE2  H 0 1 N N N 11.009 140.863 95.165 -4.774 -0.572 1.957  HE2  BAU 33 
BAU HZ   HZ   H 0 1 N N N 13.426 140.091 94.915 -4.463 -2.905 1.234  HZ   BAU 34 
BAU HE1  HE1  H 0 1 N N N 14.784 140.796 92.880 -3.009 -3.415 -0.687 HE1  BAU 35 
BAU HD1  HD1  H 0 1 N N N 13.772 142.250 91.102 -1.869 -1.592 -1.887 HD1  BAU 36 
# 
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 
BAU OAC CAJ  SING N N 1  
BAU OAC HAC  SING N N 2  
BAU CAJ CAK  SING N N 3  
BAU CAJ HAJ1 SING N N 4  
BAU CAJ HAJ2 SING N N 5  
BAU CAK OAO  SING N N 6  
BAU CAK HAK1 SING N N 7  
BAU CAK HAK2 SING N N 8  
BAU OAO CAM  SING N N 9  
BAU CAM NAT  SING N N 10 
BAU CAM HAM1 SING N N 11 
BAU CAM HAM2 SING N N 12 
BAU NAT CAS  SING Y N 13 
BAU NAT CAI  SING Y N 14 
BAU CAS OAB  DOUB N N 15 
BAU CAS NAN  SING Y N 16 
BAU NAN CAR  SING Y N 17 
BAU NAN HAN  SING N N 18 
BAU CAR OAA  DOUB N N 19 
BAU CAR CAQ  SING Y N 20 
BAU CAI CAQ  DOUB Y N 21 
BAU CAI HAI  SING N N 22 
BAU CAQ CAL  SING N N 23 
BAU CAL CG   SING N N 24 
BAU CAL HAL1 SING N N 25 
BAU CAL HAL2 SING N N 26 
BAU CG  CD2  DOUB Y N 27 
BAU CG  CD1  SING Y N 28 
BAU CD2 CE2  SING Y N 29 
BAU CD2 HD2  SING N N 30 
BAU CE2 CZ   DOUB Y N 31 
BAU CE2 HE2  SING N N 32 
BAU CZ  CE1  SING Y N 33 
BAU CZ  HZ   SING N N 34 
BAU CE1 CD1  DOUB Y N 35 
BAU CE1 HE1  SING N N 36 
BAU CD1 HD1  SING N N 37 
# 
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 
BAU SMILES           ACDLabs              10.04 "O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2"                                                                              
BAU SMILES_CANONICAL CACTVS               3.341 "OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O"                                                                                
BAU SMILES           CACTVS               3.341 "OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O"                                                                                
BAU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO"                                                                              
BAU SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO"                                                                              
BAU InChI            InChI                1.03  "InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)" 
BAU InChIKey         InChI                1.03  SPJAGILXQBHHSZ-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 
BAU "SYSTEMATIC NAME" ACDLabs              10.04 "5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione" 
BAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(2-hydroxyethoxymethyl)-5-(phenylmethyl)pyrimidine-2,4-dione"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BAU "Create component"  2004-08-09 RCSB 
BAU "Modify descriptor" 2011-06-04 RCSB 
# 
