data_UBA
# 
_chem_comp.id                                    UBA 
_chem_comp.name                                  "(S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-06 
_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                        353.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UBA 
_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        2F34 
_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 
UBA OXT  OXT  O 0 1 N N N -53.029 -10.469 18.577 5.696  -1.582 0.386  OXT  UBA 1  
UBA C    C    C 0 1 N N N -53.659 -9.663  17.825 4.627  -1.898 -0.080 C    UBA 2  
UBA O    O    O 0 1 N N N -54.584 -10.078 17.081 4.528  -2.990 -0.854 O    UBA 3  
UBA CA   CA   C 0 1 N N S -53.281 -8.222  17.865 3.404  -1.065 0.207  CA   UBA 4  
UBA N    N    N 0 1 N N N -52.204 -8.053  18.830 3.638  -0.250 1.407  N    UBA 5  
UBA CB   CB   C 0 1 N N N -52.889 -7.793  16.427 3.120  -0.148 -0.984 CB   UBA 6  
UBA N4   N4   N 0 1 Y N N -52.318 -6.463  16.547 2.005  0.745  -0.658 N4   UBA 7  
UBA C5   C5   C 0 1 Y N N -53.246 -5.412  16.697 0.744  0.365  -0.934 C5   UBA 8  
UBA O8   O8   O 0 1 N N N -54.450 -5.681  16.690 0.544  -0.717 -1.452 O8   UBA 9  
UBA N6   N6   N 0 1 Y N N -52.779 -4.118  16.855 -0.298 1.165  -0.645 N6   UBA 10 
UBA C1   C1   C 0 1 Y N N -51.423 -3.843  16.836 -0.094 2.366  -0.066 C1   UBA 11 
UBA O7   O7   O 0 1 N N N -51.049 -2.687  16.990 -1.037 3.091  0.195  O7   UBA 12 
UBA C2   C2   C 0 1 Y N N -50.458 -4.947  16.675 1.228  2.780  0.225  C2   UBA 13 
UBA C6   C6   C 0 1 N N N -48.969 -4.636  16.653 1.485  4.119  0.867  C6   UBA 14 
UBA C3   C3   C 0 1 Y N N -50.993 -6.224  16.521 2.256  1.957  -0.075 C3   UBA 15 
UBA C17  C17  C 0 1 N N N -53.662 -2.996  17.084 -1.662 0.728  -0.955 C17  UBA 16 
UBA C18  C18  C 0 1 Y N N -54.387 -2.642  15.850 -2.198 -0.094 0.189  C18  UBA 17 
UBA C23  C23  C 0 1 Y N N -54.080 -2.938  14.514 -1.492 -0.243 1.356  C23  UBA 18 
UBA C22  C22  C 0 1 Y N N -54.972 -2.430  13.561 -2.019 -0.995 2.359  C22  UBA 19 
UBA S20  S20  S 0 1 Y N N -56.224 -1.552  14.406 -3.533 -1.525 1.703  S20  UBA 20 
UBA C19  C19  C 0 1 Y N N -55.602 -1.836  15.982 -3.429 -0.728 0.110  C19  UBA 21 
UBA C10  C10  C 0 1 N N N -56.245 -1.329  17.214 -4.390 -0.744 -0.994 C10  UBA 22 
UBA O2   O2   O 0 1 N N N -55.585 -1.149  18.271 -5.588 -1.345 -0.838 O2   UBA 23 
UBA O1   O1   O 0 1 N N N -57.454 -1.059  17.088 -4.108 -0.216 -2.053 O1   UBA 24 
UBA HO   HO   H 0 1 N N N -54.688 -11.015 17.198 5.312  -3.525 -1.039 HO   UBA 25 
UBA HA   HA   H 0 1 N N N -54.110 -7.577  18.192 2.549  -1.720 0.374  HA   UBA 26 
UBA HN1  1HN  H 0 1 N N N -52.343 -7.203  19.339 3.922  -0.885 2.138  HN1  UBA 27 
UBA HN2  2HN  H 0 1 N N N -51.328 -8.014  18.349 4.434  0.337  1.208  HN2  UBA 28 
UBA HB1  1HB  H 0 1 N N N -53.761 -7.796  15.756 2.859  -0.752 -1.853 HB1  UBA 29 
UBA HB2  2HB  H 0 1 N N N -52.155 -8.493  16.000 4.007  0.445  -1.206 HB2  UBA 30 
UBA H61  1H6  H 0 1 N N N -48.419 -5.440  17.163 1.621  4.873  0.093  H61  UBA 31 
UBA H62  2H6  H 0 1 N N N -48.786 -3.682  17.169 0.635  4.390  1.494  H62  UBA 32 
UBA H63  3H6  H 0 1 N N N -48.625 -4.561  15.611 2.384  4.061  1.481  H63  UBA 33 
UBA H3   H3   H 0 1 N N N -50.319 -7.055  16.375 3.271  2.254  0.143  H3   UBA 34 
UBA H171 1H17 H 0 0 N N N -53.061 -2.131  17.402 -2.298 1.600  -1.105 H171 UBA 35 
UBA H172 2H17 H 0 0 N N N -54.390 -3.265  17.863 -1.652 0.124  -1.863 H172 UBA 36 
UBA H23  H23  H 0 1 N N N -53.213 -3.519  14.238 -0.529 0.230  1.476  H23  UBA 37 
UBA H22  H22  H 0 1 N N N -54.899 -2.559  12.491 -1.596 -1.210 3.329  H22  UBA 38 
UBA HO2  HO2  H 0 1 N N N -56.151 -0.782  18.940 -6.222 -1.355 -1.568 HO2  UBA 39 
# 
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 
UBA OXT C    DOUB N N 1  
UBA C   O    SING N N 2  
UBA C   CA   SING N N 3  
UBA O   HO   SING N N 4  
UBA CA  N    SING N N 5  
UBA CA  CB   SING N N 6  
UBA CA  HA   SING N N 7  
UBA N   HN1  SING N N 8  
UBA N   HN2  SING N N 9  
UBA CB  N4   SING N N 10 
UBA CB  HB1  SING N N 11 
UBA CB  HB2  SING N N 12 
UBA N4  C5   SING Y N 13 
UBA N4  C3   SING Y N 14 
UBA C5  O8   DOUB N N 15 
UBA C5  N6   SING Y N 16 
UBA N6  C1   SING Y N 17 
UBA N6  C17  SING N N 18 
UBA C1  O7   DOUB N N 19 
UBA C1  C2   SING Y N 20 
UBA C2  C6   SING N N 21 
UBA C2  C3   DOUB Y N 22 
UBA C6  H61  SING N N 23 
UBA C6  H62  SING N N 24 
UBA C6  H63  SING N N 25 
UBA C3  H3   SING N N 26 
UBA C17 C18  SING N N 27 
UBA C17 H171 SING N N 28 
UBA C17 H172 SING N N 29 
UBA C18 C23  SING Y N 30 
UBA C18 C19  DOUB Y N 31 
UBA C23 C22  DOUB Y N 32 
UBA C23 H23  SING N N 33 
UBA C22 S20  SING Y N 34 
UBA C22 H22  SING N N 35 
UBA S20 C19  SING Y N 36 
UBA C19 C10  SING N N 37 
UBA C10 O2   SING N N 38 
UBA C10 O1   DOUB N N 39 
UBA O2  HO2  SING N N 40 
# 
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 
UBA SMILES           ACDLabs              10.04 "O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(scc2)C(=O)O"                                                                                          
UBA SMILES_CANONICAL CACTVS               3.341 "CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O"                                                                                          
UBA SMILES           CACTVS               3.341 "CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O"                                                                                           
UBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H](C(=O)O)N"                                                                                         
UBA SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N"                                                                                              
UBA InChI            InChI                1.03  "InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1" 
UBA InChIKey         InChI                1.03  ZTAZUCRXCRXNSU-VIFPVBQESA-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 
UBA "SYSTEMATIC NAME" ACDLabs              10.04 "3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid" 
UBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]thiophene-2-carboxylic acid"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UBA "Create component"  2005-12-06 RCSB 
UBA "Modify descriptor" 2011-06-04 RCSB 
# 
