data_URP
# 
_chem_comp.id                                    URP 
_chem_comp.name                                  N-(AMINOCARBONYL)-BETA-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-06 
_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                        132.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     URP 
_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        2FVM 
_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 
URP O2   O2   O 0 1 N N N 43.391 46.356 58.525 2.495  1.247  0.000  O2   URP 1  
URP C2   C2   C 0 1 N N N 42.527 47.177 58.308 2.455  0.032  0.000  C2   URP 2  
URP N3   N3   N 0 1 N N N 42.655 48.021 57.292 3.599  -0.681 0.000  N3   URP 3  
URP N1   N1   N 0 1 N N N 41.447 47.247 59.085 1.266  -0.603 0.000  N1   URP 4  
URP C6   C6   C 0 1 N N N 40.325 48.169 58.995 0.022  0.172  0.000  C6   URP 5  
URP C5   C5   C 0 1 N N N 40.787 49.342 59.857 -1.173 -0.783 0.000  C5   URP 6  
URP C4   C4   C 0 1 N N N 41.168 50.537 59.006 -2.453 0.014  0.000  C4   URP 7  
URP O42  O42  O 0 1 N N N 40.359 51.495 58.934 -3.637 -0.618 0.000  O42  URP 8  
URP O41  O41  O 0 1 N N N 42.277 50.549 58.422 -2.412 1.221  0.000  O41  URP 9  
URP HN31 1HN3 H 0 0 N N N 41.979 48.721 57.063 4.454  -0.224 0.000  HN31 URP 10 
URP HN32 2HN3 H 0 0 N N N 43.502 47.880 56.780 3.566  -1.650 0.004  HN32 URP 11 
URP HN1  HN1  H 0 1 N N N 41.402 46.578 59.827 1.233  -1.572 0.000  HN1  URP 12 
URP H61  1H6  H 0 1 N N N 39.374 47.730 59.332 -0.015 0.800  0.890  H61  URP 13 
URP H62  2H6  H 0 1 N N N 40.130 48.476 57.957 -0.015 0.800  -0.890 H62  URP 14 
URP H51  1H5  H 0 1 N N N 41.672 49.026 60.428 -1.137 -1.411 -0.890 H51  URP 15 
URP H52  2H5  H 0 1 N N N 39.967 49.632 60.530 -1.137 -1.411 0.890  H52  URP 16 
URP H42  H42  H 0 1 N N N 40.727 52.181 58.389 -4.458 -0.107 0.000  H42  URP 17 
# 
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 
URP O2  C2   DOUB N N 1  
URP C2  N3   SING N N 2  
URP C2  N1   SING N N 3  
URP N3  HN31 SING N N 4  
URP N3  HN32 SING N N 5  
URP N1  C6   SING N N 6  
URP N1  HN1  SING N N 7  
URP C6  C5   SING N N 8  
URP C6  H61  SING N N 9  
URP C6  H62  SING N N 10 
URP C5  C4   SING N N 11 
URP C5  H51  SING N N 12 
URP C5  H52  SING N N 13 
URP C4  O42  SING N N 14 
URP C4  O41  DOUB N N 15 
URP O42 H42  SING N N 16 
# 
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 
URP SMILES           ACDLabs              10.04 O=C(O)CCNC(=O)N                                                          
URP InChI            InChI                1.02b InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2 
URP InChIKey         InChI                1.02b JSJWCHRYRHKBBW-LWCJSJAMCM                                                
URP SMILES_CANONICAL CACTVS               3.341 NC(=O)NCCC(O)=O                                                          
URP SMILES           CACTVS               3.341 NC(=O)NCCC(O)=O                                                          
URP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CNC(=O)N)C(=O)O                                                        
URP SMILES           "OpenEye OEToolkits" 1.5.0 C(CNC(=O)N)C(=O)O                                                        
# 
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 
URP "SYSTEMATIC NAME" ACDLabs              10.04 N-carbamoyl-beta-alanine               
URP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(aminocarbonylamino)propanoic acid" 
# 
