data_URO
# 
_chem_comp.id                                    URO 
_chem_comp.name                                  "(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-05 
_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                        138.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     URO 
_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        ? 
_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 
URO OAA OAA O 0 1 N N N 8.738  11.468 -16.917 1.147  -0.001 2.900  OAA URO 1  
URO CAI CAI C 0 1 N N N 8.697  10.535 -17.717 -0.024 0.000  2.572  CAI URO 2  
URO OAB OAB O 0 1 N N N 7.549  10.136 -17.953 -0.989 0.000  3.516  OAB URO 3  
URO CAC CAC C 0 1 N N N 9.885  10.062 -18.271 -0.375 0.000  1.201  CAC URO 4  
URO CAD CAD C 0 1 N N N 10.138 9.143  -19.218 0.591  0.000  0.255  CAD URO 5  
URO CAJ CAJ C 0 1 Y N N 11.086 8.705  -20.111 0.227  0.000  -1.165 CAJ URO 6  
URO CAF CAF C 0 1 Y N N 10.780 8.094  -21.251 1.094  0.000  -2.223 CAF URO 7  
URO NAH NAH N 0 1 Y N N 11.863 7.459  -21.697 0.336  0.000  -3.352 NAH URO 8  
URO CAE CAE C 0 1 Y N N 12.890 7.695  -20.868 -0.968 0.001  -2.972 CAE URO 9  
URO NAG NAG N 0 1 Y N N 12.405 8.477  -19.923 -1.033 -0.003 -1.671 NAG URO 10 
URO HAB HAB H 0 1 N N N 7.517  9.415  -18.571 -0.541 0.000  4.373  HAB URO 11 
URO HAC HAC H 0 1 N N N 10.791 10.532 -17.852 -1.416 0.002  0.910  HAC URO 12 
URO HAD HAD H 0 1 N N N 9.250  8.496  -19.315 1.631  -0.001 0.546  HAD URO 13 
URO HAF HAF H 0 1 N N N 9.794  8.110  -21.745 2.173  -0.000 -2.171 HAF URO 14 
URO HAH HAH H 0 1 N N N 11.904 6.883  -22.538 0.666  -0.000 -4.264 HAH URO 15 
URO HAE HAE H 0 1 N N N 13.922 7.316  -20.957 -1.815 0.002  -3.641 HAE URO 16 
# 
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 
URO OAA CAI DOUB N N 1  
URO CAI OAB SING N N 2  
URO CAI CAC SING N N 3  
URO OAB HAB SING N N 4  
URO CAC CAD DOUB N E 5  
URO CAC HAC SING N N 6  
URO CAD CAJ SING N N 7  
URO CAD HAD SING N N 8  
URO CAJ CAF DOUB Y N 9  
URO CAJ NAG SING Y N 10 
URO CAF NAH SING Y N 11 
URO CAF HAF SING N N 12 
URO NAH CAE SING Y N 13 
URO NAH HAH SING N N 14 
URO CAE NAG DOUB Y N 15 
URO CAE HAE 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 
URO SMILES           ACDLabs              10.04 "O=C(O)\C=C\c1ncnc1"                                                    
URO SMILES_CANONICAL CACTVS               3.341 "OC(=O)\C=C\c1c[nH]cn1"                                                 
URO SMILES           CACTVS               3.341 "OC(=O)C=Cc1c[nH]cn1"                                                   
URO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(nc[nH]1)C=CC(=O)O"                                                 
URO SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(nc[nH]1)C=CC(=O)O"                                                 
URO InChI            InChI                1.03  "InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+" 
URO InChIKey         InChI                1.03  LOIYMIARKYCTBW-OWOJBTEDSA-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 
URO "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid" 
URO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(1H-imidazol-4-yl)prop-2-enoic 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 
URO "Create component"  2004-02-05 RCSB 
URO "Modify descriptor" 2011-06-04 RCSB 
# 
