data_CRU
# 
_chem_comp.id                                    CRU 
_chem_comp.name                                  "4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H15 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               GLU 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (GLU-TYR-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-03 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        345.307 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     CRU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YZW 
_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 
CRU OE1  OE1  O 0 1 N N N 22.910 -16.194 39.318 -7.857 0.379  -3.239 OE1  CRU 1  
CRU CD3  CD3  C 0 1 N N N 23.221 -15.016 38.688 -7.323 1.293  -2.628 CD3  CRU 2  
CRU OE2  OE2  O 0 1 N N N 24.020 -14.973 37.739 -7.356 2.585  -3.050 OE2  CRU 3  
CRU CG1  CG1  C 0 1 N N N 22.566 -13.766 39.200 -6.558 1.159  -1.328 CG1  CRU 4  
CRU CB1  CB1  C 0 1 N N N 21.036 -13.651 39.052 -6.427 -0.290 -0.865 CB1  CRU 5  
CRU CA1  CA1  C 0 1 N N N 20.171 -14.130 40.249 -5.614 -0.386 0.406  CA1  CRU 6  
CRU N    N    N 0 1 N N N 20.036 -15.373 40.457 -6.180 -0.309 1.571  N    CRU 7  
CRU C1   C1   C 0 1 N N N 19.520 -13.163 41.120 -4.153 -0.548 0.296  C1   CRU 8  
CRU N2   N2   N 0 1 N N N 19.698 -11.867 40.842 -3.354 0.471  0.250  N2   CRU 9  
CRU CA2  CA2  C 0 1 N N N 19.014 -11.123 41.763 -2.108 -0.103 0.151  CA2  CRU 10 
CRU C2   C2   C 0 1 N N N 18.340 -12.022 42.715 -2.225 -1.586 0.140  C2   CRU 11 
CRU O2   O2   O 0 1 N N N 17.623 -11.765 43.688 -1.313 -2.387 0.062  O2   CRU 12 
CRU N3   N3   N 0 1 N N N 18.672 -13.323 42.272 -3.580 -1.778 0.237  N3   CRU 13 
CRU CA3  CA3  C 0 1 N N N 18.148 -14.586 43.044 -4.236 -3.072 0.262  CA3  CRU 14 
CRU C    C    C 0 1 N N N 18.911 -15.187 43.722 -4.570 -3.468 -1.144 C    CRU 15 
CRU O    O    O 0 1 N N N 18.535 -16.357 44.217 -3.943 -3.171 -2.150 O    CRU 16 
CRU CB2  CB2  C 0 1 N N N 19.053 -9.739  41.686 -0.940 0.536  0.075  CB2  CRU 17 
CRU CG2  CG2  C 0 1 Y N N 18.323 -8.701  42.475 0.338  -0.108 -0.026 CG2  CRU 18 
CRU CD1  CD1  C 0 1 Y N N 17.638 -7.593  41.874 1.048  -0.478 1.129  CD1  CRU 19 
CRU CE1  CE1  C 0 1 Y N N 16.935 -6.613  42.653 2.290  -1.104 1.030  CE1  CRU 20 
CRU CZ   CZ   C 0 1 Y N N 16.863 -6.679  44.086 2.841  -1.369 -0.224 CZ   CRU 21 
CRU OH   OH   O 0 1 N N N 16.192 -5.745  44.819 4.053  -1.980 -0.319 OH   CRU 22 
CRU CE2  CE2  C 0 1 Y N N 17.543 -7.785  44.701 2.148  -1.008 -1.379 CE2  CRU 23 
CRU CD2  CD2  C 0 1 Y N N 18.241 -8.755  43.921 0.906  -0.382 -1.281 CD2  CRU 24 
CRU OXT  OXT  O 0 1 N Y N ?      ?       ?      -5.697 -4.226 -1.156 OXT  CRU 25 
CRU HE21 1HE2 H 0 0 N N N 24.235 -14.157 37.302 -7.843 2.734  -3.889 HE21 CRU 26 
CRU HG11 1HG1 H 0 0 N N N 22.845 -13.615 40.268 -7.053 1.775  -0.570 HG11 CRU 27 
CRU HG12 2HG1 H 0 0 N N N 23.049 -12.877 38.730 -5.552 1.555  -1.507 HG12 CRU 28 
CRU HB11 1HB1 H 0 0 N N N 20.765 -12.599 38.796 -5.901 -0.872 -1.630 HB11 CRU 29 
CRU HB12 2HB1 H 0 0 N N N 20.712 -14.179 38.125 -7.406 -0.759 -0.716 HB12 CRU 30 
CRU HN1  HN1  H 0 1 N N N 19.115 -15.779 40.289 -7.194 -0.198 1.470  HN1  CRU 31 
CRU HA31 1HA3 H 0 0 N N N 17.265 -14.294 43.660 -5.155 -2.993 0.849  HA31 CRU 32 
CRU HA32 2HA3 H 0 0 N N N 17.678 -15.287 42.316 -3.559 -3.808 0.705  HA32 CRU 33 
CRU HB1  1HB  H 0 1 N N N 19.754 -9.423  40.895 -0.956 1.626  0.119  HB1  CRU 34 
CRU HD1  HD1  H 0 1 N N N 17.652 -7.491  40.775 0.632  -0.278 2.113  HD1  CRU 35 
CRU HE1  HE1  H 0 1 N N N 16.432 -5.780  42.132 2.825  -1.383 1.935  HE1  CRU 36 
CRU HH   HH   H 0 1 N N N 16.144 -5.788  45.766 4.163  -2.624 0.399  HH   CRU 37 
CRU HE2  HE2  H 0 1 N N N 17.528 -7.892  45.798 2.572  -1.212 -2.359 HE2  CRU 38 
CRU HD2  HD2  H 0 1 N N N 18.737 -9.580  44.458 0.379  -0.106 -2.191 HD2  CRU 39 
CRU HXT  HXT  H 0 1 N Y N 0.611  -0.482  0.543  -5.941 -4.502 -2.065 HXT  CRU 40 
# 
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 
CRU OE1 CD3  DOUB N N 1  
CRU CD3 OE2  SING N N 2  
CRU CD3 CG1  SING N N 3  
CRU OE2 HE21 SING N N 4  
CRU CG1 CB1  SING N N 5  
CRU CG1 HG11 SING N N 6  
CRU CG1 HG12 SING N N 7  
CRU CB1 CA1  SING N N 8  
CRU CB1 HB11 SING N N 9  
CRU CB1 HB12 SING N N 10 
CRU CA1 N    DOUB N N 11 
CRU CA1 C1   SING N N 12 
CRU N   HN1  SING N N 13 
CRU C1  N2   DOUB N N 14 
CRU C1  N3   SING N N 15 
CRU N2  CA2  SING N N 16 
CRU CA2 C2   SING N N 17 
CRU CA2 CB2  DOUB N E 18 
CRU C2  O2   DOUB N N 19 
CRU C2  N3   SING N N 20 
CRU N3  CA3  SING N N 21 
CRU CA3 C    SING N N 22 
CRU CA3 HA31 SING N N 23 
CRU CA3 HA32 SING N N 24 
CRU C   O    DOUB N N 25 
CRU C   OXT  SING N N 26 
CRU CB2 CG2  SING N N 27 
CRU CB2 HB1  SING N N 28 
CRU CG2 CD1  DOUB Y N 29 
CRU CG2 CD2  SING Y N 30 
CRU CD1 CE1  SING Y N 31 
CRU CD1 HD1  SING N N 32 
CRU CE1 CZ   DOUB Y N 33 
CRU CE1 HE1  SING N N 34 
CRU CZ  OH   SING N N 35 
CRU CZ  CE2  SING Y N 36 
CRU OH  HH   SING N N 37 
CRU CE2 CD2  DOUB Y N 38 
CRU CE2 HE2  SING N N 39 
CRU CD2 HD2  SING N N 40 
CRU OXT HXT  SING N N 41 
# 
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 
CRU SMILES           ACDLabs              10.04 "O=C(O)CCC(=[N@H])C1=N/C(C(=O)N1CC(=O)O)=C/c2ccc(O)cc2"                                                                                                       
CRU InChI            InChI                1.02b "InChI=1/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11?/f/h21,23H" 
CRU InChIKey         InChI                1.02b HQWMTGYOYORUQE-QYTVHUQNDJ                                                                                                                                     
CRU SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                           
CRU SMILES           CACTVS               3.341 "OC(=O)CCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                             
CRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1\C=C\2/C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)O)O"                                                                                                        
CRU SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)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 
CRU "SYSTEMATIC NAME" ACDLabs              10.04 "(4Z)-4-{(4E)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl}-4-iminobutanoic acid" 
CRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(4E)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]-4-imino-butanoic acid"                    
# 
