data_NRQ
# 
_chem_comp.id                                    NRQ 
_chem_comp.name                                  "{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H17 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               MET,TYR,GLY 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (MET-TYR-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-07 
_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                        347.389 
_chem_comp.one_letter_code                       MYG 
_chem_comp.three_letter_code                     NRQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QLG 
_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 
NRQ N1   N1   N 0 1 N N N 42.220 56.970 58.689 -0.910 2.155  0.064  N1   NRQ 1  
NRQ CE   CE   C 0 1 N N N 46.585 58.030 56.749 -6.107 3.278  0.100  CE   NRQ 2  
NRQ SD   SD   S 0 1 N N N 46.228 56.279 56.882 -5.359 1.682  -0.327 SD   NRQ 3  
NRQ CG1  CG1  C 0 1 N N N 44.419 56.111 57.223 -3.587 1.984  -0.087 CG1  NRQ 4  
NRQ CB1  CB1  C 0 1 N N N 44.038 55.557 58.589 -2.804 0.711  -0.412 CB1  NRQ 5  
NRQ CA1  CA1  C 0 1 N N N 42.503 55.734 58.583 -1.331 0.962  -0.212 CA1  NRQ 6  
NRQ C1   C1   C 0 1 N N N 41.544 54.583 58.445 -0.372 -0.148 -0.332 C1   NRQ 7  
NRQ N2   N2   N 0 1 N N N 41.938 53.299 58.402 0.927  -0.014 -0.293 N2   NRQ 8  
NRQ OH   OH   O 0 1 N N N 44.158 46.974 58.551 6.539  2.591  0.550  OH   NRQ 9  
NRQ CD2  CD2  C 0 1 Y N N 41.014 48.762 58.338 3.379  0.864  0.142  CD2  NRQ 10 
NRQ CE2  CE2  C 0 1 Y N N 41.904 47.731 58.396 4.282  1.859  0.384  CE2  NRQ 11 
NRQ CZ   CZ   C 0 1 Y N N 43.340 47.938 58.526 5.647  1.597  0.310  CZ   NRQ 12 
NRQ CE1  CE1  C 0 1 Y N N 43.737 49.339 58.610 6.101  0.321  -0.010 CE1  NRQ 13 
NRQ CD1  CD1  C 0 1 Y N N 42.839 50.375 58.594 5.208  -0.683 -0.253 CD1  NRQ 14 
NRQ CG2  CG2  C 0 1 Y N N 41.456 50.124 58.385 3.830  -0.426 -0.181 CG2  NRQ 15 
NRQ CB2  CB2  C 0 1 N N N 40.595 51.181 58.304 2.868  -1.496 -0.440 CB2  NRQ 16 
NRQ CA2  CA2  C 0 1 N N N 40.784 52.526 58.282 1.512  -1.225 -0.431 CA2  NRQ 17 
NRQ C2   C2   C 0 1 N N N 39.600 53.413 58.281 0.413  -2.198 -0.569 C2   NRQ 18 
NRQ O2   O2   O 0 1 N N N 38.396 53.121 58.255 0.510  -3.403 -0.715 O2   NRQ 19 
NRQ N3   N3   N 0 1 N N N 40.117 54.738 58.363 -0.723 -1.471 -0.494 N3   NRQ 20 
NRQ CA3  CA3  C 0 1 N N N 39.252 55.872 58.585 -2.089 -1.995 -0.580 CA3  NRQ 21 
NRQ C3   C3   C 0 1 N N N 39.241 56.944 57.520 -2.602 -2.288 0.806  C3   NRQ 22 
NRQ O3   O3   O 0 1 N N N 38.789 58.057 57.749 -1.900 -2.079 1.767  O3   NRQ 23 
NRQ OXT  OXT  O 0 1 N Y N 39.709 56.600 56.337 -3.840 -2.779 0.974  OXT  NRQ 24 
NRQ H2   HN2  H 0 1 N Y N 41.222 57.035 58.675 0.027  2.303  0.266  H2   NRQ 25 
NRQ HE1A 1HE  H 0 0 N N N 46.658 58.467 57.756 -5.861 3.531  1.131  HE1A NRQ 26 
NRQ HE2A 2HE  H 0 0 N N N 47.538 58.170 56.218 -5.720 4.050  -0.566 HE2A NRQ 27 
NRQ HE3  3HE  H 0 1 N N N 45.778 58.527 56.191 -7.190 3.213  -0.010 HE3  NRQ 28 
NRQ HG11 1HG1 H 0 0 N N N 43.977 57.115 57.144 -3.263 2.789  -0.748 HG11 NRQ 29 
NRQ HG12 2HG1 H 0 0 N N N 44.045 55.380 56.491 -3.404 2.269  0.949  HG12 NRQ 30 
NRQ HB11 1HB1 H 0 0 N N N 44.333 54.504 58.706 -3.128 -0.093 0.249  HB11 NRQ 31 
NRQ HB12 2HB1 H 0 0 N N N 44.539 56.063 59.428 -2.987 0.426  -1.448 HB12 NRQ 32 
NRQ HOH  HOH  H 0 1 N N N 44.363 46.709 57.662 6.804  2.666  1.478  HOH  NRQ 33 
NRQ HD2  HD2  H 0 1 N N N 39.959 48.549 58.255 2.320  1.067  0.204  HD2  NRQ 34 
NRQ HE2  HE2  H 0 1 N N N 41.529 46.720 58.343 3.937  2.851  0.633  HE2  NRQ 35 
NRQ HE1  HE1  H 0 1 N N N 44.789 49.571 58.689 7.161  0.125  -0.066 HE1  NRQ 36 
NRQ HD1  HD1  H 0 1 N N N 43.185 51.388 58.741 5.561  -1.673 -0.502 HD1  NRQ 37 
NRQ HB2  HB2  H 0 1 N N N 39.557 50.889 58.246 3.217  -2.499 -0.639 HB2  NRQ 38 
NRQ HA31 1HA3 H 0 0 N N N 39.580 56.350 59.520 -2.732 -1.256 -1.058 HA31 NRQ 39 
NRQ HA32 2HA3 H 0 0 N N N 38.231 55.462 58.595 -2.089 -2.912 -1.169 HA32 NRQ 40 
NRQ HXT  HXT  H 0 1 N Y N 39.632 57.335 55.740 -4.125 -2.951 1.881  HXT  NRQ 41 
# 
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 
NRQ OXT C3   SING N N 1  
NRQ CE  SD   SING N N 2  
NRQ SD  CG1  SING N N 3  
NRQ CG1 CB1  SING N N 4  
NRQ C3  O3   DOUB N N 5  
NRQ C3  CA3  SING N N 6  
NRQ O2  C2   DOUB N N 7  
NRQ C2  CA2  SING N N 8  
NRQ C2  N3   SING N N 9  
NRQ CA2 CB2  DOUB N N 10 
NRQ CA2 N2   SING N N 11 
NRQ CB2 CG2  SING N N 12 
NRQ CD2 CG2  DOUB N N 13 
NRQ CD2 CE2  SING N N 14 
NRQ N3  C1   SING N N 15 
NRQ N3  CA3  SING N N 16 
NRQ CG2 CD1  SING Y N 17 
NRQ CE2 CZ   DOUB Y N 18 
NRQ N2  C1   DOUB N N 19 
NRQ C1  CA1  SING Y N 20 
NRQ CZ  OH   SING N N 21 
NRQ CZ  CE1  SING N N 22 
NRQ CA1 CB1  SING Y N 23 
NRQ CA1 N1   DOUB N N 24 
NRQ CD1 CE1  DOUB Y N 25 
NRQ N1  H2   SING N N 26 
NRQ CE  HE1A SING Y N 27 
NRQ CE  HE2A SING N N 28 
NRQ CE  HE3  SING N N 29 
NRQ CG1 HG11 SING N Z 30 
NRQ CG1 HG12 SING N N 31 
NRQ CB1 HB11 SING N N 32 
NRQ CB1 HB12 SING N N 33 
NRQ OH  HOH  SING N N 34 
NRQ CD2 HD2  SING N N 35 
NRQ CE2 HE2  SING N N 36 
NRQ CE1 HE1  SING N N 37 
NRQ CD1 HD1  SING N N 38 
NRQ CB2 HB2  SING N N 39 
NRQ CA3 HA31 SING N N 40 
NRQ CA3 HA32 SING N N 41 
NRQ OXT HXT  SING N N 42 
# 
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 
NRQ SMILES           ACDLabs              10.04 "O=C1C(\N=C(C(=[N@H])CCSC)N1CC(=O)O)=C\c2ccc(O)cc2"                                                                                                  
NRQ InChI            InChI                1.02b "InChI=1/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12-/f/h21H" 
NRQ InChIKey         InChI                1.02b QMTDZFYJRUOYRB-WOEQSEHIDR                                                                                                                            
NRQ SMILES_CANONICAL CACTVS               3.341 "CSCCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                      
NRQ SMILES           CACTVS               3.341 "CSCCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                        
NRQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/CCSC)\C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O"                                                                                               
NRQ SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(CCSC)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=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 
NRQ "SYSTEMATIC NAME" ACDLabs              10.04 "{(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(1Z)-3-(methylsulfanyl)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
NRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-methylsulfanylpropanimidoyl)-5-oxo-imidazol-1-yl]ethanoic acid"                   
# 
