data_CH6
# 
_chem_comp.id                                    CH6 
_chem_comp.name                                  "{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-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 H19 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                     2004-08-30 
_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                        349.405 
_chem_comp.one_letter_code                       MYG 
_chem_comp.three_letter_code                     CH6 
_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        1XA9 
_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 
CH6 N1   N1   N 0 1 N N N 39.940 60.381 12.245 -0.818 1.468  2.026  N1   CH6 1  
CH6 CE   CE   C 0 1 N N N 43.072 60.741 7.716  -5.264 3.981  -0.202 CE   CH6 2  
CH6 SD   SD   S 0 1 N N N 41.919 59.411 8.096  -4.018 2.898  -0.955 SD   CH6 3  
CH6 CG1  CG1  C 0 1 N N N 41.155 60.102 9.574  -3.252 2.097  0.480  CG1  CH6 4  
CH6 CB1  CB1  C 0 1 N N N 40.218 59.119 10.254 -2.161 1.135  0.005  CB1  CH6 5  
CH6 CA1  CA1  C 0 1 N N S 39.124 59.930 10.970 -1.515 0.459  1.216  CA1  CH6 6  
CH6 C1   C1   C 0 1 N N N 37.750 59.494 11.357 -0.527 -0.577 0.745  C1   CH6 7  
CH6 N2   N2   N 0 1 N N N 37.282 58.262 11.205 0.706  -0.323 0.433  N2   CH6 8  
CH6 OH   OH   O 0 1 N N N 36.074 51.999 10.244 6.137  2.716  -0.159 OH   CH6 9  
CH6 CD2  CD2  C 0 1 Y N N 34.301 54.846 11.553 3.071  0.783  0.028  CD2  CH6 10 
CH6 CE2  CE2  C 0 1 Y N N 34.539 53.575 11.142 3.937  1.845  0.077  CE2  CH6 11 
CH6 CZ   CZ   C 0 1 Y N N 35.814 53.170 10.579 5.286  1.660  -0.209 CZ   CH6 12 
CH6 CE1  CE1  C 0 1 Y N N 36.810 54.239 10.458 5.765  0.398  -0.544 CE1  CH6 13 
CH6 CD1  CD1  C 0 1 Y N N 36.548 55.508 10.867 4.909  -0.672 -0.596 CD1  CH6 14 
CH6 CG2  CG2  C 0 1 Y N N 35.293 55.871 11.454 3.549  -0.493 -0.305 CG2  CH6 15 
CH6 CB2  CB2  C 0 1 N N N 35.113 57.194 11.828 2.630  -1.632 -0.359 CB2  CH6 16 
CH6 CA2  CA2  C 0 1 N N N 35.983 58.246 11.735 1.322  -1.481 0.048  CA2  CH6 17 
CH6 C2   C2   C 0 1 N N N 35.617 59.620 12.174 0.298  -2.535 0.158  C2   CH6 18 
CH6 O2   O2   O 0 1 N N N 34.562 60.064 12.632 0.428  -3.720 -0.090 O2   CH6 19 
CH6 N3   N3   N 0 1 N N N 36.782 60.404 11.885 -0.813 -1.905 0.599  N3   CH6 20 
CH6 CA3  CA3  C 0 1 N N N 37.065 61.715 12.314 -2.106 -2.538 0.870  CA3  CH6 21 
CH6 C3   C3   C 0 1 N N N 36.407 62.864 11.588 -2.946 -2.521 -0.382 C3   CH6 22 
CH6 O3   O3   O 0 1 N N N 36.171 63.910 12.177 -2.509 -2.031 -1.396 O3   CH6 23 
CH6 OXT  OXT  O 0 1 N Y N 36.161 62.704 10.312 -4.179 -3.051 -0.370 OXT  CH6 24 
CH6 HN11 HN11 H 0 0 N N N 40.906 60.476 12.006 -0.437 1.057  2.865  HN11 CH6 25 
CH6 HN12 HN12 H 0 0 N Y N 39.589 61.259 12.572 -0.098 1.928  1.489  HN12 CH6 26 
CH6 HE1A HE1A H 0 0 N N N 43.307 61.297 8.636  -5.796 4.522  -0.984 HE1A CH6 27 
CH6 HE2A HE2A H 0 0 N N N 43.997 60.316 7.298  -5.971 3.379  0.369  HE2A CH6 28 
CH6 HE3  HE3  H 0 1 N N N 42.617 61.422 6.982  -4.773 4.692  0.462  HE3  CH6 29 
CH6 HG11 HG11 H 0 0 N N N 41.950 60.374 10.283 -2.811 2.855  1.127  HG11 CH6 30 
CH6 HG12 HG12 H 0 0 N N N 40.562 60.977 9.270  -4.009 1.542  1.034  HG12 CH6 31 
CH6 HB11 HB11 H 0 0 N N N 39.764 58.452 9.506  -2.602 0.377  -0.642 HB11 CH6 32 
CH6 HB12 HB12 H 0 0 N N N 40.770 58.500 10.976 -1.404 1.690  -0.549 HB12 CH6 33 
CH6 HA1  HA1  H 0 1 N N N 38.731 60.612 10.202 -2.285 -0.021 1.819  HA1  CH6 34 
CH6 HOH  HOH  H 0 1 N N N 36.140 51.947 9.298  6.542  2.854  0.708  HOH  CH6 35 
CH6 HD2  HD2  H 0 1 N N N 33.334 55.091 11.967 2.024  0.927  0.250  HD2  CH6 36 
CH6 HE2  HE2  H 0 1 N N N 33.753 52.840 11.237 3.570  2.827  0.337  HE2  CH6 37 
CH6 HE1  HE1  H 0 1 N N N 37.777 54.012 10.033 6.813  0.261  -0.765 HE1  CH6 38 
CH6 HD1  HD1  H 0 1 N N N 37.308 56.265 10.746 5.282  -1.651 -0.858 HD1  CH6 39 
CH6 HB2  HB2  H 0 1 N N N 34.148 57.428 12.254 2.977  -2.590 -0.717 HB2  CH6 40 
CH6 HA31 HA31 H 0 0 N N N 38.151 61.854 12.205 -1.947 -3.568 1.187  HA31 CH6 41 
CH6 HA32 HA32 H 0 0 N N N 36.660 61.765 13.336 -2.621 -1.990 1.660  HA32 CH6 42 
CH6 HXT  HXT  H 0 1 N Y N 35.789 63.503 9.958  -4.680 -3.017 -1.196 HXT  CH6 43 
# 
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 
CH6 CE  SD   SING N N 1  
CH6 SD  CG1  SING N N 2  
CH6 CG1 CB1  SING N N 3  
CH6 OH  CZ   SING N N 4  
CH6 CB1 CA1  SING N N 5  
CH6 OXT C3   SING N N 6  
CH6 CE1 CZ   DOUB N N 7  
CH6 CE1 CD1  SING N N 8  
CH6 CZ  CE2  SING N N 9  
CH6 CD1 CG2  DOUB N N 10 
CH6 CA1 C1   SING N N 11 
CH6 CA1 N1   SING N N 12 
CH6 CE2 CD2  DOUB N N 13 
CH6 N2  C1   DOUB N N 14 
CH6 N2  CA2  SING N N 15 
CH6 C1  N3   SING N N 16 
CH6 CG2 CD2  SING N N 17 
CH6 CG2 CB2  SING N N 18 
CH6 C3  O3   DOUB N N 19 
CH6 C3  CA3  SING N N 20 
CH6 CA2 CB2  DOUB N N 21 
CH6 CA2 C2   SING N N 22 
CH6 N3  C2   SING Y N 23 
CH6 N3  CA3  SING N N 24 
CH6 C2  O2   DOUB Y N 25 
CH6 N1  HN11 SING Y N 26 
CH6 N1  HN12 SING Y N 27 
CH6 CE  HE1A SING N N 28 
CH6 CE  HE2A SING Y N 29 
CH6 CE  HE3  SING N N 30 
CH6 CG1 HG11 SING Y N 31 
CH6 CG1 HG12 SING N N 32 
CH6 CB1 HB11 SING N N 33 
CH6 CB1 HB12 SING N Z 34 
CH6 CA1 HA1  SING N N 35 
CH6 OH  HOH  SING N N 36 
CH6 CD2 HD2  SING N N 37 
CH6 CE2 HE2  SING N N 38 
CH6 CE1 HE1  SING N N 39 
CH6 CD1 HD1  SING N N 40 
CH6 CB2 HB2  SING N N 41 
CH6 CA3 HA31 SING N N 42 
CH6 CA3 HA32 SING N N 43 
CH6 OXT HXT  SING N N 44 
# 
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 
CH6 SMILES           ACDLabs              10.04 "O=C1C(\N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2"                                                                                                              
CH6 InChI            InChI                1.02b "InChI=1/C16H19N3O4S/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/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1/f/h21H" 
CH6 InChIKey         InChI                1.02b NRAOUAPLRQEFMH-HRMZXHQSDW                                                                                                                                   
CH6 SMILES_CANONICAL CACTVS               3.341 "CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                          
CH6 SMILES           CACTVS               3.341 "CSCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                             
CH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N"                                                                                                        
CH6 SMILES           "OpenEye OEToolkits" 1.5.0 "CSCCC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)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 
CH6 "SYSTEMATIC NAME" ACDLabs              10.04 "{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
CH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-2-[(1S)-1-amino-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]ethanoic acid"             
# 
