data_CRK
# 
_chem_comp.id                                    CRK 
_chem_comp.name                                  "4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H15 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               "MET, TYR, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-10-11 
_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                        331.366 
_chem_comp.one_letter_code                       MYG 
_chem_comp.three_letter_code                     CRK 
_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        1XMZ 
_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 
CRK C1   C1   C 0  1 N N N 49.428 50.445 58.046 0.867  -0.985 0.288  C1   CRK 1  
CRK C2   C2   C 0  1 N N N 49.619 49.614 60.137 -0.302 -2.857 0.364  C2   CRK 2  
CRK C3   C3   C 0  1 N N N 52.729 50.115 58.582 2.628  -3.486 -1.001 C3   CRK 3  
CRK CA1  CA1  C 0  1 N N N 49.901 50.743 56.713 2.019  -0.076 0.258  CA1  CRK 4  
CRK CA2  CA2  C 0  1 N N N 48.334 50.283 59.847 -1.189 -1.681 0.296  CA2  CRK 5  
CRK CA3  CA3  C 0  1 N N N 51.579 49.151 58.779 2.192  -3.145 0.400  CA3  CRK 6  
CRK CB   CB   C 0  1 N N N 48.978 51.501 55.760 1.802  1.414  0.184  CB   CRK 7  
CRK CB2  CB2  C 0  1 N N N 47.168 50.363 60.532 -2.576 -1.684 0.278  CB2  CRK 8  
CRK CD2  CD2  C 0  1 Y N N 47.471 49.314 62.657 -4.682 -0.441 0.224  CD2  CRK 9  
CRK CD1  CD1  C 0  1 Y N N 45.201 49.937 61.996 -2.596 0.698  -0.278 CD1  CRK 10 
CRK CE   CE   C 0  1 N N N 49.782 53.730 52.857 4.617  4.488  0.071  CE   CRK 11 
CRK CE2  CE2  C 0  1 Y N N 46.979 48.633 63.751 -5.359 0.730  0.034  CE2  CRK 12 
CRK CE1  CE1  C 0  1 Y N N 44.698 49.289 63.087 -3.285 1.860  -0.471 CE1  CRK 13 
CRK CG   CG   C 0  1 N N N 49.667 52.835 55.427 3.156  2.126  0.167  CG   CRK 14 
CRK CG2  CG2  C 0  1 Y N N 46.587 49.953 61.702 -3.286 -0.473 0.076  CG2  CRK 15 
CRK CZ   CZ   C 0  1 Y N N 45.557 48.600 64.046 -4.669 1.887  -0.317 CZ   CRK 16 
CRK N2   N2   N 0  1 N N N 48.246 50.801 58.545 -0.383 -0.602 0.254  N2   CRK 17 
CRK N3   N3   N 0  1 N N N 50.302 49.773 58.910 0.955  -2.361 0.349  N3   CRK 18 
CRK O1   O1   O 0  1 N N N 50.987 50.262 56.269 3.146  -0.524 0.294  O1   CRK 19 
CRK O2   O2   O 0  1 N N N 50.111 49.039 61.092 -0.633 -4.028 0.416  O2   CRK 20 
CRK O3   O3   O 0  1 N N N 53.823 49.669 58.262 3.738  -3.193 -1.376 O3   CRK 21 
CRK OH   OH   O -1 1 N N N 45.066 47.912 64.984 -5.347 3.045  -0.510 OH   CRK 22 
CRK SD   SD   S 0  1 N N N 48.682 53.841 54.286 2.895  3.919  0.077  SD   CRK 23 
CRK H3   H3   H 0  1 N N N 52.773 51.213 58.678 1.948  -3.994 -1.670 H3   CRK 24 
CRK HA31 1HA3 H 0  0 N N N 51.777 48.483 59.650 2.971  -2.562 0.892  HA31 CRK 25 
CRK HA32 2HA3 H 0  0 N N N 51.561 48.396 57.959 2.017  -4.063 0.961  HA32 CRK 26 
CRK HB1  1HB  H 0  1 N N N 47.946 51.630 56.162 1.230  1.741  1.052  HB1  CRK 27 
CRK HB2A 2HB  H 0  0 N N N 48.706 50.911 54.854 1.252  1.656  -0.725 HB2A CRK 28 
CRK HB2  HB2  H 0  1 N N N 46.454 50.961 59.940 -3.116 -2.609 0.418  HB2  CRK 29 
CRK HD2  HD2  H 0  1 N N N 48.568 49.348 62.546 -5.219 -1.338 0.496  HD2  CRK 30 
CRK HD1  HD1  H 0  1 N N N 44.478 50.455 61.343 -1.523 0.679  -0.397 HD1  CRK 31 
CRK HE1A 1HE  H 0  0 N N N 50.058 52.706 52.514 5.112  4.158  0.984  HE1A CRK 32 
CRK HE2A 2HE  H 0  0 N N N 49.176 54.349 52.155 5.134  4.072  -0.794 HE2A CRK 33 
CRK HE3  3HE  H 0  1 N N N 50.842 54.039 53.013 4.640  5.577  0.019  HE3  CRK 34 
CRK HE2  HE2  H 0  1 N N N 47.719 48.118 64.387 -6.432 0.757  0.152  HE2  CRK 35 
CRK HE1  HE1  H 0  1 N N N 43.601 49.322 63.193 -2.756 2.762  -0.743 HE1  CRK 36 
CRK HG1  1HG  H 0  1 N N N 50.698 52.671 55.035 3.728  1.798  -0.702 HG1  CRK 37 
CRK HG2  2HG  H 0  1 N N N 49.919 53.403 56.353 3.706  1.884  1.076  HG2  CRK 38 
# 
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 
CRK C1  CA1  SING N N 1  
CRK C1  N2   DOUB N N 2  
CRK C1  N3   SING N N 3  
CRK C2  CA2  SING N N 4  
CRK C2  N3   SING N N 5  
CRK C2  O2   DOUB N N 6  
CRK C3  CA3  SING N N 7  
CRK C3  O3   DOUB N N 8  
CRK C3  H3   SING N N 9  
CRK CA1 CB   SING N N 10 
CRK CA1 O1   DOUB N N 11 
CRK CA2 CB2  DOUB N E 12 
CRK CA2 N2   SING N N 13 
CRK CA3 N3   SING N N 14 
CRK CA3 HA31 SING N N 15 
CRK CA3 HA32 SING N N 16 
CRK CB  CG   SING N N 17 
CRK CB  HB1  SING N N 18 
CRK CB  HB2A SING N N 19 
CRK CB2 CG2  SING N N 20 
CRK CB2 HB2  SING N N 21 
CRK CD2 CE2  DOUB Y N 22 
CRK CD2 CG2  SING Y N 23 
CRK CD2 HD2  SING N N 24 
CRK CD1 CE1  SING Y N 25 
CRK CD1 CG2  DOUB Y N 26 
CRK CD1 HD1  SING N N 27 
CRK CE  SD   SING N N 28 
CRK CE  HE1A SING N N 29 
CRK CE  HE2A SING N N 30 
CRK CE  HE3  SING N N 31 
CRK CE2 CZ   SING Y N 32 
CRK CE2 HE2  SING N N 33 
CRK CE1 CZ   DOUB Y N 34 
CRK CE1 HE1  SING N N 35 
CRK CG  SD   SING N N 36 
CRK CG  HG1  SING N N 37 
CRK CG  HG2  SING N N 38 
CRK CZ  OH   SING N N 39 
# 
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 
CRK SMILES           ACDLabs              10.04 "O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc([O-])cc2)CCSC"                                                                                                      
CRK InChI            InChI                1.02b "InChI=1/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/p-1/b13-10+/fC16H15N2O4S/h20h/q-1" 
CRK InChIKey         InChI                1.02b POPNGBKQPJVYFV-JTLNSLNUDJ                                                                                                                            
CRK SMILES_CANONICAL CACTVS               3.341 "CSCCC(=O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC=O"                                                                                                      
CRK SMILES           CACTVS               3.341 "CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1CC=O"                                                                                                        
CRK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCCC(=O)C1=N/C(=C/c2ccc(cc2)[O-])/C(=O)N1CC=O"                                                                                                     
CRK SMILES           "OpenEye OEToolkits" 1.5.0 "CSCCC(=O)C1=NC(=Cc2ccc(cc2)[O-])C(=O)N1CC=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 
CRK "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(E)-{2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-1,5-dihydro-4H-imidazol-4-ylidene}methyl]phenolate" 
CRK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(E)-[2-(3-methylsulfanylpropanoyl)-5-oxo-1-(2-oxoethyl)imidazol-4-ylidene]methyl]phenolate"                   
# 
