data_CRW
# 
_chem_comp.id                                    CRW 
_chem_comp.name                                  "[2-(1-AMINOETHYL)-4-METHYLENE-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                               "C8 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               "ALA, SER, GLY" 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (ALA-SER-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-03 
_chem_comp.pdbx_modified_date                    2011-08-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        197.191 
_chem_comp.one_letter_code                       ASG 
_chem_comp.three_letter_code                     CRW 
_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        ? 
_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 
CRW N1   N1   N 0 1 N N N 1.498  1.638  4.144 5.717 1.508  -1.136 N1   CRW 1  
CRW CA1  CA1  C 0 1 N N S 1.755  0.554  5.101 4.866 1.898  -2.224 CA1  CRW 2  
CRW CB1  CB1  C 0 1 N N N 0.567  -0.384 5.176 5.193 1.144  -3.498 CB1  CRW 3  
CRW C1   C1   C 0 1 N N N 3.012  -0.107 4.543 3.480 1.593  -1.756 C1   CRW 4  
CRW N2   N2   N 0 1 N N N 3.121  -1.266 4.003 3.195 0.582  -0.990 N2   CRW 5  
CRW N3   N3   N 0 1 N N N 4.207  0.545  4.635 2.431 2.369  -2.119 N3   CRW 6  
CRW C2   C2   C 0 1 N N N 5.152  -0.240 3.999 1.301 1.846  -1.543 C2   CRW 7  
CRW O2   O2   O 0 1 N N N 6.337  0.085  3.796 0.142 2.210  -1.590 O2   CRW 8  
CRW CA2  CA2  C 0 1 N N N 4.423  -1.419 3.621 1.836 0.672  -0.809 CA2  CRW 9  
CRW CA3  CA3  C 0 1 N N N 4.519  1.817  5.122 2.461 3.550  -2.962 CA3  CRW 10 
CRW C3   C3   C 0 1 N N N 5.127  1.993  6.498 2.663 4.754  -2.094 C3   CRW 11 
CRW O3   O3   O 0 1 N N N 5.857  2.944  6.723 2.801 4.759  -0.880 O3   CRW 12 
CRW CB2  CB2  C 0 1 N N N 5.025  -2.436 3.030 1.071 -0.149 -0.089 CB2  CRW 13 
CRW OXT  OXT  O 0 1 N Y N ?      ?      ?     2.673 5.878  -2.857 OXT  CRW 14 
CRW HN11 1HN1 H 0 0 N N N 1.776  2.510  4.546 6.709 1.414  -1.295 HN11 CRW 15 
CRW HN12 2HN1 H 0 0 N N N 0.522  1.667  3.926 5.304 1.140  -0.293 HN12 CRW 16 
CRW HA1  HA1  H 0 1 N N N 1.900  0.891  6.138 4.967 2.977  -2.366 HA1  CRW 17 
CRW HB11 1HB1 H 0 0 N N N -0.076 -0.231 4.297 4.353 0.521  -3.826 HB11 CRW 18 
CRW HB12 2HB1 H 0 0 N N N -0.007 -0.176 6.091 5.428 1.838  -4.312 HB12 CRW 19 
CRW HB13 3HB1 H 0 0 N N N 0.922  -1.425 5.194 6.055 0.485  -3.350 HB13 CRW 20 
CRW HA31 1HA3 H 0 0 N N N 3.534  2.298  5.219 1.507 3.634  -3.490 HA31 CRW 21 
CRW HA32 2HA3 H 0 0 N N N 5.248  2.239  4.415 3.287 3.461  -3.672 HA32 CRW 22 
CRW HB21 1HB2 H 0 0 N N N 6.071  -2.496 2.766 1.503 -0.995 0.433  HB21 CRW 23 
CRW HB22 2HB2 H 0 0 N N N 4.277  -3.196 2.860 0.002 0.015  -0.011 HB22 CRW 24 
CRW HXT  HXT  H 0 1 N Y N 0.381  0.110  0.863 2.805 6.686  -2.316 HXT  CRW 25 
# 
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 
CRW N1  CA1  SING N N 1  
CRW N1  HN11 SING N N 2  
CRW N1  HN12 SING N N 3  
CRW CA1 CB1  SING N N 4  
CRW CA1 C1   SING N N 5  
CRW CA1 HA1  SING N N 6  
CRW CB1 HB11 SING N N 7  
CRW CB1 HB12 SING N N 8  
CRW CB1 HB13 SING N N 9  
CRW C1  N2   DOUB N N 10 
CRW C1  N3   SING N N 11 
CRW N2  CA2  SING N N 12 
CRW N3  C2   SING N N 13 
CRW N3  CA3  SING N N 14 
CRW C2  O2   DOUB N N 15 
CRW C2  CA2  SING N N 16 
CRW CA2 CB2  DOUB N N 17 
CRW CA3 C3   SING N N 18 
CRW CA3 HA31 SING N N 19 
CRW CA3 HA32 SING N N 20 
CRW C3  O3   DOUB N N 21 
CRW C3  OXT  SING N N 22 
CRW CB2 HB21 SING N N 23 
CRW CB2 HB22 SING N N 24 
CRW OXT HXT  SING N N 25 
# 
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 
CRW SMILES           ACDLabs              10.04 "O=C1C(\N=C(N1CC(=O)O)C(N)C)=C"                                                              
CRW SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O"                                                           
CRW SMILES           CACTVS               3.341 "C[CH](N)C1=NC(=C)C(=O)N1CC(O)=O"                                                            
CRW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N"                                                          
CRW SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C1=NC(=C)C(=O)N1CC(=O)O)N"                                                               
CRW InChI            InChI                1.03  "InChI=1S/C8H11N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4H,2-3,9H2,1H3,(H,12,13)/t4-/m0/s1" 
CRW InChIKey         InChI                1.03  OVDQQXSNYCENRU-BYPYZUCNSA-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 
CRW "SYSTEMATIC NAME" ACDLabs              10.04 "{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
CRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-imidazol-1-yl]ethanoic 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 
CRW "Create component"   2005-02-03 RCSB 
CRW "Modify descriptor"  2011-06-04 RCSB 
CRW "Obsolete component" 2011-08-06 RCSB 
# 
