data_C99
# 
_chem_comp.id                                    C99 
_chem_comp.name                                  "{(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H13 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               "THR, PHE, GLY" 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (THR-PHE-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-23 
_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                        247.205 
_chem_comp.one_letter_code                       TFG 
_chem_comp.three_letter_code                     C99 
_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        2HCG 
_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 
C99 N1   N1   N 0 1 N N N 1.727  4.053 1.374  -1.692 -0.230 1.694  N1   C99 1  
C99 CA1  CA1  C 0 1 N N S 0.762  5.140 1.756  -1.343 -0.984 0.483  CA1  C99 2  
C99 CB1  CB1  C 0 1 N N R -0.102 5.399 0.563  -2.615 -1.291 -0.310 CB1  C99 3  
C99 CG1  CG1  C 0 1 N N N 0.724  5.829 -0.636 -3.616 -2.015 0.592  CG1  C99 4  
C99 OG1  OG1  O 0 1 N N N -0.977 4.384 0.115  -3.191 -0.070 -0.778 OG1  C99 5  
C99 C1   C1   C 0 1 N N R -0.077 4.863 2.968  -0.392 -0.152 -0.380 C1   C99 6  
C99 O1   O1   O 0 1 N N N -0.699 6.248 3.118  -0.054 -0.874 -1.566 O1   C99 7  
C99 N2   N2   N 0 1 N N N -1.088 3.891 3.098  -1.026 1.122  -0.735 N2   C99 8  
C99 N3   N3   N 0 1 N N N 0.720  4.603 4.137  0.822  0.166  0.379  N3   C99 9  
C99 C2   C2   C 0 1 N N N 0.027  3.866 5.124  0.907  1.508  0.471  C2   C99 10 
C99 O2   O2   O 0 1 N N N 0.289  3.640 6.244  1.789  2.123  1.034  O2   C99 11 
C99 CA2  CA2  C 0 1 N N N -1.102 3.465 4.351  -0.261 2.112  -0.234 CA2  C99 12 
C99 CA3  CA3  C 0 1 N N N 1.965  5.162 4.557  1.770  -0.800 0.938  CA3  C99 13 
C99 C3   C3   C 0 1 N N N 2.119  6.586 5.131  2.842  -1.098 -0.079 C3   C99 14 
C99 O3   O3   O 0 1 N N N 3.003  6.885 5.873  2.816  -0.558 -1.159 O3   C99 15 
C99 O4   O4   O 0 1 N N N -2.079 2.754 4.785  -0.486 3.300  -0.339 O4   C99 16 
C99 OXT  OXT  O 0 1 N Y N 1.172  7.406 4.627  3.825  -1.963 0.216  OXT  C99 17 
C99 HN11 HN11 H 0 0 N N N 1.941  4.124 0.400  -2.145 0.641  1.461  HN11 C99 18 
C99 HN12 HN12 H 0 0 N Y N 2.567  4.150 1.908  -2.267 -0.783 2.312  HN12 C99 19 
C99 HA1  HA1  H 0 1 N N N 1.355  6.020 2.048  -0.856 -1.918 0.764  HA1  C99 20 
C99 HB1  HB1  H 0 1 N N N -0.754 6.189 0.964  -2.368 -1.926 -1.162 HB1  C99 21 
C99 HG11 HG11 H 0 0 N N N 0.070  5.933 -1.514 -3.863 -1.380 1.443  HG11 C99 22 
C99 HG12 HG12 H 0 0 N N N 1.206  6.794 -0.422 -4.522 -2.234 0.026  HG12 C99 23 
C99 HG13 HG13 H 0 0 N N N 1.495  5.071 -0.841 -3.177 -2.947 0.948  HG13 C99 24 
C99 HOG1 HOG1 H 0 0 N N N -1.173 4.518 -0.805 -3.436 0.545  -0.073 HOG1 C99 25 
C99 HO1  HO1  H 0 1 N N N -0.828 6.439 4.039  0.548  -0.400 -2.156 HO1  C99 26 
C99 HN2  HN2  H 0 1 N N N -1.693 3.576 2.367  -1.847 1.232  -1.239 HN2  C99 27 
C99 HA31 HA31 H 0 0 N N N 2.320  4.495 5.356  2.226  -0.384 1.836  HA31 C99 28 
C99 HA32 HA32 H 0 0 N N N 2.500  5.252 3.600  1.244  -1.721 1.191  HA32 C99 29 
C99 HXT  HXT  H 0 1 N Y N 1.309  8.287 4.955  4.490  -2.121 -0.468 HXT  C99 30 
# 
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 
C99 N1  CA1  SING N N 1  
C99 N1  HN11 SING N N 2  
C99 N1  HN12 SING N N 3  
C99 CA1 CB1  SING N N 4  
C99 CA1 C1   SING N N 5  
C99 CA1 HA1  SING N N 6  
C99 CB1 CG1  SING N N 7  
C99 CB1 OG1  SING N N 8  
C99 CB1 HB1  SING N N 9  
C99 CG1 HG11 SING N N 10 
C99 CG1 HG12 SING N N 11 
C99 CG1 HG13 SING N N 12 
C99 OG1 HOG1 SING N N 13 
C99 C1  N2   SING N N 14 
C99 C1  O1   SING N N 15 
C99 C1  N3   SING N N 16 
C99 O1  HO1  SING N N 17 
C99 N2  CA2  SING N N 18 
C99 N2  HN2  SING N N 19 
C99 N3  CA3  SING N N 20 
C99 N3  C2   SING N N 21 
C99 C2  CA2  SING N N 22 
C99 C2  O2   DOUB N N 23 
C99 CA2 O4   DOUB N N 24 
C99 CA3 C3   SING N N 25 
C99 CA3 HA31 SING N N 26 
C99 CA3 HA32 SING N N 27 
C99 C3  OXT  SING N N 28 
C99 C3  O3   DOUB N N 29 
C99 OXT HXT  SING N N 30 
# 
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 
C99 SMILES           ACDLabs              10.04 "O=C(O)CN1C(=O)C(=O)NC1(O)C(N)C(O)C"                                                                                                
C99 InChI            InChI                1.02b "InChI=1/C8H13N3O6/c1-3(12)5(9)8(17)10-6(15)7(16)11(8)2-4(13)14/h3,5,12,17H,2,9H2,1H3,(H,10,15)(H,13,14)/t3-,5+,8-/m1/s1/f/h10,13H" 
C99 InChIKey         InChI                1.02b QYFXMTPKEZLAPH-SGQDDSFIDV                                                                                                           
C99 SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O)C(=O)N1CC(O)=O"                                                                                   
C99 SMILES           CACTVS               3.341 "C[CH](O)[CH](N)[C]1(O)NC(=O)C(=O)N1CC(O)=O"                                                                                        
C99 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H]([C@]1(NC(=O)C(=O)N1CC(=O)O)O)N)O"                                                                                    
C99 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C1(NC(=O)C(=O)N1CC(=O)O)O)N)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 
C99 "SYSTEMATIC NAME" ACDLabs              10.04 "{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid"       
C99 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R)-2-[(1S,2R)-1-amino-2-hydroxy-propyl]-2-hydroxy-4,5-dioxo-imidazolidin-1-yl]ethanoic acid" 
# 
