data_HCG
# 
_chem_comp.id                                    HCG 
_chem_comp.name                                  DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        321.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1W03 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HCG C1   C1   C 0 1 N N N 17.126 35.748 5.641 -5.073 -4.034 -8.772 C1   HCG 1  
HCG C2   C2   C 0 1 N N S 15.808 36.320 6.183 -5.262 -4.537 -7.355 C2   HCG 2  
HCG C3   C3   C 0 1 N N N 15.210 37.522 5.460 -4.834 -3.497 -6.309 C3   HCG 3  
HCG C4   C4   C 0 1 N N N 13.775 37.789 5.963 -3.376 -3.035 -6.430 C4   HCG 4  
HCG C7   C7   C 0 1 N N N 13.242 39.026 5.238 -3.049 -1.965 -5.390 C7   HCG 5  
HCG C10  C10  C 0 1 N N N 11.866 39.459 5.675 -1.625 -1.454 -5.511 C10  HCG 6  
HCG N11  N11  N 0 1 N N N 10.872 39.430 4.817 -1.346 -0.484 -4.559 N11  HCG 7  
HCG C12  C12  C 0 1 N N R 9.617  40.048 5.310 -0.055 0.156  -4.472 C12  HCG 8  
HCG C13  C13  C 0 1 N N N 8.501  39.046 5.662 0.258  0.440  -3.005 C13  HCG 9  
HCG N14  N14  N 0 1 N N N 15.982 36.519 7.640 -4.514 -5.785 -7.209 N14  HCG 10 
HCG O15  O15  O 0 1 N N N 11.688 39.842 6.819 -0.831 -1.860 -6.355 O15  HCG 11 
HCG C16  C16  C 0 1 N N N 9.102  40.693 3.965 0.042  1.396  -5.365 C16  HCG 12 
HCG S17  S17  S 0 1 N N N 9.339  39.694 2.367 -1.117 2.725  -4.904 S17  HCG 13 
HCG O18  O18  O 0 1 N N N 8.559  38.161 4.778 -0.549 0.247  -2.098 O18  HCG 14 
HCG O19  O19  O 0 1 N N N 18.234 36.194 6.404 -5.831 -2.927 -8.988 O19  HCG 15 
HCG O20  O20  O 0 1 N N N 17.418 35.989 4.310 -4.361 -4.536 -9.630 O20  HCG 16 
HCG N29  N29  N 0 1 N N N 7.394  39.639 6.482 1.534  0.958  -2.831 N29  HCG 17 
HCG C30  C30  C 0 1 N N N 6.203  38.930 6.432 2.054  1.330  -1.536 C30  HCG 18 
HCG C31  C31  C 0 1 N N N 5.481  38.260 5.541 1.711  2.742  -1.255 C31  HCG 19 
HCG O42  O42  O 0 1 N N N 5.995  38.390 4.527 2.059  3.234  -0.222 O42  HCG 20 
HCG O43  O43  O 0 1 N N N 4.397  37.612 5.704 1.048  3.470  -2.207 O43  HCG 21 
HCG H2   H2   H 0 1 N N N 15.058 35.501 6.078 -6.327 -4.767 -7.225 H2   HCG 22 
HCG H3C1 1H3C H 0 0 N N N 15.857 38.426 5.549 -4.993 -3.915 -5.306 H3C1 HCG 23 
HCG H3C2 2H3C H 0 0 N N N 15.247 37.402 4.352 -5.490 -2.620 -6.383 H3C2 HCG 24 
HCG H4C1 1H4C H 0 0 N N N 13.107 36.903 5.852 -2.697 -3.886 -6.299 H4C1 HCG 25 
HCG H4C2 2H4C H 0 0 N N N 13.717 37.881 7.073 -3.191 -2.633 -7.434 H4C2 HCG 26 
HCG H7C1 1H7C H 0 0 N N N 13.963 39.871 5.330 -3.729 -1.112 -5.503 H7C1 HCG 27 
HCG H7C2 2H7C H 0 0 N N N 13.269 38.871 4.134 -3.182 -2.371 -4.380 H7C2 HCG 28 
HCG H11  H11  H 0 1 N N N 10.956 39.017 3.888 -2.069 -0.200 -3.904 H11  HCG 29 
HCG H12  H12  H 0 1 N N N 9.792  40.802 6.113 0.668  -0.589 -4.826 H12  HCG 30 
HCG H141 1H14 H 0 0 N N N 15.641 37.268 8.242 -3.669 -5.886 -7.726 H141 HCG 31 
HCG H142 2H14 H 0 0 N N N 16.817 36.769 8.170 -4.969 -6.553 -6.768 H142 HCG 32 
HCG H161 1H16 H 0 0 N N N 9.560  41.702 3.841 1.053  1.816  -5.331 H161 HCG 33 
HCG H162 2H16 H 0 0 N N N 8.026  40.964 4.074 -0.168 1.124  -6.405 H162 HCG 34 
HCG HS   HS   H 0 1 N N N 9.029  40.082 1.557 -0.212 3.712  -4.941 HS   HCG 35 
HCG H19  H19  H 0 1 N N N 18.033 36.028 7.317 -5.733 -2.590 -9.905 H19  HCG 36 
HCG H29  H29  H 0 1 N N N 7.508  40.492 7.030 2.152  1.044  -3.632 H29  HCG 37 
HCG H30  H30  H 0 1 N N N 5.713  38.919 7.420 3.138  1.184  -1.556 H30  HCG 38 
HCG H43  H43  H 0 1 N N N 3.881  37.133 5.067 0.962  4.367  -1.843 H43  HCG 39 
HCG HC1  HC1  H 0 1 N N N 6.691  38.942 5.446 1.624  0.650  -0.795 HC1  HCG 40 
# 
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 
HCG C1  C2   SING N N 1  
HCG C1  O19  SING N N 2  
HCG C1  O20  DOUB N N 3  
HCG C2  C3   SING N N 4  
HCG C2  N14  SING N N 5  
HCG C2  H2   SING N N 6  
HCG C3  C4   SING N N 7  
HCG C3  H3C1 SING N N 8  
HCG C3  H3C2 SING N N 9  
HCG C4  C7   SING N N 10 
HCG C4  H4C1 SING N N 11 
HCG C4  H4C2 SING N N 12 
HCG C7  C10  SING N N 13 
HCG C7  H7C1 SING N N 14 
HCG C7  H7C2 SING N N 15 
HCG C10 N11  SING N N 16 
HCG C10 O15  DOUB N N 17 
HCG N11 C12  SING N N 18 
HCG N11 H11  SING N N 19 
HCG C12 C13  SING N N 20 
HCG C12 C16  SING N N 21 
HCG C12 H12  SING N N 22 
HCG C13 O18  DOUB N N 23 
HCG C13 N29  SING N N 24 
HCG N14 H141 SING N N 25 
HCG N14 H142 SING N N 26 
HCG C16 S17  SING N N 27 
HCG C16 H161 SING N N 28 
HCG C16 H162 SING N N 29 
HCG S17 HS   SING N N 30 
HCG O19 H19  SING N N 31 
HCG N29 C30  SING N N 32 
HCG N29 H29  SING N N 33 
HCG C30 C31  SING N N 34 
HCG C30 H30  SING N N 35 
HCG C31 O42  DOUB N N 36 
HCG C31 O43  SING N N 37 
HCG O43 H43  SING N N 38 
HCG HC1 C30  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 
HCG SMILES           ACDLabs              10.04 O=C(NCC(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS                                                                                                                          
HCG InChI            InChI                1.02b InChI=1/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1/f/h13-14,16,19H 
HCG InChIKey         InChI                1.02b XFOOPZIJVVDYHI-VAGVGBAIDE                                                                                                                                      
HCG SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                                
HCG SMILES           CACTVS               3.341 N[CH](CCCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                                    
HCG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CS)C(=O)NCC(=O)O                                                                                                              
HCG SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)O)N)CC(=O)NC(CS)C(=O)NCC(=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 
HCG "SYSTEMATIC NAME" ACDLabs              10.04 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinylglycine                                                 
HCG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid" 
# 
