data_HGL
# 
_chem_comp.id                                    HGL 
_chem_comp.name                                  "(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-12 
_chem_comp.pdbx_modified_date                    2009-01-23 
_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                        252.230 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     HGL 
_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        3C1P 
_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 
HGL C2   C2   C 0 1 N N N -2.117 -15.496 6.036  2.588  1.693  0.328  C2   HGL 1  
HGL O6   O6   O 0 1 N N N -0.673 -17.306 3.377  4.513  -0.867 -1.008 O6   HGL 2  
HGL C4   C4   C 0 1 Y N N -3.289 -17.329 5.771  1.301  -0.225 0.331  C4   HGL 3  
HGL C5   C5   C 0 1 Y N N -2.585 -17.822 4.718  2.355  -0.949 -0.240 C5   HGL 4  
HGL C6   C6   C 0 1 N N N -1.482 -17.069 4.279  3.569  -0.276 -0.512 C6   HGL 5  
HGL C8   C8   C 0 1 Y N N -4.084 -19.282 5.117  0.704  -2.326 0.034  C8   HGL 6  
HGL N    N    N 0 1 N N N -5.325 -19.293 10.643 -3.970 -1.216 0.992  N    HGL 7  
HGL CA   CA   C 0 1 N N S -5.747 -18.563 9.476  -3.338 0.034  0.547  CA   HGL 8  
HGL CB   CB   C 0 1 N N N -4.804 -18.822 8.314  -1.959 -0.274 -0.042 CB   HGL 9  
HGL CG   CG   C 0 1 N N N -5.295 -18.201 7.041  -1.046 -0.821 1.057  CG   HGL 10 
HGL N9   N9   N 0 1 Y N N -4.285 -18.252 6.010  0.274  -1.115 0.493  N9   HGL 11 
HGL N3   N3   N 0 1 N N N -3.139 -16.194 6.467  1.458  1.077  0.595  N3   HGL 12 
HGL N2   N2   N 0 1 N N N -1.815 -14.335 6.626  2.703  3.030  0.617  N2   HGL 13 
HGL N1   N1   N 0 1 N N N -1.335 -15.896 5.003  3.651  1.041  -0.222 N1   HGL 14 
HGL N7   N7   N 0 1 Y N N -3.144 -19.012 4.242  1.927  -2.225 -0.396 N7   HGL 15 
HGL C    C    C 0 1 N N N -7.185 -18.982 9.107  -4.199 0.685  -0.504 C    HGL 16 
HGL O    O    O 0 1 N N N -7.462 -20.169 8.980  -5.016 0.031  -1.107 O    HGL 17 
HGL OXT  OXT  O 0 1 N Y N -8.043 -18.015 8.941  -4.058 1.993  -0.771 OXT  HGL 18 
HGL HN1  HN1  H 0 1 N N N -0.584 -15.290 4.740  4.471  1.526  -0.407 HN1  HGL 19 
HGL HN   HN   H 0 1 N N N -5.227 -20.261 10.414 -4.083 -1.858 0.222  HN   HGL 20 
HGL HA   HA   H 0 1 N N N -5.726 -17.485 9.696  -3.228 0.708  1.396  HA   HGL 21 
HGL HB   HB   H 0 1 N N N -4.743 -19.910 8.161  -2.060 -1.016 -0.834 HB   HGL 22 
HGL HBA  HBA  H 0 1 N N N -3.821 -18.393 8.557  -1.528 0.639  -0.452 HBA  HGL 23 
HGL HG   HG   H 0 1 N N N -6.183 -18.750 6.696  -0.946 -0.078 1.849  HG   HGL 24 
HGL HGA  HGA  H 0 1 N N N -5.539 -17.147 7.239  -1.477 -1.733 1.467  HGA  HGL 25 
HGL HN2  HN2  H 0 1 N N N -2.321 -13.943 7.394  1.956  3.506  1.012  HN2  HGL 26 
HGL HN2A HN2A H 0 0 N N N -1.017 -13.910 6.199  3.530  3.498  0.425  HN2A HGL 27 
HGL H8   H8   H 0 1 N N N -4.638 -20.209 5.135  0.116  -3.232 0.029  H8   HGL 28 
HGL HNA  HNA  H 0 1 N Y N -4.447 -18.935 10.960 -3.445 -1.639 1.742  HNA  HGL 29 
HGL HXT  HXT  H 0 1 N Y N -8.890 -18.379 8.712  -4.633 2.367  -1.453 HXT  HGL 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 
HGL N1   C2  SING N N 1  
HGL C2   N3  DOUB N N 2  
HGL C2   N2  SING N N 3  
HGL O6   C6  DOUB Y N 4  
HGL C5   C4  DOUB N N 5  
HGL C4   N9  SING Y N 6  
HGL C4   N3  SING N N 7  
HGL N7   C5  SING N N 8  
HGL C6   C5  SING N N 9  
HGL C6   N1  SING Y N 10 
HGL N7   C8  DOUB N N 11 
HGL C8   H8  SING N N 12 
HGL C8   N9  SING N N 13 
HGL CA   N   SING N N 14 
HGL HN   N   SING N N 15 
HGL N    HNA SING N N 16 
HGL CB   CA  SING N N 17 
HGL C    CA  SING N N 18 
HGL CA   HA  SING N N 19 
HGL CG   CB  SING N N 20 
HGL HBA  CB  SING Y N 21 
HGL CB   HB  SING Y N 22 
HGL N9   CG  SING N N 23 
HGL HG   CG  SING N N 24 
HGL CG   HGA SING N N 25 
HGL HN2A N2  SING N N 26 
HGL N2   HN2 SING N N 27 
HGL HN1  N1  SING N N 28 
HGL OXT  C   SING N N 29 
HGL O    C   DOUB N N 30 
HGL OXT  HXT SING N N 31 
# 
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 
HGL SMILES           ACDLabs              10.04 O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N                                                                                                      
HGL InChI            InChI                1.02b InChI=1/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1/f/h14,17H,11H2 
HGL InChIKey         InChI                1.02b GDUSYGWHRRYUNO-IKXDXJNRDD                                                                                                              
HGL SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O                                                                                                 
HGL SMILES           CACTVS               3.341 N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O                                                                                                   
HGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N                                                                                                 
HGL SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=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 
HGL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid" 
HGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-amino-6-oxo-1H-purin-9-yl)butanoic acid"             
# 
