data_GAR
# 
_chem_comp.id                                    GAR 
_chem_comp.name                                  "GLYCINAMIDE RIBONUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        284.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAR 
_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        1EZ1 
_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 
GAR C1   C1   C 0  1 N N S 23.868 39.029 25.983 0.075  -2.210 0.377  C1   GAR 1  
GAR O6   O6   O 0  1 N N N 23.261 37.821 26.442 -0.150 -3.383 -0.407 O6   GAR 2  
GAR C2   C2   C 0  1 N N R 24.881 38.903 24.873 1.591  -1.952 0.544  C2   GAR 3  
GAR O8   O8   O 0  1 N N N 24.503 37.875 23.936 2.348  -2.959 -0.130 O8   GAR 4  
GAR C3   C3   C 0  1 N N R 24.776 40.273 24.260 1.809  -0.571 -0.114 C3   GAR 5  
GAR O4   O4   O 0  1 N N N 23.511 40.768 24.508 0.520  0.077  -0.053 O4   GAR 6  
GAR C5   C5   C 0  1 N N R 22.796 39.899 25.350 -0.440 -0.957 -0.364 C5   GAR 7  
GAR C10  C10  C 0  1 N N N 21.869 40.731 26.169 -1.828 -0.566 0.148  C10  GAR 8  
GAR O12  O12  O 0  1 N N N 21.017 41.578 25.413 -2.303 0.568  -0.581 O12  GAR 9  
GAR N19  N19  N 0  1 N N N 25.713 41.160 24.884 2.803  0.200  0.637  N19  GAR 10 
GAR C21  C21  C 0  1 N N N 26.423 42.104 24.290 3.630  1.045  -0.011 C21  GAR 11 
GAR O22  O22  O 0  1 N N N 26.353 42.280 23.082 3.550  1.168  -1.215 O22  GAR 12 
GAR C23  C23  C 0  1 N N N 27.286 42.956 25.152 4.652  1.839  0.761  C23  GAR 13 
GAR N24  N24  N 0  1 N N N 28.030 43.950 24.359 5.422  2.678  -0.166 N24  GAR 14 
GAR P15  P15  P 0  1 N N N 19.662 42.091 26.028 -3.759 0.923  0.007  P15  GAR 15 
GAR O16  O16  O 0  1 N N N 20.106 43.236 26.913 -3.624 1.376  1.500  O16  GAR 16 
GAR O17  O17  O -1 1 N N N 18.814 41.057 26.742 -4.394 2.081  -0.835 O17  GAR 17 
GAR O18  O18  O -1 1 N N N 18.804 42.564 24.830 -4.677 -0.345 -0.072 O18  GAR 18 
GAR H1   H1   H 0  1 N N N 24.372 39.421 26.896 -0.406 -2.304 1.350  H1   GAR 19 
GAR HO6  HO6  H 0  1 N N N 22.622 37.900 27.141 0.190  -4.131 0.104  HO6  GAR 20 
GAR H2   H2   H 0  1 N N N 25.907 38.615 25.201 1.859  -1.917 1.600  H2   GAR 21 
GAR HO8  HO8  H 0  1 N N N 25.141 37.795 23.236 3.281  -2.747 0.007  HO8  GAR 22 
GAR H3   H3   H 0  1 N N N 24.981 40.201 23.166 2.126  -0.690 -1.150 H3   GAR 23 
GAR H5   H5   H 0  1 N N N 22.079 39.169 24.906 -0.470 -1.136 -1.438 H5   GAR 24 
GAR H101 1H10 H 0  0 N N N 21.268 40.085 26.852 -2.515 -1.401 0.009  H101 GAR 25 
GAR H102 2H10 H 0  0 N N N 22.440 41.324 26.919 -1.768 -0.317 1.208  H102 GAR 26 
GAR H19  H19  H 0  1 N N N 25.899 41.113 25.885 2.867  0.102  1.600  H19  GAR 27 
GAR H231 1H23 H 0  0 N N N 26.697 43.441 25.965 5.326  1.156  1.279  H231 GAR 28 
GAR H232 2H23 H 0  0 N N N 27.971 42.339 25.779 4.146  2.472  1.490  H232 GAR 29 
GAR H241 1H24 H 0  0 N N N 28.621 44.534 24.949 6.091  3.188  0.392  H241 GAR 30 
GAR H242 2H24 H 0  0 N N N 27.403 44.514 23.785 5.952  2.052  -0.752 H242 GAR 31 
# 
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 
GAR C1  O6   SING N N 1  
GAR C1  C2   SING N N 2  
GAR C1  C5   SING N N 3  
GAR C1  H1   SING N N 4  
GAR O6  HO6  SING N N 5  
GAR C2  O8   SING N N 6  
GAR C2  C3   SING N N 7  
GAR C2  H2   SING N N 8  
GAR O8  HO8  SING N N 9  
GAR C3  O4   SING N N 10 
GAR C3  N19  SING N N 11 
GAR C3  H3   SING N N 12 
GAR O4  C5   SING N N 13 
GAR C5  C10  SING N N 14 
GAR C5  H5   SING N N 15 
GAR C10 O12  SING N N 16 
GAR C10 H101 SING N N 17 
GAR C10 H102 SING N N 18 
GAR O12 P15  SING N N 19 
GAR N19 C21  SING N N 20 
GAR N19 H19  SING N N 21 
GAR C21 O22  DOUB N N 22 
GAR C21 C23  SING N N 23 
GAR C23 N24  SING N N 24 
GAR C23 H231 SING N N 25 
GAR C23 H232 SING N N 26 
GAR N24 H241 SING N N 27 
GAR N24 H242 SING N N 28 
GAR P15 O16  DOUB N N 29 
GAR P15 O17  SING N N 30 
GAR P15 O18  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 
GAR SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C1O)COP([O-])([O-])=O)CN                                                                                                                    
GAR InChI            InChI                1.02b InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1/fC7H13N2O8P/h9H/q-2 
GAR InChIKey         InChI                1.02b OBQMLSFOUZUIOB-XWMBMIIUDN                                                                                                                                 
GAR SMILES_CANONICAL CACTVS               3.341 NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]1O                                                                                                
GAR SMILES           CACTVS               3.341 NCC(=O)N[CH]1O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]1O                                                                                                      
GAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]                                                                                              
GAR SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)([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 
GAR "SYSTEMATIC NAME" ACDLabs              10.04 N-glycyl-5-O-phosphonato-beta-D-ribofuranosylamine                                   
GAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-aminoethanoylamino)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate" 
# 
