data_GN1
# 
_chem_comp.id                                    GN1 
_chem_comp.name                                  2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H16 N O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        301.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GN1 
_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        ? 
_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 
GN1 "C1'"  "C1'"  C 0 1 N N R -5.201 73.496 179.617 2.368  0.767  1.447  "C1'"  GN1 1  
GN1 OP1    OP1    O 0 1 N N N -5.263 74.976 176.668 2.826  3.482  2.563  OP1    GN1 2  
GN1 P      P      P 0 1 N N N -4.036 74.282 177.327 1.602  2.599  3.143  P      GN1 3  
GN1 OP2    OP2    O 0 1 N N N -3.118 75.238 177.985 2.311  1.670  4.261  OP2    GN1 4  
GN1 OP3    OP3    O 0 1 N N N -3.397 73.487 176.273 0.419  3.383  3.629  OP3    GN1 5  
GN1 "C2'"  "C2'"  C 0 1 N N R -5.673 72.184 180.334 2.137  0.436  -0.031 "C2'"  GN1 6  
GN1 "C3'"  "C3'"  C 0 1 N N R -6.855 71.479 179.545 0.949  -0.515 -0.197 "C3'"  GN1 7  
GN1 "C4'"  "C4'"  C 0 1 N N S -8.020 72.476 179.452 1.107  -1.734 0.716  "C4'"  GN1 8  
GN1 "C5'"  "C5'"  C 0 1 N N R -7.519 73.815 178.663 1.425  -1.314 2.156  "C5'"  GN1 9  
GN1 "C6'"  "C6'"  C 0 1 N N N -8.615 74.899 178.510 1.759  -2.511 3.042  "C6'"  GN1 10 
GN1 "C8'"  "C8'"  C 0 1 N N N -3.108 69.585 181.521 2.600  3.542  -2.151 "C8'"  GN1 11 
GN1 "O1'"  "O1'"  O 0 1 N N N -4.529 73.169 178.363 1.289  1.548  1.958  "O1'"  GN1 12 
GN1 "O3'"  "O3'"  O 0 1 N N N -7.294 70.230 180.256 0.906  -0.961 -1.554 "O3'"  GN1 13 
GN1 "O4'"  "O4'"  O 0 1 N N N -9.117 71.850 178.753 -0.109 -2.477 0.674  "O4'"  GN1 14 
GN1 "O5'"  "O5'"  O 0 1 N N N -6.344 74.420 179.388 2.557  -0.438 2.193  "O5'"  GN1 15 
GN1 "N2'"  "N2'"  N 0 1 N N N -4.483 71.283 180.504 1.961  1.638  -0.813 "N2'"  GN1 16 
GN1 "C7'"  "C7'"  C 0 1 N N N -4.397 70.397 181.496 3.014  2.331  -1.384 "C7'"  GN1 17 
GN1 "O6'"  "O6'"  O 0 1 N N N -8.033 76.025 177.839 2.050  -2.040 4.344  "O6'"  GN1 18 
GN1 "O7'"  "O7'"  O 0 1 N N N -5.297 70.230 182.371 4.201  2.037  -1.311 "O7'"  GN1 19 
GN1 "H1'"  "H1'"  H 0 1 N N N -4.484 74.014 180.271 3.277  1.368  1.559  "H1'"  GN1 20 
GN1 HOP1   HOP1   H 0 0 N N N -5.937 75.117 177.323 3.154  4.242  3.090  HOP1   GN1 21 
GN1 HOP2   HOP2   H 0 0 N N N -2.921 74.935 178.864 2.522  2.058  5.137  HOP2   GN1 22 
GN1 "H2'"  "H2'"  H 0 1 N N N -6.083 72.428 181.325 3.032  -0.052 -0.435 "H2'"  GN1 23 
GN1 "H3'"  "H3'"  H 0 1 N N N -6.517 71.189 178.539 -0.003 -0.005 -0.003 "H3'"  GN1 24 
GN1 "H4'"  "H4'"  H 0 1 N N N -8.358 72.767 180.457 1.900  -2.383 0.324  "H4'"  GN1 25 
GN1 "H5'"  "H5'"  H 0 1 N N N -7.244 73.486 177.650 0.560  -0.813 2.608  "H5'"  GN1 26 
GN1 "H6'1" "1H6'" H 0 0 N N N -8.985 75.202 179.501 2.628  -3.035 2.645  "H6'1" GN1 27 
GN1 "H6'2" "2H6'" H 0 0 N N N -9.463 74.505 177.930 0.907  -3.190 3.085  "H6'2" GN1 28 
GN1 "H8'1" "1H8'" H 0 0 N N N -2.777 69.389 180.490 3.057  4.465  -1.758 "H8'1" GN1 29 
GN1 "H8'2" "2H8'" H 0 0 N N N -2.329 70.150 182.055 2.905  3.494  -3.209 "H8'2" GN1 30 
GN1 "H8'3" "3H8'" H 0 0 N N N -3.287 68.630 182.036 1.517  3.741  -2.170 "H8'3" GN1 31 
GN1 "HO3'" "HO3'" H 0 0 N N N -7.387 69.523 179.628 1.705  -1.490 -1.693 "HO3'" GN1 32 
GN1 "HO4'" "HO4'" H 0 0 N N N -9.839 71.712 179.355 -0.383 -2.504 -0.255 "HO4'" GN1 33 
GN1 "HN2'" "HN2'" H 0 0 N N N -3.729 71.350 179.850 1.019  1.992  -0.952 "HN2'" GN1 34 
GN1 "HO6'" "HO6'" H 0 0 N N N -7.904 76.732 178.460 2.976  -2.268 4.531  "HO6'" GN1 35 
# 
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 
GN1 "C1'" "O1'"  SING N N 1  
GN1 "C1'" "O5'"  SING N N 2  
GN1 "C1'" "C2'"  SING N N 3  
GN1 "C1'" "H1'"  SING N N 4  
GN1 OP1   P      SING N N 5  
GN1 OP1   HOP1   SING N N 6  
GN1 P     OP3    DOUB N N 7  
GN1 P     OP2    SING N N 8  
GN1 P     "O1'"  SING N N 9  
GN1 OP2   HOP2   SING N N 10 
GN1 "C2'" "C3'"  SING N N 11 
GN1 "C2'" "N2'"  SING N N 12 
GN1 "C2'" "H2'"  SING N N 13 
GN1 "C3'" "C4'"  SING N N 14 
GN1 "C3'" "O3'"  SING N N 15 
GN1 "C3'" "H3'"  SING N N 16 
GN1 "C4'" "C5'"  SING N N 17 
GN1 "C4'" "O4'"  SING N N 18 
GN1 "C4'" "H4'"  SING N N 19 
GN1 "C5'" "C6'"  SING N N 20 
GN1 "C5'" "O5'"  SING N N 21 
GN1 "C5'" "H5'"  SING N N 22 
GN1 "C6'" "O6'"  SING N N 23 
GN1 "C6'" "H6'1" SING N N 24 
GN1 "C6'" "H6'2" SING N N 25 
GN1 "C8'" "C7'"  SING N N 26 
GN1 "C8'" "H8'1" SING N N 27 
GN1 "C8'" "H8'2" SING N N 28 
GN1 "C8'" "H8'3" SING N N 29 
GN1 "O3'" "HO3'" SING N N 30 
GN1 "O4'" "HO4'" SING N N 31 
GN1 "N2'" "C7'"  SING N N 32 
GN1 "N2'" "HN2'" SING N N 33 
GN1 "C7'" "O7'"  DOUB N N 34 
GN1 "O6'" "HO6'" SING N N 35 
# 
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 
GN1 SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O                                                                                                                 
GN1 InChI            InChI                1.02b InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1/f/h9,14-15H 
GN1 InChIKey         InChI                1.02b FZLJPEPAYPUMMR-FZTXASCUDA                                                                                                                           
GN1 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O                                                                                       
GN1 SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O                                                                                                
GN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O                                                                                          
GN1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)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 
GN1 "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose                                    
GN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" 
# 
