data_GCN
# 
_chem_comp.id                                    GCN 
_chem_comp.name                                  3-DEOXY-D-GLUCOSAMINE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GCN 
_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        ? 
_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 
GCN C1   C1   C 0 1 N N S 54.919 73.783 59.680 1.200  0.207  1.010  C1   GCN 1  
GCN C2   C2   C 0 1 N N R 53.965 74.757 59.006 -0.042 0.567  1.827  C2   GCN 2  
GCN C3   C3   C 0 1 N N N 52.749 74.036 58.500 -1.267 -0.110 1.203  C3   GCN 3  
GCN C4   C4   C 0 1 N N S 53.324 73.155 57.390 -1.331 0.263  -0.282 C4   GCN 4  
GCN C5   C5   C 0 1 N N R 54.295 72.127 57.977 0.008  -0.076 -0.940 C5   GCN 5  
GCN C6   C6   C 0 1 N N N 55.080 71.332 56.865 -0.056 0.264  -2.430 C6   GCN 6  
GCN N2   N2   N 0 1 N N N 53.558 75.786 59.953 0.126  0.101  3.210  N2   GCN 7  
GCN O1   O1   O 0 1 N Y N 54.498 73.331 60.962 1.361  -1.212 0.999  O1   GCN 8  
GCN O4   O4   O 0 1 N N N 52.305 72.456 56.651 -2.378 -0.473 -0.916 O4   GCN 9  
GCN O5   O5   O 0 1 N N N 55.300 72.725 58.807 1.052  0.678  -0.327 O5   GCN 10 
GCN O6   O6   O 0 1 N N N 54.457 71.532 55.560 1.193  -0.052 -3.045 O6   GCN 11 
GCN H1   H1   H 0 1 N N N 55.839 74.373 59.898 2.079  0.667  1.461  H1   GCN 12 
GCN H2   H2   H 0 1 N N N 54.491 75.229 58.143 -0.181 1.648  1.821  H2   GCN 13 
GCN H31  1H3  H 0 1 N N N 52.170 73.488 59.280 -1.177 -1.192 1.304  H31  GCN 14 
GCN H32  2H3  H 0 1 N N N 51.908 74.698 58.185 -2.171 0.232  1.706  H32  GCN 15 
GCN H4   H4   H 0 1 N N N 53.853 73.839 56.687 -1.525 1.331  -0.380 H4   GCN 16 
GCN H5   H5   H 0 1 N N N 53.638 71.448 58.569 0.211  -1.140 -0.819 H5   GCN 17 
GCN H61  1H6  H 0 1 N N N 56.163 71.595 56.852 -0.850 -0.315 -2.901 H61  GCN 18 
GCN H62  2H6  H 0 1 N N N 55.176 70.250 57.117 -0.262 1.327  -2.551 H62  GCN 19 
GCN HN21 1HN2 H 0 0 N N N 52.918 76.439 59.501 0.941  0.570  3.576  HN21 GCN 20 
GCN HN22 2HN2 H 0 0 N N N 54.358 76.260 60.370 -0.665 0.447  3.731  HN22 GCN 21 
GCN HO1  HO1  H 0 1 N N N 55.093 72.722 61.383 2.154  -1.399 0.479  HO1  GCN 22 
GCN HO4  HO4  H 0 1 N N N 52.662 71.908 55.961 -3.200 -0.234 -0.466 HO4  GCN 23 
GCN HO6  HO6  H 0 1 N N N 54.930 71.052 54.889 1.110  0.176  -3.981 HO6  GCN 24 
# 
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 
GCN C1 C2   SING N N 1  
GCN C1 O1   SING N N 2  
GCN C1 O5   SING N N 3  
GCN C1 H1   SING N N 4  
GCN C2 C3   SING N N 5  
GCN C2 N2   SING N N 6  
GCN C2 H2   SING N N 7  
GCN C3 C4   SING N N 8  
GCN C3 H31  SING N N 9  
GCN C3 H32  SING N N 10 
GCN C4 C5   SING N N 11 
GCN C4 O4   SING N N 12 
GCN C4 H4   SING N N 13 
GCN C5 C6   SING N N 14 
GCN C5 O5   SING N N 15 
GCN C5 H5   SING N N 16 
GCN C6 O6   SING N N 17 
GCN C6 H61  SING N N 18 
GCN C6 H62  SING N N 19 
GCN N2 HN21 SING N N 20 
GCN N2 HN22 SING N N 21 
GCN O1 HO1  SING N N 22 
GCN O4 HO4  SING N N 23 
GCN O6 HO6  SING N N 24 
# 
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 
GCN SMILES           ACDLabs              10.04 OC1C(OC(O)C(N)C1)CO                                                               
GCN InChI            InChI                1.02b InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1 
GCN InChIKey         InChI                1.02b SNDZDGQLFKEBLF-MOJAZDJTBQ                                                         
GCN SMILES_CANONICAL CACTVS               3.341 N[C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O                                              
GCN SMILES           CACTVS               3.341 N[CH]1C[CH](O)[CH](CO)O[CH]1O                                                     
GCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)N                                              
GCN SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC(C1O)CO)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 
GCN "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranose         
GCN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,5-diol 
# 
