data_CR6
# 
_chem_comp.id                                    CR6 
_chem_comp.name                                  1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H16 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-15 
_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                        264.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CR6 
_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        1FU8 
_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 
CR6 N1   N1   N 0 1 N N N 33.328 25.147 28.421 -1.309 2.516  0.246  N1   CR6 1  
CR6 C2   C2   C 0 1 N N R 34.167 22.894 26.215 1.268  -0.191 0.504  C2   CR6 2  
CR6 O2   O2   O 0 1 N N N 34.582 24.154 25.704 2.180  0.576  1.290  O2   CR6 3  
CR6 C4   C4   C 0 1 N N S 32.502 21.063 25.899 0.598  -0.813 -1.812 C4   CR6 4  
CR6 C5   C5   C 0 1 N N R 32.344 20.997 27.485 -0.764 -0.201 -1.481 C5   CR6 5  
CR6 C6   C6   C 0 1 N N N 32.139 19.592 27.957 -1.841 -0.867 -2.341 C6   CR6 6  
CR6 C1   C1   C 0 1 N N S 33.988 22.845 27.767 -0.145 0.372  0.659  C1   CR6 7  
CR6 C3   C3   C 0 1 N N S 32.892 22.533 25.429 1.675  -0.118 -0.972 C3   CR6 8  
CR6 O3   O3   O 0 1 N N N 33.144 22.642 24.021 2.929  -0.776 -1.160 O3   CR6 9  
CR6 O4   O4   O 0 1 N N N 31.314 20.682 25.316 0.880  -0.628 -3.201 O4   CR6 10 
CR6 O5   O5   O 0 1 N N N 33.540 21.478 28.153 -1.064 -0.407 -0.102 O5   CR6 11 
CR6 N2   N2   N 0 1 N N N 35.247 23.151 28.391 -0.531 0.336  2.072  N2   CR6 12 
CR6 O6   O6   O 0 1 N N N 33.228 18.813 27.502 -3.114 -0.293 -2.038 O6   CR6 13 
CR6 C7   C7   C 0 1 N N N 35.635 23.477 29.619 -0.496 -0.827 2.751  C7   CR6 14 
CR6 O7   O7   O 0 1 N N N 34.869 23.566 30.569 -0.240 -1.860 2.170  O7   CR6 15 
CR6 C8   C8   C 0 1 N N N 37.126 23.680 29.773 -0.774 -0.844 4.232  C8   CR6 16 
CR6 C9   C9   C 0 1 N N N 32.886 23.898 28.193 -0.172 1.797  0.169  C9   CR6 17 
CR6 O9   O9   O 0 1 N N N 31.765 23.519 28.537 0.830  2.297  -0.294 O9   CR6 18 
CR6 H1N1 H1N1 H 0 0 N N N 34.255 25.460 28.136 -1.308 3.454  -0.000 H1N1 CR6 19 
CR6 H2N1 H2N1 H 0 0 N N N 32.617 25.825 28.695 -2.129 2.095  0.549  H2N1 CR6 20 
CR6 H21  1H2  H 0 1 N N N 34.966 22.131 26.063 1.285  -1.229 0.835  H21  CR6 21 
CR6 H1O2 H1O2 H 0 0 N N N 34.690 24.183 24.760 3.057  0.191  1.157  H1O2 CR6 22 
CR6 H41  1H4  H 0 1 N N N 33.319 20.372 25.584 0.586  -1.878 -1.581 H41  CR6 23 
CR6 H51  1H5  H 0 1 N N N 31.461 21.632 27.730 -0.743 0.867  -1.692 H51  CR6 24 
CR6 H61  1H6  H 0 1 N N N 31.992 19.525 29.060 -1.613 -0.710 -3.395 H61  CR6 25 
CR6 H62  2H6  H 0 1 N N N 31.152 19.173 27.649 -1.865 -1.936 -2.129 H62  CR6 26 
CR6 H31  1H3  H 0 1 N N N 32.038 23.223 25.627 1.760  0.925  -1.276 H31  CR6 27 
CR6 H1O3 H1O3 H 0 0 N N N 32.357 22.419 23.536 3.138  -0.715 -2.102 H1O3 CR6 28 
CR6 H1O4 H1O4 H 0 0 N N N 31.408 20.721 24.371 0.176  -1.075 -3.691 H1O4 CR6 29 
CR6 H1N2 H1N2 H 0 0 N N N 36.085 23.131 27.809 -0.812 1.150  2.519  H1N2 CR6 30 
CR6 H1O6 H1O6 H 0 0 N N N 33.097 17.920 27.801 -3.763 -0.739 -2.600 H1O6 CR6 31 
CR6 H81  1H8  H 0 1 N N N 37.451 23.953 30.803 -0.701 -1.866 4.603  H81  CR6 32 
CR6 H82  2H8  H 0 1 N N N 37.679 22.779 29.417 -0.046 -0.217 4.746  H82  CR6 33 
CR6 H83  3H8  H 0 1 N N N 37.493 24.433 29.037 -1.778 -0.461 4.417  H83  CR6 34 
# 
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 
CR6 N1 C9   SING N N 1  
CR6 N1 H1N1 SING N N 2  
CR6 N1 H2N1 SING N N 3  
CR6 C2 O2   SING N N 4  
CR6 C2 C1   SING N N 5  
CR6 C2 C3   SING N N 6  
CR6 C2 H21  SING N N 7  
CR6 O2 H1O2 SING N N 8  
CR6 C4 C5   SING N N 9  
CR6 C4 C3   SING N N 10 
CR6 C4 O4   SING N N 11 
CR6 C4 H41  SING N N 12 
CR6 C5 C6   SING N N 13 
CR6 C5 O5   SING N N 14 
CR6 C5 H51  SING N N 15 
CR6 C6 O6   SING N N 16 
CR6 C6 H61  SING N N 17 
CR6 C6 H62  SING N N 18 
CR6 C1 O5   SING N N 19 
CR6 C1 N2   SING N N 20 
CR6 C1 C9   SING N N 21 
CR6 C3 O3   SING N N 22 
CR6 C3 H31  SING N N 23 
CR6 O3 H1O3 SING N N 24 
CR6 O4 H1O4 SING N N 25 
CR6 N2 C7   SING N N 26 
CR6 N2 H1N2 SING N N 27 
CR6 O6 H1O6 SING N N 28 
CR6 C7 O7   DOUB N N 29 
CR6 C7 C8   SING N N 30 
CR6 C8 H81  SING N N 31 
CR6 C8 H82  SING N N 32 
CR6 C8 H83  SING N N 33 
CR6 C9 O9   DOUB N N 34 
# 
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 
CR6 SMILES           ACDLabs              10.04 O=C(NC1(OC(CO)C(O)C(O)C1O)C(=O)N)C                                                                                                             
CR6 InChI            InChI                1.02b InChI=1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1/f/h11H,10H2 
CR6 InChIKey         InChI                1.02b BUPVODXECQDZQR-XZMJIMCNDG                                                                                                                      
CR6 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O                                                                                        
CR6 SMILES           CACTVS               3.341 CC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O                                                                                               
CR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N                                                                                      
CR6 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=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 
CR6 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R,4S,5S,6R)-2-(acetylamino)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name)" 
CR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S,6R)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide                                          
# 
