data_CRA
# 
_chem_comp.id                                    CRA 
_chem_comp.name                                  1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H16 N2 O8" 
_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                        280.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRA 
_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        1B4D 
_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 
CRA N1   N1   N 0 1 N N N 33.363 25.241 28.104 -1.122 2.678  -0.354 N1   CRA 1  
CRA C2   C2   C 0 1 N N R 33.956 23.137 25.882 1.314  -0.120 0.162  C2   CRA 2  
CRA O2   O2   O 0 1 N N N 34.131 24.468 25.523 2.326  0.699  0.751  O2   CRA 3  
CRA C4   C4   C 0 1 N N S 32.371 21.155 25.664 0.435  -1.052 -1.973 C4   CRA 4  
CRA C5   C5   C 0 1 N N R 32.294 21.051 27.224 -0.862 -0.307 -1.654 C5   CRA 5  
CRA C6   C6   C 0 1 N N N 32.109 19.611 27.602 -2.037 -1.026 -2.320 C6   CRA 6  
CRA C1   C1   C 0 1 N N S 33.952 22.909 27.464 -0.049 0.554  0.320  C1   CRA 7  
CRA C3   C3   C 0 1 N N S 32.668 22.648 25.264 1.610  -0.307 -1.329 C3   CRA 8  
CRA O3   O3   O 0 1 N N N 32.783 22.761 23.865 2.808  -1.068 -1.492 O3   CRA 9  
CRA O4   O4   O 0 1 N N N 31.155 20.751 25.082 0.619  -1.107 -3.389 O4   CRA 10 
CRA O5   O5   O 0 1 N N N 33.527 21.550 27.812 -1.065 -0.273 -0.242 O5   CRA 11 
CRA N2   N2   N 0 1 N N N 35.325 22.971 27.911 -0.327 0.766  1.742  N2   CRA 12 
CRA O6   O6   O 0 1 N N N 33.217 18.872 27.125 -3.249 -0.328 -2.029 O6   CRA 13 
CRA C7   C7   C 0 1 N N N 35.764 23.314 29.118 -0.303 -0.276 2.596  C7   CRA 14 
CRA O7   O7   O 0 1 N N N 35.015 23.581 30.065 -0.152 -1.405 2.173  O7   CRA 15 
CRA C8   C8   C 0 1 N N N 37.699 23.618 30.555 -0.421 -1.190 4.838  C8   CRA 16 
CRA O8   O8   O 0 1 N N N 37.162 23.315 29.251 -0.447 -0.066 3.918  O8   CRA 17 
CRA C9   C9   C 0 1 N N N 33.063 23.952 28.237 -0.035 1.882  -0.391 C9   CRA 18 
CRA O9   O9   O 0 1 N N N 31.993 23.572 28.732 0.954  2.235  -0.996 O9   CRA 19 
CRA H1N1 H1N1 H 0 0 N N N 34.244 25.553 27.696 -1.938 2.366  0.067  H1N1 CRA 20 
CRA H2N1 H2N1 H 0 0 N N N 32.786 25.917 28.605 -1.088 3.564  -0.749 H2N1 CRA 21 
CRA H21  1H2  H 0 1 N N N 34.824 22.552 25.498 1.300  -1.092 0.655  H21  CRA 22 
CRA H1O2 H1O2 H 0 0 N N N 34.133 24.603 24.582 3.167  0.240  0.623  H1O2 CRA 23 
CRA H41  1H4  H 0 1 N N N 33.184 20.487 25.294 0.382  -2.065 -1.572 H41  CRA 24 
CRA H51  1H5  H 0 1 N N N 31.438 21.659 27.600 -0.798 0.711  -2.035 H51  CRA 25 
CRA H61  1H6  H 0 1 N N N 31.944 19.474 28.696 -1.882 -1.053 -3.398 H61  CRA 26 
CRA H62  2H6  H 0 1 N N N 31.135 19.198 27.247 -2.103 -2.045 -1.937 H62  CRA 27 
CRA H31  1H3  H 0 1 N N N 31.819 23.267 25.639 1.728  0.667  -1.803 H31  CRA 28 
CRA H1O3 H1O3 H 0 0 N N N 31.972 22.453 23.476 2.947  -1.170 -2.444 H1O3 CRA 29 
CRA H1O4 H1O4 H 0 0 N N N 31.201 20.814 24.135 -0.143 -1.578 -3.752 H1O4 CRA 30 
CRA H1N2 H1N2 H 0 0 N N N 36.095 22.739 27.284 -0.527 1.657  2.070  H1N2 CRA 31 
CRA H1O6 H1O6 H 0 0 N N N 33.099 17.960 27.364 -3.962 -0.813 -2.466 H1O6 CRA 32 
CRA H81  1H8  H 0 1 N N N 38.809 23.618 30.660 -0.552 -0.827 5.858  H81  CRA 33 
CRA H82  2H8  H 0 1 N N N 37.292 24.595 30.905 -1.228 -1.879 4.592  H82  CRA 34 
CRA H83  3H8  H 0 1 N N N 37.255 22.926 31.308 0.534  -1.705 4.756  H83  CRA 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 
CRA N1 C9   SING N N 1  
CRA N1 H1N1 SING N N 2  
CRA N1 H2N1 SING N N 3  
CRA C2 O2   SING N N 4  
CRA C2 C1   SING N N 5  
CRA C2 C3   SING N N 6  
CRA C2 H21  SING N N 7  
CRA O2 H1O2 SING N N 8  
CRA C4 C5   SING N N 9  
CRA C4 C3   SING N N 10 
CRA C4 O4   SING N N 11 
CRA C4 H41  SING N N 12 
CRA C5 C6   SING N N 13 
CRA C5 O5   SING N N 14 
CRA C5 H51  SING N N 15 
CRA C6 O6   SING N N 16 
CRA C6 H61  SING N N 17 
CRA C6 H62  SING N N 18 
CRA C1 O5   SING N N 19 
CRA C1 N2   SING N N 20 
CRA C1 C9   SING N N 21 
CRA C3 O3   SING N N 22 
CRA C3 H31  SING N N 23 
CRA O3 H1O3 SING N N 24 
CRA O4 H1O4 SING N N 25 
CRA N2 C7   SING N N 26 
CRA N2 H1N2 SING N N 27 
CRA O6 H1O6 SING N N 28 
CRA C7 O7   DOUB N N 29 
CRA C7 O8   SING N N 30 
CRA C8 O8   SING N N 31 
CRA C8 H81  SING N N 32 
CRA C8 H82  SING N N 33 
CRA C8 H83  SING N N 34 
CRA C9 O9   DOUB 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 
CRA SMILES           ACDLabs              10.04 O=C(OC)NC1(OC(CO)C(O)C(O)C1O)C(=O)N                                                                                                            
CRA InChI            InChI                1.02b InChI=1/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1/f/h11H,10H2 
CRA InChIKey         InChI                1.02b ZQTAMPRAONLFQI-FRSPYLQDDA                                                                                                                      
CRA SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O                                                                                       
CRA SMILES           CACTVS               3.341 COC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O                                                                                              
CRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N                                                                                     
CRA SMILES           "OpenEye OEToolkits" 1.5.0 COC(=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 
CRA "SYSTEMATIC NAME" ACDLabs              10.04 "methyl [(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamate (non-preferred name)" 
CRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S,3R,4S,5S,6R)-2-aminocarbonyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate"                               
# 
