data_CR1
# 
_chem_comp.id                                    CR1 
_chem_comp.name                                  1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H15 N 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                        237.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CR1 
_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        1FU7 
_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 
CR1 C2   C2   C 0 1 N N R 34.051 23.092 26.242 -1.552 0.321  -0.569 C2   CR1 1  
CR1 O2   O2   O 0 1 N N N 34.143 24.515 26.078 -2.739 -0.220 0.011  O2   CR1 2  
CR1 C4   C4   C 0 1 N N S 32.544 21.056 25.905 0.028  0.173  -2.487 C4   CR1 3  
CR1 C5   C5   C 0 1 N N R 32.435 20.895 27.465 1.109  -0.137 -1.450 C5   CR1 4  
CR1 C6   C6   C 0 1 N N N 32.251 19.451 27.861 2.472  0.302  -1.990 C6   CR1 5  
CR1 C1   C1   C 0 1 N N R 34.021 22.717 27.756 -0.352 -0.001 0.323  C1   CR1 6  
CR1 C3   C3   C 0 1 N N S 32.778 22.540 25.560 -1.327 -0.300 -1.952 C3   CR1 7  
CR1 O3   O3   O 0 1 N N N 32.881 22.649 24.159 -2.365 0.115  -2.842 O3   CR1 8  
CR1 O4   O4   O 0 1 N N N 31.394 20.551 25.283 0.327  -0.506 -3.708 O4   CR1 9  
CR1 O5   O5   O 0 1 N N N 33.645 21.353 28.064 0.831  0.561  -0.238 O5   CR1 10 
CR1 N2   N2   N 0 1 N N N 35.381 22.851 28.184 -0.572 0.559  1.658  N2   CR1 11 
CR1 O6   O6   O 0 1 N N N 33.244 18.669 27.258 3.484  0.007  -1.026 O6   CR1 12 
CR1 C7   C7   C 0 1 N N N 35.748 23.394 29.339 -0.039 -0.043 2.739  C7   CR1 13 
CR1 O7   O7   O 0 1 N N N 34.949 23.844 30.159 0.623  -1.052 2.606  O7   CR1 14 
CR1 C8   C8   C 0 1 N N N 37.584 23.781 30.764 0.331  -0.177 5.131  C8   CR1 15 
CR1 O8   O8   O 0 1 N N N 37.101 23.686 29.435 -0.242 0.472  3.966  O8   CR1 16 
CR1 H21  1H2  H 0 1 N N N 34.949 22.637 25.763 -1.655 1.402  -0.667 H21  CR1 17 
CR1 H1O2 H1O2 H 0 0 N N N 34.161 24.743 25.156 -2.842 0.196  0.877  H1O2 CR1 18 
CR1 H41  1H4  H 0 1 N N N 33.411 20.468 25.523 -0.005 1.248  -2.667 H41  CR1 19 
CR1 H51  1H5  H 0 1 N N N 31.553 21.485 27.807 1.126  -1.209 -1.254 H51  CR1 20 
CR1 H61  1H6  H 0 1 N N N 32.225 19.318 28.967 2.685  -0.230 -2.916 H61  CR1 21 
CR1 H62  2H6  H 0 1 N N N 31.225 19.079 27.631 2.456  1.375  -2.183 H62  CR1 22 
CR1 H11  1H1  H 0 1 N N N 33.261 23.368 28.247 -0.237 -1.083 0.399  H11  CR1 23 
CR1 H31  1H3  H 0 1 N N N 31.922 23.146 25.938 -1.329 -1.386 -1.870 H31  CR1 24 
CR1 H1O3 H1O3 H 0 0 N N N 32.098 22.309 23.739 -3.198 -0.203 -2.468 H1O3 CR1 25 
CR1 H1O4 H1O4 H 0 0 N N N 31.459 20.648 24.340 -0.377 -0.283 -4.332 H1O4 CR1 26 
CR1 H1N2 H1N2 H 0 0 N N N 36.162 22.529 27.612 -1.102 1.365  1.764  H1N2 CR1 27 
CR1 H1O6 H1O6 H 0 0 N N N 33.128 17.759 27.507 4.324  0.299  -1.404 H1O6 CR1 28 
CR1 H81  1H8  H 0 1 N N N 38.671 24.015 30.841 0.061  0.380  6.028  H81  CR1 29 
CR1 H82  2H8  H 0 1 N N N 36.983 24.519 31.344 -0.052 -1.194 5.206  H82  CR1 30 
CR1 H83  3H8  H 0 1 N N N 37.344 22.852 31.332 1.416  -0.205 5.033  H83  CR1 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 
CR1 C2 O2   SING N N 1  
CR1 C2 C1   SING N N 2  
CR1 C2 C3   SING N N 3  
CR1 C2 H21  SING N N 4  
CR1 O2 H1O2 SING N N 5  
CR1 C4 C5   SING N N 6  
CR1 C4 C3   SING N N 7  
CR1 C4 O4   SING N N 8  
CR1 C4 H41  SING N N 9  
CR1 C5 C6   SING N N 10 
CR1 C5 O5   SING N N 11 
CR1 C5 H51  SING N N 12 
CR1 C6 O6   SING N N 13 
CR1 C6 H61  SING N N 14 
CR1 C6 H62  SING N N 15 
CR1 C1 O5   SING N N 16 
CR1 C1 N2   SING N N 17 
CR1 C1 H11  SING N N 18 
CR1 C3 O3   SING N N 19 
CR1 C3 H31  SING N N 20 
CR1 O3 H1O3 SING N N 21 
CR1 O4 H1O4 SING N N 22 
CR1 N2 C7   SING N N 23 
CR1 N2 H1N2 SING N N 24 
CR1 O6 H1O6 SING N N 25 
CR1 C7 O7   DOUB N N 26 
CR1 C7 O8   SING N N 27 
CR1 C8 O8   SING N N 28 
CR1 C8 H81  SING N N 29 
CR1 C8 H82  SING N N 30 
CR1 C8 H83  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 
CR1 SMILES           ACDLabs              10.04 O=C(OC)NC1OC(C(O)C(O)C1O)CO                                                                                         
CR1 InChI            InChI                1.02b InChI=1/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1/f/h9H 
CR1 InChIKey         InChI                1.02b IZZJOGWXTFEDLL-QQNSCAHCDD                                                                                           
CR1 SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                   
CR1 SMILES           CACTVS               3.341 COC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                          
CR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                                 
CR1 SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)NC1C(C(C(C(O1)CO)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 
CR1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(methoxycarbonyl)-beta-D-glucopyranosylamine                                     
CR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate" 
# 
