data_BEU
# 
_chem_comp.id                                    BEU 
_chem_comp.name                                  N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-03 
_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                        216.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
BEU "C'"   "C'"   C 0 1 N N N 3.856 -11.601 1.632  -3.489 -0.455 -0.303 "C'"   BEU 1  
BEU "O1'"  "O1'"  O 0 1 N N N 3.678 -12.489 0.536  -3.789 -1.813 0.024  "O1'"  BEU 2  
BEU C1     C1     C 0 1 N N N 5.204 -11.856 2.278  -2.022 -0.196 -0.080 C1     BEU 3  
BEU C2     C2     C 0 1 N N N 5.236 -12.556 3.427  -1.291 -1.175 0.348  C2     BEU 4  
BEU C3     C3     C 0 1 N N R 6.542 -12.922 4.086  0.180  -1.067 0.626  C3     BEU 5  
BEU N3     N3     N 0 1 N N N 6.988 -14.213 3.542  0.862  -2.261 0.109  N3     BEU 6  
BEU C4     C4     C 0 1 N N S 7.623 -11.817 3.944  0.754  0.179  -0.052 C4     BEU 7  
BEU N4     N4     N 0 1 N N N 7.953 -11.188 5.227  2.117  0.419  0.431  N4     BEU 8  
BEU "C4'"  "C4'"  C 0 1 N N N 7.051 -10.595 6.019  3.157  -0.215 -0.146 "C4'"  BEU 9  
BEU "O4'"  "O4'"  O 0 1 N N N 5.882 -10.534 5.728  2.966  -0.983 -1.065 "O4'"  BEU 10 
BEU CM4    CM4    C 0 1 N N N 7.541 -10.014 7.302  4.558  0.032  0.350  CM4    BEU 11 
BEU C5     C5     C 0 1 N N R 7.321 -10.748 2.883  -0.136 1.377  0.300  C5     BEU 12 
BEU O5     O5     O 0 1 N N N 8.553 -10.195 2.407  0.466  2.581  -0.181 O5     BEU 13 
BEU C6     C6     C 0 1 N N R 6.506 -11.334 1.714  -1.497 1.179  -0.373 C6     BEU 14 
BEU O4     O4     O 0 1 N N N 6.280 -10.308 0.743  -2.416 2.153  0.127  O4     BEU 15 
BEU "H'C1" "1H'C" H 0 0 N N N 3.813 -10.562 1.272  -3.736 -0.271 -1.349 "H'C1" BEU 16 
BEU "H'C2" "2H'C" H 0 0 N N N 3.059 -11.768 2.371  -4.076 0.209  0.331  "H'C2" BEU 17 
BEU "H1'"  "H1'"  H 0 1 N N N 3.638 -11.991 -0.272 -4.718 -2.052 -0.096 "H1'"  BEU 18 
BEU H2     H2     H 0 1 N N N 4.308 -12.862 3.886  -1.769 -2.128 0.516  H2     BEU 19 
BEU H6     H6     H 0 1 N N N 7.042 -12.157 1.219  -1.393 1.304  -1.451 H6     BEU 20 
BEU H3     H3     H 0 1 N N N 6.381 -13.014 5.170  0.340  -0.997 1.702  H3     BEU 21 
BEU H3N1   1H3N   H 0 0 N N N 7.089 -14.140 2.550  0.509  -3.098 0.548  H3N1   BEU 22 
BEU H3N2   2H3N   H 0 0 N N N 7.867 -14.460 3.949  0.780  -2.318 -0.895 H3N2   BEU 23 
BEU H4     H4     H 0 1 N N N 8.506 -12.363 3.580  0.769  0.034  -1.133 H4     BEU 24 
BEU HA     HA     H 0 1 N N N 8.907 -11.203 5.528  2.270  1.033  1.166  HA     BEU 25 
BEU H5     H5     H 0 1 N N N 6.714 -9.955  3.343  -0.259 1.436  1.382  H5     BEU 26 
BEU HM41   1HM4   H 0 0 N N N 7.662 -10.816 8.046  4.532  0.746  1.174  HM41   BEU 27 
BEU HM42   2HM4   H 0 0 N N N 8.510 -9.521  7.135  4.991  -0.907 0.697  HM42   BEU 28 
BEU HM43   3HM4   H 0 0 N N N 6.813 -9.277  7.672  5.166  0.434  -0.460 HM43   BEU 29 
BEU HB     HB     H 0 1 N N N 8.503 -10.073 1.466  -0.046 3.379  0.009  HB     BEU 30 
BEU HC     HC     H 0 1 N N N 6.230 -9.465  1.178  -3.300 2.095  -0.261 HC     BEU 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 
BEU "C'"  "O1'"  SING N N 1  
BEU "C'"  C1     SING N N 2  
BEU "C'"  "H'C1" SING N N 3  
BEU "C'"  "H'C2" SING N N 4  
BEU "O1'" "H1'"  SING N N 5  
BEU C1    C2     DOUB N N 6  
BEU C1    C6     SING N N 7  
BEU C2    C3     SING N N 8  
BEU C2    H2     SING N N 9  
BEU C3    N3     SING N N 10 
BEU C3    C4     SING N N 11 
BEU C3    H3     SING N N 12 
BEU N3    H3N1   SING N N 13 
BEU N3    H3N2   SING N N 14 
BEU C4    N4     SING N N 15 
BEU C4    C5     SING N N 16 
BEU C4    H4     SING N N 17 
BEU N4    "C4'"  SING N N 18 
BEU N4    HA     SING N N 19 
BEU "C4'" "O4'"  DOUB N N 20 
BEU "C4'" CM4    SING N N 21 
BEU CM4   HM41   SING N N 22 
BEU CM4   HM42   SING N N 23 
BEU CM4   HM43   SING N N 24 
BEU C5    O5     SING N N 25 
BEU C5    C6     SING N N 26 
BEU C5    H5     SING N N 27 
BEU O5    HB     SING N N 28 
BEU C6    O4     SING N N 29 
BEU C6    H6     SING N N 30 
BEU O4    HC     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 
BEU SMILES           ACDLabs              10.04 O=C(NC1C(C=C(C(O)C1O)CO)N)C                                                                                              
BEU InChI            InChI                1.02b InChI=1/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1/f/h11H 
BEU InChIKey         InChI                1.02b WWUMIYBLWZAJTD-MGHFKPLSDY                                                                                                
BEU SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](N)C=C(CO)[C@@H](O)[C@@H]1O                                                                            
BEU SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](N)C=C(CO)[CH](O)[CH]1O                                                                                  
BEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]1[C@@H](C=C([C@H]([C@@H]1O)O)CO)N                                                                            
BEU SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C=C(C(C1O)O)CO)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 
BEU "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide  
BEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)-1-cyclohex-3-enyl]ethanamide 
# 
