data_ALI
# 
_chem_comp.id                                    ALI 
_chem_comp.name                                  "METHYL N-ACETYL ALLOSAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-10 
_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                        200.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALI 
_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        1HKM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ALI C1   C1   C 0 1 N N S 8.794  66.606 1.202  -0.274 1.240  0.018  C1   ALI 1  
ALI C2   C2   C 0 1 N N R 7.420  67.320 1.156  1.146  0.811  -0.447 C2   ALI 2  
ALI C3   C3   C 0 1 N N R 6.388  66.229 0.863  1.699  -0.090 0.661  C3   ALI 3  
ALI C4   C4   C 0 1 N N R 7.131  65.195 0.018  0.514  -0.535 1.528  C4   ALI 4  
ALI C5   C5   C 0 1 N N R 8.458  65.177 0.767  -0.750 0.090  0.924  C5   ALI 5  
ALI C6   C6   C 0 1 N N N 9.592  64.507 -0.016 -1.649 0.634  2.036  C6   ALI 6  
ALI C7   C7   C 0 1 N N N 8.288  67.410 3.259  -0.361 0.262  -2.026 C7   ALI 7  
ALI C8   C8   C 0 1 N N N 9.444  67.311 5.260  -0.274 -1.170 -3.826 C8   ALI 8  
ALI N2   N2   N 0 1 N N N 7.288  67.828 2.511  0.858  0.014  -1.652 N2   ALI 9  
ALI N7   N7   N 0 1 N N N 8.422  67.755 4.545  -0.942 -0.323 -3.113 N7   ALI 10 
ALI O3   O3   O 0 1 N N N 5.308  66.782 0.106  2.637  0.636  1.457  O3   ALI 11 
ALI O4   O4   O 0 1 N N N 6.551  63.872 -0.035 0.405  -1.960 1.514  O4   ALI 12 
ALI O6   O6   O 0 1 N N N 9.825  65.214 -1.228 -2.068 -0.440 2.880  O6   ALI 13 
ALI O7   O7   O 0 1 N N N 9.187  66.613 2.614  -0.999 1.154  -1.239 O7   ALI 14 
ALI H1   H1   H 0 1 N N N 9.590  67.050 0.586  -0.322 2.224  0.485  H1   ALI 15 
ALI H2   H2   H 0 1 N N N 7.302  68.119 0.409  1.796  1.661  -0.655 H2   ALI 16 
ALI H3   H3   H 0 1 N N N 5.970  65.793 1.782  2.185  -0.962 0.221  H3   ALI 17 
ALI HA   HA   H 0 1 N N N 7.149  65.460 -1.049 0.650  -0.184 2.551  HA   ALI 18 
ALI H5   H5   H 0 1 N N N 8.348  64.545 1.661  -1.291 -0.651 0.335  H5   ALI 19 
ALI H6C1 1H6C H 0 0 N N N 10.509 64.513 0.592  -2.524 1.111  1.594  H6C1 ALI 20 
ALI H6C2 2H6C H 0 0 N N N 9.308  63.470 -0.250 -1.096 1.365  2.626  H6C2 ALI 21 
ALI H8C1 1H8C H 0 0 N N N 10.167 66.675 4.814  -0.734 -1.634 -4.687 H8C1 ALI 22 
ALI H8C2 2H8C H 0 0 N N N 9.540  67.591 6.279  0.744  -1.415 -3.561 H8C2 ALI 23 
ALI HB   HB   H 0 1 N N N 4.763  66.049 -0.276 2.950  0.030  2.143  HB   ALI 24 
ALI H4   H4   H 0 1 N N N 5.564  63.944 -0.032 1.221  -2.306 1.902  H4   ALI 25 
ALI H6   H6   H 0 1 N N N 8.958  65.455 -1.642 -2.630 -0.054 3.565  H6   ALI 26 
# 
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 
ALI C1 C2   SING N N 1  
ALI C1 C5   SING N N 2  
ALI C1 O7   SING N N 3  
ALI C1 H1   SING N N 4  
ALI C2 C3   SING N N 5  
ALI C2 N2   SING N N 6  
ALI C2 H2   SING N N 7  
ALI C3 C4   SING N N 8  
ALI C3 O3   SING N N 9  
ALI C3 H3   SING N N 10 
ALI C4 C5   SING N N 11 
ALI C4 O4   SING N N 12 
ALI C4 HA   SING N N 13 
ALI C5 C6   SING N N 14 
ALI C5 H5   SING N N 15 
ALI C6 O6   SING N N 16 
ALI C6 H6C1 SING N N 17 
ALI C6 H6C2 SING N N 18 
ALI C7 N2   DOUB N N 19 
ALI C7 N7   SING N N 20 
ALI C7 O7   SING N N 21 
ALI C8 N7   DOUB N N 22 
ALI C8 H8C1 SING N N 23 
ALI C8 H8C2 SING N N 24 
ALI O3 HB   SING N N 25 
ALI O4 H4   SING N N 26 
ALI O6 H6   SING N N 27 
# 
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 
ALI SMILES           ACDLabs              10.04 N1=C(\N=C)OC2C1C(O)C(O)C2CO                                                                     
ALI InChI            InChI                1.02b InChI=1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1 
ALI InChIKey         InChI                1.02b YJMIXNAZGREWGZ-GKHCUFPYBV                                                                       
ALI SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C                                               
ALI SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C                                                       
ALI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O                                               
ALI SMILES           "OpenEye OEToolkits" 1.5.0 C=NC1=NC2C(C(C(C2O1)CO)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 
ALI "SYSTEMATIC NAME" ACDLabs              10.04 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol 
ALI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol 
# 
