data_NHT
# 
_chem_comp.id                                    NHT 
_chem_comp.name                                  (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C9 H16 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-10 
_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                        248.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHT 
_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        2VVN 
_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 
NHT C1   C1   C 0 1 N N R 6.393 -12.141 4.210  0.198  -0.446 1.219  C1   NHT 1  
NHT C2   C2   C 0 1 N N R 7.812 -11.789 3.803  0.025  1.040  0.937  C2   NHT 2  
NHT C3   C3   C 0 1 N N R 7.618 -10.684 2.730  0.944  1.582  -0.146 C3   NHT 3  
NHT C4   C4   C 0 1 N N S 6.565 -11.070 1.653  2.323  0.935  -0.103 C4   NHT 4  
NHT C5   C5   C 0 1 N N R 5.223 -11.294 2.335  2.142  -0.584 -0.220 C5   NHT 5  
NHT C6   C6   C 0 1 N N N 4.072 -11.709 1.412  3.510  -1.267 -0.275 C6   NHT 6  
NHT C7   C7   C 0 1 N N N 7.590 -10.614 5.908  -2.108 0.305  0.197  C7   NHT 7  
NHT C10  C10  C 0 1 N N N 7.711 -9.054  9.265  -5.618 -0.453 -0.868 C10  NHT 8  
NHT N2   N2   N 0 1 N N N 8.381 -11.059 4.960  -1.362 1.297  0.554  N2   NHT 9  
NHT O3   O3   O 0 1 N N N 8.833 -10.256 2.090  1.087  2.993  0.030  O3   NHT 10 
NHT O4   O4   O 0 1 N N N 6.358 -10.028 0.677  3.114  1.412  -1.194 O4   NHT 11 
NHT O5   O5   O 0 1 N N N 5.424 -12.382 3.201  1.438  -1.016 0.924  O5   NHT 12 
NHT N1   N1   N 0 1 N N N 7.982 -9.904  6.946  -3.437 0.388  -0.148 N1   NHT 13 
NHT O6   O6   O 0 1 N N N 4.451 -12.882 0.697  3.333  -2.674 -0.455 O6   NHT 14 
NHT S1   S1   S 0 1 N N N 5.922 -11.174 5.644  -1.141 -1.183 0.223  S1   NHT 15 
NHT C9   C9   C 0 1 N N N 7.034 -9.516  7.988  -4.170 -0.820 -0.535 C9   NHT 16 
NHT H6   H6   H 0 1 N N N 4.535 -12.677 -0.227 4.160  -3.172 -0.499 H6   NHT 17 
NHT H6C1 1H6C H 0 0 N N N 3.856 -10.897 0.702  4.084  -0.864 -1.109 H6C1 NHT 18 
NHT H6C2 2H6C H 0 0 N N N 3.171 -11.913 2.010  4.045  -1.084 0.656  H6C2 NHT 19 
NHT H5   H5   H 0 1 N N N 4.932 -10.339 2.797  1.572  -0.823 -1.117 H5   NHT 20 
NHT H4   H4   H 0 1 N N N 6.945 -11.969 1.146  2.814  1.177  0.840  H4   NHT 21 
NHT H1   H1   H 0 1 N N N 6.411 -13.195 4.524  -0.023 -0.624 2.272  H1   NHT 22 
NHT HA   HA   H 0 1 N N N 6.312 -9.187  1.116  4.005  1.039  -1.226 HA   NHT 23 
NHT H3   H3   H 0 1 N N N 7.240 -9.827  3.307  0.495  1.390  -1.120 H3   NHT 24 
NHT HB   HB   H 0 1 N N N 8.684 -10.162 1.157  1.660  3.415  -0.624 HB   NHT 25 
NHT H2   H2   H 0 1 N N N 8.413 -12.654 3.485  0.233  1.590  1.854  H2   NHT 26 
NHT H9C1 1H9C H 0 0 N N N 6.419 -8.689  7.604  -4.156 -1.533 0.288  H9C1 NHT 27 
NHT H9C2 2H9C H 0 0 N N N 6.433 -10.404 8.235  -3.699 -1.266 -1.411 H9C2 NHT 28 
NHT H8   H8   H 0 1 N N N 8.791 -8.942  9.088  -6.090 -0.006 0.008  H8   NHT 29 
NHT H11  H11  H 0 1 N N N 7.288 -8.087  9.575  -5.632 0.261  -1.691 H11  NHT 30 
NHT H12  H12  H 0 1 N N N 7.545 -9.798  10.058 -6.164 -1.351 -1.156 H12  NHT 31 
NHT H13  H13  H 0 1 N N N 8.940 -9.627  7.022  -3.888 1.246  -0.135 H13  NHT 32 
# 
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 
NHT O6  C6   SING N N 1  
NHT C6  C5   SING N N 2  
NHT C5  O5   SING N N 3  
NHT C5  C4   SING N N 4  
NHT O5  C1   SING N N 5  
NHT C4  O4   SING N N 6  
NHT C4  C3   SING N N 7  
NHT C3  O3   SING N N 8  
NHT C3  C2   SING N N 9  
NHT C2  N2   SING N N 10 
NHT C2  C1   SING N N 11 
NHT N2  C7   DOUB N N 12 
NHT C1  S1   SING N N 13 
NHT S1  C7   SING N N 14 
NHT C7  N1   SING N N 15 
NHT N1  C9   SING N N 16 
NHT C9  C10  SING N N 17 
NHT O6  H6   SING N N 18 
NHT C6  H6C1 SING N N 19 
NHT C6  H6C2 SING N N 20 
NHT C5  H5   SING N N 21 
NHT C4  H4   SING N N 22 
NHT C1  H1   SING N N 23 
NHT O4  HA   SING N N 24 
NHT C3  H3   SING N N 25 
NHT O3  HB   SING N N 26 
NHT C2  H2   SING N N 27 
NHT C9  H9C1 SING N N 28 
NHT C9  H9C2 SING N N 29 
NHT C10 H8   SING N N 30 
NHT C10 H11  SING N N 31 
NHT C10 H12  SING N N 32 
NHT N1  H13  SING N N 33 
# 
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 
NHT SMILES           ACDLabs              10.04 N1=C(SC2OC(C(O)C(O)C12)CO)NCC                                                                                               
NHT InChI            InChI                1.02b InChI=1/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1/f/h10H 
NHT InChIKey         InChI                1.02b PPAIMZHKIXDJRN-XXWFYTGCDL                                                                                                   
NHT SMILES_CANONICAL CACTVS               3.341 CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1                                                                         
NHT SMILES           CACTVS               3.341 CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1                                                                                  
NHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O                                                                          
NHT SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1=NC2C(C(C(OC2S1)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 
NHT "SYSTEMATIC NAME" ACDLabs              10.04 (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol 
NHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aR,5R,6S,7R,7aR)-2-ethylamino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol   
# 
