data_AMF
# 
_chem_comp.id                                    AMF 
_chem_comp.name                                  "(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H28 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                     2009-04-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        332.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AMF 
_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                  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 
AMF O4   O4   O 0 1 N N N 0.734  7.524 14.328 -5.014 1.429  1.519  O4   AMF 1  
AMF C4   C4   C 0 1 N N R 1.628  6.638 13.633 -3.958 0.572  1.078  C4   AMF 2  
AMF C5   C5   C 0 1 N N S 0.951  6.297 12.312 -3.246 1.210  -0.118 C5   AMF 3  
AMF C6   C6   C 0 1 N N N 0.585  7.500 11.418 -2.580 2.521  0.293  C6   AMF 4  
AMF S1   S1   S 0 1 N N N 0.663  7.000 9.710  -0.846 2.327  -0.219 S1   AMF 5  
AMF C3   C3   C 0 1 N N S 1.822  5.331 14.387 -4.539 -0.779 0.650  C3   AMF 6  
AMF O3   O3   O 0 1 N N N 2.370  5.530 15.677 -5.243 -1.362 1.749  O3   AMF 7  
AMF C2   C2   C 0 1 N N R 2.869  4.470 13.668 -3.411 -1.716 0.216  C2   AMF 8  
AMF O2   O2   O 0 1 N N N 2.767  3.118 14.162 -3.956 -2.995 -0.115 O2   AMF 9  
AMF C1   C1   C 0 1 N N S 2.709  4.414 12.128 -2.699 -1.134 -1.009 C1   AMF 10 
AMF O1   O1   O 0 1 N N N 4.023  4.413 11.534 -1.545 -1.918 -1.317 O1   AMF 11 
AMF N1   N1   N 0 1 N N N 1.881  5.457 11.539 -2.289 0.258  -0.671 N1   AMF 12 
AMF C7   C7   C 0 1 N N N 1.622  5.588 10.105 -1.017 0.689  -0.851 C7   AMF 13 
AMF N2   N2   N 0 1 N N N 2.616  5.111 9.172  -0.058 -0.004 -1.401 N2   AMF 14 
AMF C8   C8   C 0 1 N N N 2.412  5.370 7.747  1.282  0.573  -1.529 C8   AMF 15 
AMF C9   C9   C 0 1 N N N 3.627  6.056 7.153  2.265  -0.224 -0.669 C9   AMF 16 
AMF C10  C10  C 0 1 N N N 3.591  6.071 5.623  3.665  0.378  -0.802 C10  AMF 17 
AMF C11  C11  C 0 1 N N N 4.853  6.794 5.143  4.647  -0.419 0.058  C11  AMF 18 
AMF C12  C12  C 0 1 N N N 4.903  6.811 3.621  6.047  0.183  -0.075 C12  AMF 19 
AMF C13  C13  C 0 1 N N N 6.354  6.960 3.152  7.029  -0.614 0.785  C13  AMF 20 
AMF C14  C14  C 0 1 N N N 6.395  7.884 1.946  8.429  -0.012 0.652  C14  AMF 21 
AMF C15  C15  C 0 1 N N N 7.810  8.404 1.771  9.412  -0.809 1.512  C15  AMF 22 
AMF H4   H4   H 0 1 N N N 1.086  7.719 15.188 -5.510 1.084  2.274  H4   AMF 23 
AMF HA   HA   H 0 1 N N N 2.607  7.125 13.517 -3.246 0.423  1.890  HA   AMF 24 
AMF H5   H5   H 0 1 N N N 0.003  5.808 12.580 -3.991 1.429  -0.882 H5   AMF 25 
AMF H3   H3   H 0 1 N N N 0.826  4.867 14.443 -5.227 -0.630 -0.182 H3   AMF 26 
AMF H61C H61C H 0 0 N N N -0.433 7.841 11.657 -3.039 3.361  -0.227 H61C AMF 27 
AMF H62C H62C H 0 0 N N N 1.292  8.323 11.596 -2.647 2.660  1.372  H62C AMF 28 
AMF HB   HB   H 0 1 N N N 3.317  5.575 15.616 -5.639 -2.222 1.550  HB   AMF 29 
AMF H2   H2   H 0 1 N N N 3.842  4.938 13.876 -2.697 -1.826 1.032  H2   AMF 30 
AMF HC   HC   H 0 1 N N N 2.745  2.514 13.429 -3.296 -3.642 -0.399 HC   AMF 31 
AMF H81C H81C H 0 0 N N N 2.247  4.415 7.227  1.597  0.533  -2.572 H81C AMF 32 
AMF H82C H82C H 0 0 N N N 1.537  6.026 7.626  1.265  1.610  -1.194 H82C AMF 33 
AMF H91C H91C H 0 0 N N N 3.654  7.095 7.513  1.950  -0.185 0.374  H91C AMF 34 
AMF H92C H92C H 0 0 N N N 4.520  5.496 7.466  2.282  -1.262 -1.004 H92C AMF 35 
AMF H101 H101 H 0 0 N N N 2.693  6.600 5.270  3.980  0.338  -1.845 H101 AMF 36 
AMF H102 H102 H 0 0 N N N 3.557  5.046 5.226  3.647  1.415  -0.467 H102 AMF 37 
AMF H111 H111 H 0 0 N N N 4.842  7.829 5.517  4.332  -0.380 1.101  H111 AMF 38 
AMF H112 H112 H 0 0 N N N 5.738  6.264 5.526  4.664  -1.456 -0.277 H112 AMF 39 
AMF H121 H121 H 0 0 N N N 4.489  5.869 3.232  6.362  0.144  -1.118 H121 AMF 40 
AMF H122 H122 H 0 0 N N N 4.311  7.659 3.247  6.030  1.220  0.260  H122 AMF 41 
AMF H131 H131 H 0 0 N N N 6.962  7.386 3.964  6.714  -0.575 1.828  H131 AMF 42 
AMF H132 H132 H 0 0 N N N 6.757  5.974 2.877  7.047  -1.651 0.450  H132 AMF 43 
AMF H141 H141 H 0 0 N N N 6.091  7.330 1.046  8.744  -0.051 -0.391 H141 AMF 44 
AMF H142 H142 H 0 0 N N N 5.705  8.727 2.100  8.412  1.025  0.987  H142 AMF 45 
AMF H151 H151 H 0 0 N N N 8.025  8.530 0.700  9.097  -0.770 2.555  H151 AMF 46 
AMF H152 H152 H 0 0 N N N 7.910  9.373 2.281  9.429  -1.846 1.177  H152 AMF 47 
AMF H153 H153 H 0 0 N N N 8.521  7.686 2.205  10.409 -0.380 1.418  H153 AMF 48 
AMF H154 H154 H 0 0 N N N 3.943  4.413 10.587 -1.740 -2.844 -1.518 H154 AMF 49 
AMF H155 H155 H 0 0 N N N 2.159  3.487 11.909 -3.378 -1.124 -1.862 H155 AMF 50 
# 
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 
AMF C10 C11  SING N N 1  
AMF C11 C12  SING N N 2  
AMF C12 C13  SING N N 3  
AMF C13 C14  SING N N 4  
AMF C14 C15  SING N N 5  
AMF O4  H4   SING N N 6  
AMF C4  HA   SING N N 7  
AMF C5  H5   SING N N 8  
AMF C3  H3   SING N N 9  
AMF C6  H61C SING N N 10 
AMF C6  H62C SING N N 11 
AMF O3  HB   SING N N 12 
AMF C2  H2   SING N N 13 
AMF O2  HC   SING N N 14 
AMF C8  H81C SING N N 15 
AMF C8  H82C SING N N 16 
AMF C9  H91C SING N N 17 
AMF C9  H92C SING N N 18 
AMF C10 H101 SING N N 19 
AMF C10 H102 SING N N 20 
AMF C11 H111 SING N N 21 
AMF C11 H112 SING N N 22 
AMF C12 H121 SING N N 23 
AMF C12 H122 SING N N 24 
AMF C13 H131 SING N N 25 
AMF C13 H132 SING N N 26 
AMF C14 H141 SING N N 27 
AMF C14 H142 SING N N 28 
AMF C15 H151 SING N N 29 
AMF C15 H152 SING N N 30 
AMF C15 H153 SING N N 31 
AMF O1  H154 SING N N 32 
AMF C1  H155 SING N N 33 
AMF O4  C4   SING N N 34 
AMF C4  C5   SING N N 35 
AMF C5  C6   SING N N 36 
AMF C6  S1   SING N N 37 
AMF C4  C3   SING N N 38 
AMF C3  O3   SING N N 39 
AMF C3  C2   SING N N 40 
AMF C2  O2   SING N N 41 
AMF C2  C1   SING N N 42 
AMF C1  O1   SING N N 43 
AMF C5  N1   SING N N 44 
AMF C1  N1   SING N N 45 
AMF S1  C7   SING N N 46 
AMF N1  C7   SING N N 47 
AMF C7  N2   DOUB N N 48 
AMF N2  C8   SING N N 49 
AMF C8  C9   SING N N 50 
AMF C9  C10  SING N N 51 
# 
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 
AMF SMILES           ACDLabs              10.04 "N(=C1\SCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC"                                                                                                           
AMF SMILES_CANONICAL CACTVS               3.352 "CCCCCCCCN=C1SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12"                                                                                      
AMF SMILES           CACTVS               3.352 "CCCCCCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12"                                                                                              
AMF SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCN=C1N2[C@H](CS1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O"                                                                                       
AMF SMILES           "OpenEye OEToolkits" 1.6.1 "CCCCCCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O"                                                                                                             
AMF InChI            InChI                1.03  "InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1" 
AMF InChIKey         InChI                1.03  HXWFEIXEWVGTGU-KRIYVDMXSA-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 
AMF "SYSTEMATIC NAME" ACDLabs              10.04 "(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol"           
AMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S,6R,7S,8R,8aS)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[4,3-f]pyridine-5,6,7,8-tetrol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AMF "Create component"  2009-04-07 EBI  
AMF "Modify descriptor" 2011-06-04 RCSB 
# 
