data_AHM
# 
_chem_comp.id                                    AHM 
_chem_comp.name                                  2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O11 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        324.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AHM 
_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        1FBF 
_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 
AHM P1   P1   P 0 1 N N N 40.586 89.032 26.093 -1.181 -0.098 -4.059 P1   AHM 1  
AHM O1P  O1P  O 0 1 N N N 41.669 90.045 26.166 -0.907 -1.541 -4.243 O1P  AHM 2  
AHM O2P  O2P  O 0 1 N N N 40.938 87.606 25.800 -2.743 0.188  -4.321 O2P  AHM 3  
AHM O3P  O3P  O 0 1 N N N 39.786 89.127 27.470 -0.296 0.752  -5.101 O3P  AHM 4  
AHM O1   O1   O 0 1 N N N 39.507 89.428 24.983 -0.801 0.332  -2.555 O1   AHM 5  
AHM C1   C1   C 0 1 N N N 38.645 90.553 25.151 0.590  0.054  -2.385 C1   AHM 6  
AHM C2   C2   C 0 1 N N R 37.235 90.055 25.405 1.018  0.443  -0.969 C2   AHM 7  
AHM C3   C3   C 0 1 N N S 36.137 90.796 24.641 2.508  0.086  -0.736 C3   AHM 8  
AHM O3   O3   O 0 1 N N N 36.051 90.291 23.330 3.365  1.145  -1.169 O3   AHM 9  
AHM C4   C4   C 0 1 N N S 34.910 90.551 25.529 2.539  -0.062 0.808  C4   AHM 10 
AHM O4   O4   O 0 1 N N N 33.909 91.572 25.497 3.570  -0.965 1.212  O4   AHM 11 
AHM C5   C5   C 0 1 N N R 35.525 90.470 26.951 1.142  -0.646 1.109  C5   AHM 12 
AHM O5   O5   O 0 1 N N N 36.931 90.288 26.772 0.292  -0.329 0.000  O5   AHM 13 
AHM C6   C6   C 0 1 N N N 34.952 89.340 27.757 0.583  -0.021 2.389  C6   AHM 14 
AHM O6   O6   O 0 1 N N N 34.188 89.903 28.822 -0.709 -0.566 2.660  O6   AHM 15 
AHM P2   P2   P 0 1 N N N 32.753 89.271 29.248 -1.234 0.131  4.013  P2   AHM 16 
AHM O4P  O4P  O 0 1 N N N 32.896 87.756 29.230 -1.314 1.596  3.813  O4P  AHM 17 
AHM O5P  O5P  O 0 1 N N N 31.708 89.760 28.254 -2.694 -0.439 4.379  O5P  AHM 18 
AHM O6P  O6P  O 0 1 N N N 32.546 89.866 30.627 -0.214 -0.191 5.215  O6P  AHM 19 
AHM HOP2 2HOP H 0 0 N N N 40.245 86.958 25.753 -2.928 -0.082 -5.231 HOP2 AHM 20 
AHM HOP3 3HOP H 0 0 N N N 39.093 88.479 27.423 -0.504 1.684  -4.948 HOP3 AHM 21 
AHM H11  1H1  H 0 1 N N N 38.698 91.262 24.292 1.167  0.629  -3.110 H11  AHM 22 
AHM H12  2H1  H 0 1 N N N 39.001 91.247 25.947 0.769  -1.009 -2.540 H12  AHM 23 
AHM H2   H2   H 0 1 N N N 37.238 88.988 25.082 0.855  1.507  -0.804 H2   AHM 24 
AHM H3   H3   H 0 1 N N N 36.293 91.888 24.481 2.769  -0.851 -1.226 H3   AHM 25 
AHM HO3  HO3  H 0 1 N N N 35.369 90.751 22.855 4.268  0.882  -0.946 HO3  AHM 26 
AHM H4   H4   H 0 1 N N N 34.362 89.644 25.181 2.666  0.907  1.289  H4   AHM 27 
AHM HO4  HO4  H 0 1 N N N 33.149 91.420 26.047 4.408  -0.583 0.916  HO4  AHM 28 
AHM H5   H5   H 0 1 N N N 35.293 91.401 27.519 1.210  -1.727 1.226  H5   AHM 29 
AHM H61  1H6  H 0 1 N N N 35.731 88.627 28.115 1.251  -0.238 3.222  H61  AHM 30 
AHM H62  2H6  H 0 1 N N N 34.366 88.622 27.138 0.502  1.058  2.261  H62  AHM 31 
AHM HOP5 5HOP H 0 0 N N N 30.869 89.391 28.503 -2.971 0.003  5.193  HOP5 AHM 32 
AHM HOP6 6HOP H 0 0 N N N 31.707 89.497 30.876 -0.191 -1.153 5.312  HOP6 AHM 33 
# 
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 
AHM P1  O1P  DOUB N N 1  
AHM P1  O2P  SING N N 2  
AHM P1  O3P  SING N N 3  
AHM P1  O1   SING N N 4  
AHM O2P HOP2 SING N N 5  
AHM O3P HOP3 SING N N 6  
AHM O1  C1   SING N N 7  
AHM C1  C2   SING N N 8  
AHM C1  H11  SING N N 9  
AHM C1  H12  SING N N 10 
AHM C2  C3   SING N N 11 
AHM C2  O5   SING N N 12 
AHM C2  H2   SING N N 13 
AHM C3  O3   SING N N 14 
AHM C3  C4   SING N N 15 
AHM C3  H3   SING N N 16 
AHM O3  HO3  SING N N 17 
AHM C4  O4   SING N N 18 
AHM C4  C5   SING N N 19 
AHM C4  H4   SING N N 20 
AHM O4  HO4  SING N N 21 
AHM C5  O5   SING N N 22 
AHM C5  C6   SING N N 23 
AHM C5  H5   SING N N 24 
AHM C6  O6   SING N N 25 
AHM C6  H61  SING N N 26 
AHM C6  H62  SING N N 27 
AHM O6  P2   SING N N 28 
AHM P2  O4P  DOUB N N 29 
AHM P2  O5P  SING N N 30 
AHM P2  O6P  SING N N 31 
AHM O5P HOP5 SING N N 32 
AHM O6P HOP6 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 
AHM SMILES           ACDLabs              10.04 O=P(OCC1OC(C(O)C1O)COP(=O)(O)O)(O)O                                                                                                           
AHM InChI            InChI                1.02b InChI=1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4-,5-,6-/m1/s1/f/h9-10,12-13H 
AHM InChIKey         InChI                1.02b WSMBXSQDFPTODV-RIIMKWKKDV                                                                                                                     
AHM SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O                                                                                     
AHM SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O                                                                                           
AHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O                                                                                     
AHM SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=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 
AHM "SYSTEMATIC NAME" ACDLabs              10.04 2,5-anhydro-1,6-di-O-phosphono-D-mannitol                                                    
AHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
