data_A6P
# 
_chem_comp.id                                    A6P 
_chem_comp.name                                  6-O-phosphono-alpha-D-allopyranose 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C6 H13 O9 P" 
_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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A6P 
_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        2VVO 
_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 
A6P C1   C1   C 0 1 N N S 34.306 8.846  -11.508 -2.188 1.467  -0.252 C1   A6P 1  
A6P C2   C2   C 0 1 N N R 34.598 7.767  -10.435 -3.229 0.477  -0.780 C2   A6P 2  
A6P C3   C3   C 0 1 N N R 34.245 8.237  -9.025  -2.961 -0.905 -0.176 C3   A6P 3  
A6P C4   C4   C 0 1 N N S 34.687 9.676  -8.730  -1.529 -1.329 -0.516 C4   A6P 4  
A6P C5   C5   C 0 1 N N R 34.304 10.631 -9.857  -0.554 -0.269 0.002  C5   A6P 5  
A6P C6   C6   C 0 1 N N N 34.887 12.020 -9.623  0.875  -0.656 -0.386 C6   A6P 6  
A6P O1   O1   O 0 1 N N N 32.915 8.963  -11.779 -2.317 1.583  1.166  O1   A6P 7  
A6P O2   O2   O 0 1 N N N 33.902 6.522  -10.671 -4.537 0.915  -0.409 O2   A6P 8  
A6P O3   O3   O 0 1 N N N 32.820 8.064  -8.771  -3.117 -0.844 1.243  O3   A6P 9  
A6P O4   O4   O 0 1 N N N 34.063 10.120 -7.523  -1.243 -2.585 0.104  O4   A6P 10 
A6P O5   O5   O 0 1 N N N 34.798 10.133 -11.104 -0.878 0.997  -0.575 O5   A6P 11 
A6P O6   O6   O 0 1 N N N 34.489 12.874 -10.709 1.794  0.271  0.196  O6   A6P 12 
A6P P    P    P 0 1 N N N 34.806 14.464 -10.706 3.388  0.167  -0.005 P    A6P 13 
A6P O1P  O1P  O 0 1 N N N 34.144 15.003 -9.456  3.930  -1.183 0.686  O1P  A6P 14 
A6P O2P  O2P  O 0 1 N N N 36.276 14.559 -10.647 3.703  0.143  -1.451 O2P  A6P 15 
A6P O3P  O3P  O 0 1 N N N 34.194 15.010 -11.974 4.099  1.441  0.678  O3P  A6P 16 
A6P H1   H1   H 0 1 N N N 34.826 8.517  -12.420 -2.349 2.443  -0.712 H1   A6P 17 
A6P H2   H2   H 0 1 N N N 35.681 7.595  -10.516 -3.158 0.419  -1.867 H2   A6P 18 
A6P HA   HA   H 0 1 N N N 32.434 8.989  -10.960 -1.688 2.195  1.570  HA   A6P 19 
A6P H3   H3   H 0 1 N N N 34.815 7.600  -8.333  -3.664 -1.627 -0.591 H3   A6P 20 
A6P HB   HB   H 0 1 N N N 33.749 6.416  -11.603 -4.773 1.787  -0.754 HB   A6P 21 
A6P H4   H4   H 0 1 N N N 35.783 9.678  -8.633  -1.424 -1.424 -1.597 H4   A6P 22 
A6P HC   HC   H 0 1 N N N 32.667 8.026  -7.834  -4.000 -0.574 1.531  HC   A6P 23 
A6P H5   H5   H 0 1 N N N 33.206 10.701 -9.880  -0.630 -0.204 1.088  H5   A6P 24 
A6P HD   HD   H 0 1 N N N 34.720 10.218 -6.844  -1.827 -3.303 -0.175 HD   A6P 25 
A6P H6C1 1H6C H 0 0 N N N 34.510 12.426 -8.673  1.091  -1.660 -0.021 H6C1 A6P 26 
A6P H6C2 2H6C H 0 0 N N N 35.984 11.963 -9.574  0.975  -0.634 -1.471 H6C2 A6P 27 
A6P H1P  H1P  H 0 1 N N N 34.797 15.116 -8.775  3.758  -1.235 1.636  H1P  A6P 28 
A6P H3P  H3P  H 0 1 N N N 33.259 15.125 -11.851 5.062  1.445  0.595  H3P  A6P 29 
# 
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 
A6P C1  C2   SING N N 1  
A6P C1  O1   SING N N 2  
A6P C1  O5   SING N N 3  
A6P C2  C3   SING N N 4  
A6P C2  O2   SING N N 5  
A6P C3  C4   SING N N 6  
A6P C3  O3   SING N N 7  
A6P C4  C5   SING N N 8  
A6P C4  O4   SING N N 9  
A6P C5  C6   SING N N 10 
A6P C5  O5   SING N N 11 
A6P C6  O6   SING N N 12 
A6P O6  P    SING N N 13 
A6P P   O1P  SING N N 14 
A6P P   O2P  DOUB N N 15 
A6P P   O3P  SING N N 16 
A6P C1  H1   SING N N 17 
A6P C2  H2   SING N N 18 
A6P O1  HA   SING N N 19 
A6P C3  H3   SING N N 20 
A6P O2  HB   SING N N 21 
A6P C4  H4   SING N N 22 
A6P O3  HC   SING N N 23 
A6P C5  H5   SING N N 24 
A6P O4  HD   SING N N 25 
A6P C6  H6C1 SING N N 26 
A6P C6  H6C2 SING N N 27 
A6P O1P H1P  SING N N 28 
A6P O3P H3P  SING N N 29 
# 
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 
A6P SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O                                                                                       
A6P InChI            InChI                1.02b InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/f/h11-12H 
A6P InChIKey         InChI                1.02b NBSCHQHZLSJFNQ-PDTRSYSQDR                                                                                           
A6P SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O                                                               
A6P SMILES           CACTVS               3.341 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
A6P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O                                                              
A6P SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)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 
A6P "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-alpha-D-allopyranose                                            
A6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate" 
# 
