data_M7P
# 
_chem_comp.id                                    M7P 
_chem_comp.name                                  D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-20 
_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                        290.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M7P 
_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        1X92 
_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 
M7P O10 O10 O 0 1 N N N 40.627 -31.535 0.713  5.204  0.515  0.563  O10 M7P 1  
M7P P   P   P 0 1 N N N 39.029 -31.398 0.757  3.845  -0.170 0.040  P   M7P 2  
M7P O8  O8  O 0 1 N N N 38.604 -30.838 -0.689 3.865  -0.241 -1.438 O8  M7P 3  
M7P O9  O9  O 0 1 N N N 38.583 -30.506 1.852  3.725  -1.656 0.647  O9  M7P 4  
M7P O7  O7  O 0 1 N N N 38.329 -32.854 0.849  2.583  0.708  0.518  O7  M7P 5  
M7P C7  C7  C 0 1 N N N 38.500 -33.756 -0.247 1.422  0.120  -0.073 C7  M7P 6  
M7P C6  C6  C 0 1 N N R 37.767 -35.097 -0.164 0.181  0.911  0.344  C6  M7P 7  
M7P O6  O6  O 0 1 N N N 37.790 -35.620 1.166  0.253  2.231  -0.199 O6  M7P 8  
M7P C5  C5  C 0 1 N N R 36.319 -35.090 -0.669 -1.072 0.209  -0.185 C5  M7P 9  
M7P O5  O5  O 0 1 N N N 35.436 -34.594 0.346  -1.141 -1.109 0.355  O5  M7P 10 
M7P C1  C1  C 0 1 N N S 34.055 -34.907 0.082  -2.214 -1.787 -0.296 C1  M7P 11 
M7P O1  O1  O 0 1 N N N 33.865 -36.317 0.183  -2.050 -1.684 -1.712 O1  M7P 12 
M7P C2  C2  C 0 1 N N S 33.572 -34.461 -1.302 -3.548 -1.155 0.108  C2  M7P 13 
M7P O2  O2  O 0 1 N N N 33.381 -33.043 -1.280 -3.702 -1.230 1.526  O2  M7P 14 
M7P C3  C3  C 0 1 N N S 34.595 -34.882 -2.363 -3.560 0.313  -0.335 C3  M7P 15 
M7P O3  O3  O 0 1 N N N 34.221 -34.451 -3.675 -4.735 0.955  0.165  O3  M7P 16 
M7P C4  C4  C 0 1 N N S 35.996 -34.391 -1.991 -2.313 1.004  0.230  C4  M7P 17 
M7P O4  O4  O 0 1 N N N 36.928 -34.759 -3.010 -2.226 2.332  -0.290 O4  M7P 18 
M7P H10 H10 H 0 1 N N N 40.878 -31.866 1.567  5.934  -0.040 0.256  H10 M7P 19 
M7P HO9 HO9 H 0 1 N N N 37.637 -30.425 1.878  3.715  -1.565 1.610  HO9 M7P 20 
M7P H71 1H7 H 0 1 N N N 39.588 -33.936 -0.414 1.326  -0.912 0.266  H71 M7P 21 
M7P H72 2H7 H 0 1 N N N 38.228 -33.242 -1.198 1.518  0.138  -1.158 H72 M7P 22 
M7P H6  H6  H 0 1 N N N 38.339 -35.753 -0.861 0.134  0.967  1.431  H6  M7P 23 
M7P HO6 HO6 H 0 1 N N N 37.335 -36.452 1.218  0.293  2.136  -1.160 HO6 M7P 24 
M7P H5  H5  H 0 1 N N N 36.161 -36.169 -0.903 -1.024 0.153  -1.272 H5  M7P 25 
M7P H1  H1  H 0 1 N N N 33.459 -34.346 0.840  -2.208 -2.837 -0.006 H1  M7P 26 
M7P HO1 HO1 H 0 1 N N N 32.954 -36.523 0.009  -1.202 -2.096 -1.926 HO1 M7P 27 
M7P H2  H2  H 0 1 N N N 32.602 -34.947 -1.561 -4.365 -1.688 -0.377 H2  M7P 28 
M7P HO2 HO2 H 0 1 N N N 33.082 -32.766 -2.138 -3.683 -2.168 1.760  HO2 M7P 29 
M7P H3  H3  H 0 1 N N N 34.612 -35.997 -2.386 -3.548 0.367  -1.423 H3  M7P 30 
M7P HO3 HO3 H 0 1 N N N 34.855 -34.712 -4.333 -5.491 0.480  -0.205 HO3 M7P 31 
M7P H4  H4  H 0 1 N N N 36.052 -33.282 -1.892 -2.377 1.041  1.317  H4  M7P 32 
M7P HO4 HO4 H 0 1 N N N 36.727 -34.325 -3.831 -3.029 2.794  -0.013 HO4 M7P 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 
M7P O10 P   SING N N 1  
M7P O10 H10 SING N N 2  
M7P P   O8  DOUB N N 3  
M7P P   O9  SING N N 4  
M7P P   O7  SING N N 5  
M7P O9  HO9 SING N N 6  
M7P O7  C7  SING N N 7  
M7P C7  C6  SING N N 8  
M7P C7  H71 SING N N 9  
M7P C7  H72 SING N N 10 
M7P C6  O6  SING N N 11 
M7P C6  C5  SING N N 12 
M7P C6  H6  SING N N 13 
M7P O6  HO6 SING N N 14 
M7P C5  O5  SING N N 15 
M7P C5  C4  SING N N 16 
M7P C5  H5  SING N N 17 
M7P O5  C1  SING N N 18 
M7P C1  O1  SING N N 19 
M7P C1  C2  SING N N 20 
M7P C1  H1  SING N N 21 
M7P O1  HO1 SING N N 22 
M7P C2  O2  SING N N 23 
M7P C2  C3  SING N N 24 
M7P C2  H2  SING N N 25 
M7P O2  HO2 SING N N 26 
M7P C3  O3  SING N N 27 
M7P C3  C4  SING N N 28 
M7P C3  H3  SING N N 29 
M7P O3  HO3 SING N N 30 
M7P C4  O4  SING N N 31 
M7P C4  H4  SING N N 32 
M7P O4  HO4 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 
M7P SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O                                                                                             
M7P InChI            InChI                1.02b InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1/f/h13-14H 
M7P InChIKey         InChI                1.02b SDADNVAZGVDAIM-LWIMJWGTDQ                                                                                                     
M7P SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O                                                                
M7P SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O                                                                         
M7P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O                                                              
M7P SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C1C(C(C(C(O1)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 
M7P "SYSTEMATIC NAME" ACDLabs              10.04 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose                                             
M7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate" 
# 
