data_M6P
# 
_chem_comp.id                                    M6P 
_chem_comp.name                                  ALPHA-D-MANNOSE-6-PHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_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                     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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M6P 
_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        1M6P 
_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 
M6P C1   C1   C 0 1 N N S 10.516 16.660 34.351 -1.693 -0.179 -2.101 C1   M6P 1  
M6P C2   C2   C 0 1 N N S 11.278 16.830 33.010 -0.749 0.228  -3.234 C2   M6P 2  
M6P C3   C3   C 0 1 N N S 12.718 16.275 33.134 0.639  -0.356 -2.964 C3   M6P 3  
M6P C4   C4   C 0 1 N N S 13.464 16.967 34.263 1.085  0.067  -1.560 C4   M6P 4  
M6P C5   C5   C 0 1 N N R 12.649 16.702 35.557 0.003  -0.328 -0.553 C5   M6P 5  
M6P C6   C6   C 0 1 N N N 12.928 18.045 36.662 0.455  0.062  0.855  C6   M6P 6  
M6P O1   O1   O 0 1 N Y N 10.207 15.279 34.616 -1.753 -1.604 -2.023 O1   M6P 7  
M6P O2   O2   O 0 1 N N N 11.342 18.208 32.663 -0.663 1.653  -3.298 O2   M6P 8  
M6P O3   O3   O 0 1 N N N 13.412 16.464 31.905 1.568  0.136  -3.932 O3   M6P 9  
M6P O4   O4   O 0 1 N N N 14.784 16.473 34.345 2.311  -0.586 -1.228 O4   M6P 10 
M6P O5   O5   O 0 1 N N N 11.297 17.233 35.410 -1.215 0.344  -0.863 O5   M6P 11 
M6P O6   O6   O 0 1 N N N 13.819 18.715 37.519 -0.550 -0.312 1.799  O6   M6P 12 
M6P P    P    P 0 1 N N N 13.327 19.210 38.851 -0.011 0.125  3.251  P    M6P 13 
M6P O1P  O1P  O 0 1 N N N 12.730 18.084 39.514 0.210  1.588  3.274  O1P  M6P 14 
M6P O2P  O2P  O 0 1 N N N 14.468 19.841 39.442 -1.100 -0.269 4.369  O2P  M6P 15 
M6P O3P  O3P  O 0 1 N N N 12.191 20.296 38.595 1.374  -0.633 3.561  O3P  M6P 16 
M6P H1   H1   H 0 1 N N N 9.540  17.195 34.282 -2.690 0.214  -2.300 H1   M6P 17 
M6P H2   H2   H 0 1 N N N 10.731 16.264 32.219 -1.130 -0.155 -4.180 H2   M6P 18 
M6P H3   H3   H 0 1 N N N 12.662 15.185 33.364 0.595  -1.444 -3.021 H3   M6P 19 
M6P H4   H4   H 0 1 N N N 13.555 18.065 34.095 1.229  1.147  -1.535 H4   M6P 20 
M6P H5   H5   H 0 1 N N N 12.848 15.634 35.809 -0.155 -1.405 -0.597 H5   M6P 21 
M6P H61  1H6  H 0 1 N N N 12.641 18.892 35.996 1.386  -0.451 1.093  H61  M6P 22 
M6P H62  2H6  H 0 1 N N N 12.082 17.878 37.369 0.612  1.139  0.900  H62  M6P 23 
M6P HO1  HO1  H 0 1 N N N 9.740  15.174 35.437 -2.358 -1.820 -1.300 HO1  M6P 24 
M6P HO2  HO2  H 0 1 N N N 11.808 18.312 31.842 -1.557 1.980  -3.469 HO2  M6P 25 
M6P HO3  HO3  H 0 1 N N N 14.295 16.123 31.981 1.249  -0.152 -4.798 HO3  M6P 26 
M6P HO4  HO4  H 0 1 N N N 15.250 16.905 35.050 2.963  -0.310 -1.886 HO4  M6P 27 
M6P HOP2 2HOP H 0 0 N N N 14.157 20.153 40.283 -0.740 0.009  5.222  HOP2 M6P 28 
M6P HOP3 3HOP H 0 0 N N N 11.880 20.608 39.436 1.185  -1.581 3.536  HOP3 M6P 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 
M6P C1  C2   SING N N 1  
M6P C1  O1   SING N N 2  
M6P C1  O5   SING N N 3  
M6P C1  H1   SING N N 4  
M6P C2  C3   SING N N 5  
M6P C2  O2   SING N N 6  
M6P C2  H2   SING N N 7  
M6P C3  C4   SING N N 8  
M6P C3  O3   SING N N 9  
M6P C3  H3   SING N N 10 
M6P C4  C5   SING N N 11 
M6P C4  O4   SING N N 12 
M6P C4  H4   SING N N 13 
M6P C5  C6   SING N N 14 
M6P C5  O5   SING N N 15 
M6P C5  H5   SING N N 16 
M6P C6  O6   SING N N 17 
M6P C6  H61  SING N N 18 
M6P C6  H62  SING N N 19 
M6P O1  HO1  SING N N 20 
M6P O2  HO2  SING N N 21 
M6P O3  HO3  SING N N 22 
M6P O4  HO4  SING N N 23 
M6P O6  P    SING N N 24 
M6P P   O1P  DOUB N N 25 
M6P P   O2P  SING N N 26 
M6P P   O3P  SING N N 27 
M6P O2P HOP2 SING N N 28 
M6P O3P HOP3 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 
M6P SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O                                                                                       
M6P 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 
M6P InChIKey         InChI                1.02b NBSCHQHZLSJFNQ-WEOOZPFSDO                                                                                           
M6P 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                                                               
M6P SMILES           CACTVS               3.341 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
M6P 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                                                            
M6P 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 
M6P "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-alpha-D-mannopyranose                                           
M6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate" 
# 
