data_GPH
# 
_chem_comp.id                                    GPH 
_chem_comp.name                                  4-O-phosphono-D-glycero-beta-D-manno-heptopyranose 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS  
_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                     2000-05-24 
_chem_comp.pdbx_modified_date                    2009-02-17 
_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                     GPH 
_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        1FCP 
_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 
GPH C1   C1   C 0 1 N N R 57.869 59.066 55.807 -2.911 -0.703 0.482  C1   GPH 1  
GPH C2   C2   C 0 1 N N S 57.190 57.677 55.810 -2.085 -1.941 0.122  C2   GPH 2  
GPH C3   C3   C 0 1 N N R 56.867 57.159 54.392 -0.672 -1.785 0.691  C3   GPH 3  
GPH C4   C4   C 0 1 N N S 58.056 57.376 53.442 -0.053 -0.495 0.145  C4   GPH 4  
GPH C5   C5   C 0 1 N N R 58.511 58.870 53.470 -0.957 0.687  0.504  C5   GPH 5  
GPH C6   C6   C 0 1 N N R 58.217 59.512 52.115 -0.376 1.972  -0.089 C6   GPH 6  
GPH C7   C7   C 0 1 N N N 58.906 60.871 51.980 -1.352 3.128  0.144  C7   GPH 7  
GPH O2   O2   O 0 1 N N N 55.988 57.736 56.568 -2.016 -2.072 -1.300 O2   GPH 8  
GPH O3   O3   O 0 1 N N N 55.693 57.826 53.871 0.128  -2.902 0.297  O3   GPH 9  
GPH O4   O4   O 0 1 N N N 59.161 56.470 53.773 1.239  -0.302 0.726  O4   GPH 10 
GPH P1   P1   P 0 1 N N N 59.174 55.216 52.906 2.605  -0.401 -0.121 P1   GPH 11 
GPH O8   O8   O 0 1 N N N 59.618 55.713 51.578 2.676  -1.719 -0.789 O8   GPH 12 
GPH O9   O9   O 0 1 N N N 60.153 54.318 53.580 2.634  0.765  -1.230 O9   GPH 13 
GPH O10  O10  O 0 1 N N N 57.769 54.734 52.948 3.863  -0.232 0.869  O10  GPH 14 
GPH O5   O5   O 0 1 N N N 57.806 59.628 54.499 -2.264 0.465  -0.029 O5   GPH 15 
GPH O6   O6   O 0 1 N N N 58.641 58.652 51.069 0.871  2.267  0.543  O6   GPH 16 
GPH O7   O7   O 0 1 N N N 60.304 60.695 51.791 -0.865 4.302  -0.510 O7   GPH 17 
GPH O101 O101 O 0 0 N N N 57.193 59.927 56.727 -4.214 -0.816 -0.094 O101 GPH 18 
GPH H1   H1   H 0 1 N N N 58.922 58.958 56.107 -2.997 -0.626 1.566  H1   GPH 19 
GPH H2   H2   H 0 1 N N N 57.906 56.974 56.261 -2.554 -2.828 0.548  H2   GPH 20 
GPH H3   H3   H 0 1 N N N 56.669 56.079 54.460 -0.720 -1.735 1.778  H3   GPH 21 
GPH H4   H4   H 0 1 N N N 57.733 57.141 52.417 0.041  -0.566 -0.938 H4   GPH 22 
GPH H5   H5   H 0 1 N N N 59.588 58.889 53.693 -1.017 0.782  1.588  H5   GPH 23 
GPH H6   H6   H 0 1 N N N 57.131 59.671 52.044 -0.219 1.840  -1.159 H6   GPH 24 
GPH H7   H7   H 0 1 N N N 58.488 61.405 51.114 -2.329 2.865  -0.260 H7   GPH 25 
GPH H7A  H7A  H 0 1 N N N 58.738 61.452 52.898 -1.440 3.318  1.214  H7A  GPH 26 
GPH HO2  HO2  H 0 1 N N N 56.198 57.749 57.494 -2.878 -2.170 -1.728 HO2  GPH 27 
GPH HO3  HO3  H 0 1 N N N 55.073 57.972 54.575 -0.210 -3.755 0.603  HO3  GPH 28 
GPH HO6  HO6  H 0 1 N N N 58.736 59.152 50.267 0.807  2.398  1.499  HO6  GPH 29 
GPH HO7  HO7  H 0 1 N N N 60.496 60.656 50.861 -1.435 5.076  -0.404 HO7  GPH 30 
GPH H13  H13  H 0 1 N N N 60.869 54.127 52.986 2.563  1.658  -0.864 H13  GPH 31 
GPH H14  H14  H 0 1 N N N 57.496 54.631 53.852 4.721  -0.282 0.426  H14  GPH 32 
GPH H15  H15  H 0 1 N N N 57.043 59.464 57.543 -4.793 -0.064 0.094  H15  GPH 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 
GPH C1   C2   SING N N 1  
GPH C1   O5   SING N N 2  
GPH C1   O101 SING N N 3  
GPH C1   H1   SING N N 4  
GPH C2   C3   SING N N 5  
GPH C2   O2   SING N N 6  
GPH C2   H2   SING N N 7  
GPH C3   C4   SING N N 8  
GPH C3   O3   SING N N 9  
GPH C3   H3   SING N N 10 
GPH C4   C5   SING N N 11 
GPH C4   O4   SING N N 12 
GPH C4   H4   SING N N 13 
GPH C5   C6   SING N N 14 
GPH C5   O5   SING N N 15 
GPH C5   H5   SING N N 16 
GPH C6   C7   SING N N 17 
GPH C6   O6   SING N N 18 
GPH C6   H6   SING N N 19 
GPH C7   O7   SING N N 20 
GPH C7   H7   SING N N 21 
GPH C7   H7A  SING N N 22 
GPH O2   HO2  SING N N 23 
GPH O3   HO3  SING N N 24 
GPH O4   P1   SING N N 25 
GPH P1   O8   DOUB N N 26 
GPH P1   O9   SING N N 27 
GPH P1   O10  SING N N 28 
GPH O6   HO6  SING N N 29 
GPH O7   HO7  SING N N 30 
GPH O9   H13  SING N N 31 
GPH O10  H14  SING N N 32 
GPH O101 H15  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 
GPH SMILES           ACDLabs              10.04 O=P(O)(O)OC1C(OC(O)C(O)C1O)C(O)CO                                                                                             
GPH InChI            InChI                1.02b InChI=1/C7H15O10P/c8-1-2(9)5-6(17-18(13,14)15)3(10)4(11)7(12)16-5/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1/f/h13-14H 
GPH InChIKey         InChI                1.02b JDFMKMOMBHLESC-ZXGHKZRODH                                                                                                     
GPH SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[P](O)(O)=O                                                              
GPH SMILES           CACTVS               3.341 OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O                                                                         
GPH 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)OP(=O)(O)O)O)O                                                             
GPH SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C1C(C(C(C(O1)O)O)O)OP(=O)(O)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 
GPH "SYSTEMATIC NAME" ACDLabs              10.04 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose                                               
GPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S,6R)-2-[(1R)-1,2-dihydroxyethyl]-4,5,6-trihydroxy-oxan-3-yl] dihydrogen phosphate" 
# 
