data_GPM
# 
_chem_comp.id                                    GPM 
_chem_comp.name                                  "GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H15 O8 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                        258.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GPM 
_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        5GPB 
_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 
GPM C1   C1   C 0 1 N N S 33.465 22.976 27.684 -0.894 0.877  -0.117 C1   GPM 1  
GPM C2   C2   C 0 1 N N R 33.825 23.065 26.131 -1.461 0.741  -1.532 C2   GPM 2  
GPM C3   C3   C 0 1 N N S 32.624 22.436 25.352 -0.719 -0.383 -2.261 C3   GPM 3  
GPM C4   C4   C 0 1 N N S 32.512 20.965 25.781 0.786  -0.105 -2.186 C4   GPM 4  
GPM C5   C5   C 0 1 N N R 32.268 20.830 27.320 1.183  0.093  -0.721 C5   GPM 5  
GPM C6   C6   C 0 1 N N N 32.213 19.426 27.860 2.691  0.336  -0.632 C6   GPM 6  
GPM C7   C7   C 0 1 N N N 32.147 23.586 28.292 -1.059 -0.450 0.625  C7   GPM 7  
GPM O2   O2   O 0 1 N N N 34.087 24.363 25.573 -2.854 0.430  -1.460 O2   GPM 8  
GPM O3   O3   O 0 1 N N N 32.865 22.548 23.961 -1.134 -0.424 -3.628 O3   GPM 9  
GPM O4   O4   O 0 1 N N N 31.451 20.299 25.105 1.505  -1.213 -2.730 O4   GPM 10 
GPM O5   O5   O 0 1 N N N 33.327 21.545 28.020 0.489  1.216  -0.181 O5   GPM 11 
GPM O6   O6   O 0 1 N N N 33.449 18.753 27.549 3.064  0.518  0.735  O6   GPM 12 
GPM P    P    P 0 1 N N N 31.621 25.295 28.255 -0.486 -0.259 2.345  P    GPM 13 
GPM O1P  O1P  O 0 1 N N N 30.338 25.429 29.063 -1.289 0.784  3.019  O1P  GPM 14 
GPM O2P  O2P  O 0 1 N N N 32.824 26.028 28.823 -0.660 -1.657 3.126  O2P  GPM 15 
GPM O3P  O3P  O 0 1 N N N 31.301 25.542 26.783 1.065  0.168  2.350  O3P  GPM 16 
GPM H1   H1   H 0 1 N N N 34.292 23.593 28.105 -1.434 1.660  0.416  H1   GPM 17 
GPM H2   H2   H 0 1 N N N 34.798 22.530 26.027 -1.324 1.678  -2.071 H2   GPM 18 
GPM H3   H3   H 0 1 N N N 31.667 22.962 25.578 -0.940 -1.337 -1.783 H3   GPM 19 
GPM H4   H4   H 0 1 N N N 33.484 20.491 25.511 1.020  0.795  -2.754 H4   GPM 20 
GPM H5   H5   H 0 1 N N N 31.252 21.256 27.493 0.926  -0.800 -0.152 H5   GPM 21 
GPM H61  1H6  H 0 1 N N N 31.978 19.399 28.949 2.950  1.229  -1.201 H61  GPM 22 
GPM H62  2H6  H 0 1 N N N 31.321 18.865 27.494 3.223  -0.522 -1.042 H62  GPM 23 
GPM H71  1H7  H 0 1 N N N 31.307 22.998 27.852 -2.109 -0.740 0.621  H71  GPM 24 
GPM H72  2H7  H 0 1 N N N 32.139 23.287 29.366 -0.468 -1.219 0.128  H72  GPM 25 
GPM HO2  HO2  H 0 1 N N N 34.301 24.416 24.649 -3.170 0.353  -2.371 HO2  GPM 26 
GPM HO3  HO3  H 0 1 N N N 32.135 22.165 23.487 -0.643 -1.143 -4.048 HO3  GPM 27 
GPM HO4  HO4  H 0 1 N N N 31.381 19.389 25.370 2.445  -0.997 -2.663 HO4  GPM 28 
GPM HO6  HO6  H 0 1 N N N 33.414 17.866 27.889 4.019  0.668  0.746  HO6  GPM 29 
GPM HOP2 2HOP H 0 0 N N N 32.544 26.935 28.803 -0.346 -1.513 4.029  HOP2 GPM 30 
GPM HOP3 3HOP H 0 0 N N N 31.021 26.449 26.763 1.551  -0.537 1.902  HOP3 GPM 31 
# 
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 
GPM C1  C2   SING N N 1  
GPM C1  C7   SING N N 2  
GPM C1  O5   SING N N 3  
GPM C1  H1   SING N N 4  
GPM C2  C3   SING N N 5  
GPM C2  O2   SING N N 6  
GPM C2  H2   SING N N 7  
GPM C3  C4   SING N N 8  
GPM C3  O3   SING N N 9  
GPM C3  H3   SING N N 10 
GPM C4  C5   SING N N 11 
GPM C4  O4   SING N N 12 
GPM C4  H4   SING N N 13 
GPM C5  C6   SING N N 14 
GPM C5  O5   SING N N 15 
GPM C5  H5   SING N N 16 
GPM C6  O6   SING N N 17 
GPM C6  H61  SING N N 18 
GPM C6  H62  SING N N 19 
GPM C7  P    SING N N 20 
GPM C7  H71  SING N N 21 
GPM C7  H72  SING N N 22 
GPM O2  HO2  SING N N 23 
GPM O3  HO3  SING N N 24 
GPM O4  HO4  SING N N 25 
GPM O6  HO6  SING N N 26 
GPM P   O1P  DOUB N N 27 
GPM P   O2P  SING N N 28 
GPM P   O3P  SING N N 29 
GPM O2P HOP2 SING N N 30 
GPM O3P HOP3 SING N N 31 
# 
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 
GPM SMILES           ACDLabs              10.04 O=P(O)(O)CC1OC(CO)C(O)C(O)C1O                                                                                         
GPM InChI            InChI                1.02b InChI=1/C7H15O8P/c8-1-3-5(9)7(11)6(10)4(15-3)2-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6+,7+/m1/s1/f/h12-13H 
GPM InChIKey         InChI                1.02b XRMRHVWWWWFMKR-REOVKZAMDI                                                                                             
GPM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](C[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O                                                                 
GPM SMILES           CACTVS               3.341 OC[CH]1O[CH](C[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                        
GPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CP(=O)(O)O)O)O)O)O                                                               
GPM SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)CP(=O)(O)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 
GPM "SYSTEMATIC NAME" ACDLabs              10.04 2,6-anhydro-7-deoxy-7-phosphono-D-glycero-L-gulo-heptitol                             
GPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylphosphonic acid" 
# 
