data_XDP
# 
_chem_comp.id                                    XDP 
_chem_comp.name                                  D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C5 H14 O12 P2" 
_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                        328.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XDP 
_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        1RCO 
_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 
XDP C1   C1   C 0 1 N N N -58.224 85.724 9.103  0.219  -0.093 -2.436 C1   XDP 1  
XDP C2   C2   C 0 1 N N N -58.871 85.500 10.469 -0.661 -0.223 -1.192 C2   XDP 2  
XDP C3   C3   C 0 1 N N S -57.943 85.312 11.634 0.203  -0.090 0.062  C3   XDP 3  
XDP C4   C4   C 0 1 N N R -56.846 86.289 11.775 -0.677 -0.221 1.306  C4   XDP 4  
XDP C5   C5   C 0 1 N N N -56.335 86.197 13.203 0.187  -0.087 2.560  C5   XDP 5  
XDP O1   O1   O 0 1 N N N -59.137 85.648 8.056  -0.588 -0.217 -3.607 O1   XDP 6  
XDP O21  O21  O 0 1 N N N -59.688 86.558 10.782 -1.303 -1.500 -1.194 O21  XDP 7  
XDP O22  O22  O 0 1 N N N -59.700 84.385 10.449 -1.651 0.806  -1.199 O22  XDP 8  
XDP O3   O3   O 0 1 N N N -57.466 83.991 11.550 0.845  1.186  0.065  O3   XDP 9  
XDP O4   O4   O 0 1 N N N -55.731 86.048 11.012 -1.667 0.809  1.298  O4   XDP 10 
XDP O5   O5   O 0 1 N N N -55.499 87.279 13.569 -0.635 -0.209 3.722  O5   XDP 11 
XDP P1   P1   P 0 1 N N N -59.031 86.451 6.681  0.397  -0.071 -4.871 P1   XDP 12 
XDP P2   P2   P 0 1 N N N -53.936 87.290 13.856 0.335  -0.060 4.998  P2   XDP 13 
XDP O1P  O1P  O 0 1 N N N -60.184 86.160 5.777  1.421  -1.139 -4.824 O1P  XDP 14 
XDP O2P  O2P  O 0 1 N N N -57.776 85.889 5.978  -0.451 -0.202 -6.233 O2P  XDP 15 
XDP O3P  O3P  O 0 1 N N N -58.741 87.851 7.013  1.119  1.366  -4.825 O3P  XDP 16 
XDP O4P  O4P  O 0 1 N N N -53.610 88.722 14.034 0.999  1.261  4.961  O4P  XDP 17 
XDP O5P  O5P  O 0 1 N N N -53.339 86.749 12.573 -0.530 -0.188 6.349  O5P  XDP 18 
XDP O6P  O6P  O 0 1 N N N -53.797 86.350 14.970 1.449  -1.222 4.963  O6P  XDP 19 
XDP H11  1H1  H 0 1 N N N -57.667 86.689 9.078  0.709  0.880  -2.434 H11  XDP 20 
XDP H12  2H1  H 0 1 N N N -57.373 85.020 8.943  0.974  -0.879 -2.430 H12  XDP 21 
XDP H3   H3   H 0 1 N N N -58.526 85.502 12.564 0.958  -0.876 0.068  H3   XDP 22 
XDP H4   H4   H 0 1 N N N -57.286 87.264 11.461 -1.167 -1.195 1.304  H4   XDP 23 
XDP H51  1H5  H 0 1 N N N -57.181 86.090 13.920 0.942  -0.874 2.566  H51  XDP 24 
XDP H52  2H5  H 0 1 N N N -55.821 85.222 13.378 0.677  0.886  2.562  H52  XDP 25 
XDP HO21 1HO2 H 0 0 N N N -60.090 86.418 11.631 -0.602 -2.166 -1.189 HO21 XDP 26 
XDP HO22 2HO2 H 0 0 N N N -60.102 84.245 11.298 -1.177 1.649  -1.197 HO22 XDP 27 
XDP HO3  HO3  H 0 1 N N N -56.878 83.872 12.287 0.143  1.851  0.059  HO3  XDP 28 
XDP HO4  HO4  H 0 1 N N N -55.024 86.676 11.102 -1.193 1.652  1.300  HO4  XDP 29 
XDP HOP2 2HOP H 0 0 N N N -57.712 86.367 5.159  0.175  -0.109 -6.963 HOP2 XDP 30 
XDP HOP3 3HOP H 0 0 N N N -58.677 88.329 6.194  0.418  2.032  -4.858 HOP3 XDP 31 
XDP HOP5 5HOP H 0 0 N N N -52.404 86.755 12.744 0.086  -0.093 7.087  HOP5 XDP 32 
XDP HOP6 6HOP H 0 0 N N N -52.862 86.356 15.141 0.976  -2.064 4.988  HOP6 XDP 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 
XDP C1  C2   SING N N 1  
XDP C1  O1   SING N N 2  
XDP C1  H11  SING N N 3  
XDP C1  H12  SING N N 4  
XDP C2  C3   SING N N 5  
XDP C2  O21  SING N N 6  
XDP C2  O22  SING N N 7  
XDP C3  C4   SING N N 8  
XDP C3  O3   SING N N 9  
XDP C3  H3   SING N N 10 
XDP C4  C5   SING N N 11 
XDP C4  O4   SING N N 12 
XDP C4  H4   SING N N 13 
XDP C5  O5   SING N N 14 
XDP C5  H51  SING N N 15 
XDP C5  H52  SING N N 16 
XDP O1  P1   SING N N 17 
XDP O21 HO21 SING N N 18 
XDP O22 HO22 SING N N 19 
XDP O3  HO3  SING N N 20 
XDP O4  HO4  SING N N 21 
XDP O5  P2   SING N N 22 
XDP P1  O1P  DOUB N N 23 
XDP P1  O2P  SING N N 24 
XDP P1  O3P  SING N N 25 
XDP P2  O4P  DOUB N N 26 
XDP P2  O5P  SING N N 27 
XDP P2  O6P  SING N N 28 
XDP O2P HOP2 SING N N 29 
XDP O3P HOP3 SING N N 30 
XDP O5P HOP5 SING N N 31 
XDP O6P HOP6 SING N N 32 
# 
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 
XDP SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)(O)COP(=O)(O)O                                                                                                       
XDP InChI            InChI                1.02b InChI=1/C5H14O12P2/c6-3(1-16-18(10,11)12)4(7)5(8,9)2-17-19(13,14)15/h3-4,6-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+/m1/s1/f/h10-11,13-14H 
XDP InChIKey         InChI                1.02b XXHQHBUKQCAIGV-NDDSTRMODB                                                                                                                   
XDP SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@H](O)C(O)(O)CO[P](O)(O)=O                                                                                           
XDP SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)C(O)(O)CO[P](O)(O)=O                                                                                             
XDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H](C(COP(=O)(O)O)(O)O)O)O)OP(=O)(O)O                                                                                            
XDP SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(COP(=O)(O)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 
XDP "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S)-2,3,4,4-tetrahydroxy-5-(phosphonooxy)pentyl dihydrogen phosphate (non-preferred name)" 
XDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R)-2,2,3,4-tetrahydroxy-5-phosphonooxy-pentyl] dihydrogen phosphate"                     
# 
