data_A5P
# 
_chem_comp.id                                    A5P 
_chem_comp.name                                  ARABINOSE-5-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-06 
_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                        232.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A5P 
_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        1FY6 
_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 
A5P C1   C1   C 0 1 N N N 35.633 51.745 18.964 0.469  -0.647 4.232  C1   A5P 1  
A5P O1   O1   O 0 1 N N N 35.601 51.172 17.889 -0.107 -0.273 5.485  O1   A5P 2  
A5P C2   C2   C 0 1 N N R 34.931 53.085 19.110 -0.329 -0.011 3.093  C2   A5P 3  
A5P O2   O2   O 0 1 N N N 34.038 53.017 20.223 -0.298 1.411  3.226  O2   A5P 4  
A5P C3   C3   C 0 1 N N S 36.077 54.092 18.982 0.288  -0.411 1.752  C3   A5P 5  
A5P O3   O3   O 0 1 N N N 35.949 55.048 20.035 1.642  0.043  1.696  O3   A5P 6  
A5P C4   C4   C 0 1 N N R 36.105 54.641 17.549 -0.510 0.225  0.612  C4   A5P 7  
A5P O4   O4   O 0 1 N N N 35.886 53.796 16.417 -1.863 -0.229 0.668  O4   A5P 8  
A5P C5   C5   C 0 1 N N N 37.544 55.148 17.439 0.107  -0.174 -0.728 C5   A5P 9  
A5P O5   O5   O 0 1 N N N 38.343 55.072 16.258 -0.638 0.419  -1.792 O5   A5P 10 
A5P P    P    P 0 1 N N N 39.530 55.854 15.526 0.062  -0.041 -3.166 P    A5P 11 
A5P O1P  O1P  O 0 1 N N N 40.785 55.466 16.215 0.033  -1.517 -3.265 O1P  A5P 12 
A5P O2P  O2P  O 0 1 N N N 39.464 55.398 14.117 -0.731 0.595  -4.414 O2P  A5P 13 
A5P O3P  O3P  O 0 1 N N N 39.240 57.307 15.652 1.589  0.467  -3.186 O3P  A5P 14 
A5P H11  H11  H 0 1 N N N 35.250 51.052 19.750 1.502  -0.300 4.190  H11  A5P 15 
A5P H12  H12  H 0 1 N N N 36.697 51.862 19.275 0.446  -1.732 4.131  H12  A5P 16 
A5P HO1  HO1  H 0 1 N N N 36.039 50.334 17.797 0.425  -0.694 6.174  HO1  A5P 17 
A5P HC2  HC2  H 0 1 N N N 34.189 53.428 18.351 -1.361 -0.358 3.135  HC2  A5P 18 
A5P HO2  HO2  H 0 1 N N N 33.599 53.854 20.314 0.630  1.676  3.184  HO2  A5P 19 
A5P HC3  HC3  H 0 1 N N N 37.085 53.637 19.120 0.265  -1.496 1.650  HC3  A5P 20 
A5P HO3  HO3  H 0 1 N N N 36.660 55.672 19.955 1.617  1.005  1.789  HO3  A5P 21 
A5P HC4  HC4  H 0 1 N N N 35.237 55.337 17.470 -0.487 1.310  0.714  HC4  A5P 22 
A5P HO4  HO4  H 0 1 N N N 35.903 54.135 15.530 -1.839 -1.192 0.575  HO4  A5P 23 
A5P H51  H51  H 0 1 N N N 37.535 56.217 17.755 1.139  0.172  -0.771 H51  A5P 24 
A5P H52  H52  H 0 1 N N N 38.123 54.654 18.253 0.084  -1.259 -0.830 H52  A5P 25 
A5P HOP2 2HOP H 0 0 N N N 40.169 55.862 13.682 -0.279 0.296  -5.215 HOP2 A5P 26 
A5P HOP3 3HOP H 0 0 N N N 39.945 57.771 15.217 1.564  1.432  -3.120 HOP3 A5P 27 
# 
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 
A5P C1  O1   SING N N 1  
A5P C1  C2   SING N N 2  
A5P C1  H11  SING N N 3  
A5P C1  H12  SING N N 4  
A5P O1  HO1  SING N N 5  
A5P C2  O2   SING N N 6  
A5P C2  C3   SING N N 7  
A5P C2  HC2  SING N N 8  
A5P O2  HO2  SING N N 9  
A5P C3  O3   SING N N 10 
A5P C3  C4   SING N N 11 
A5P C3  HC3  SING N N 12 
A5P O3  HO3  SING N N 13 
A5P C4  O4   SING N N 14 
A5P C4  C5   SING N N 15 
A5P C4  HC4  SING N N 16 
A5P O4  HO4  SING N N 17 
A5P C5  O5   SING N N 18 
A5P C5  H51  SING N N 19 
A5P C5  H52  SING N N 20 
A5P O5  P    SING N N 21 
A5P P   O1P  DOUB N N 22 
A5P P   O2P  SING N N 23 
A5P P   O3P  SING N N 24 
A5P O2P HOP2 SING N N 25 
A5P O3P HOP3 SING N N 26 
# 
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 
A5P SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)CO                                                                              
A5P InChI            InChI                1.02b InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1/f/h10-11H 
A5P InChIKey         InChI                1.02b VJDOAZKNBQCAGE-SBHTUCEUDL                                                                              
A5P SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O                                                               
A5P SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                   
A5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O                                                              
A5P SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(COP(=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 
A5P "SYSTEMATIC NAME" ACDLabs              10.04 5-O-phosphono-D-arabinitol                                     
A5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate" 
# 
