data_CAP
# 
_chem_comp.id                                    CAP 
_chem_comp.name                                  2-CARBOXYARABINITOL-1,5-DIPHOSPHATE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O13 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                        356.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAP 
_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        ? 
_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 
CAP C1   C1   C 0 1 N N N 5.085  2.200  30.258 -0.397 -0.118 -2.323 C1   CAP 1  
CAP C2   C2   C 0 1 N N R 5.331  2.960  31.548 0.375  0.374  -1.097 C2   CAP 2  
CAP C3   C3   C 0 1 N N R 3.964  3.140  32.318 -0.234 -0.232 0.167  C3   CAP 3  
CAP C4   C4   C 0 1 N N R 3.320  1.862  32.908 0.441  0.371  1.399  C4   CAP 4  
CAP C5   C5   C 0 1 N N N 2.580  2.047  34.249 -0.261 -0.127 2.663  C5   CAP 5  
CAP C    C    C 0 1 N N N 6.424  2.278  32.437 1.818  -0.046 -1.211 C    CAP 6  
CAP O1   O1   O 0 1 N N N 6.229  2.244  29.415 0.172  0.448  -3.504 O1   CAP 7  
CAP O2   O2   O 0 1 N N N 5.794  4.230  31.064 0.298  1.799  -1.027 O2   CAP 8  
CAP O3   O3   O 0 1 N N N 4.064  4.086  33.371 -1.634 0.051  0.204  O3   CAP 9  
CAP O4   O4   O 0 1 N N N 2.375  1.437  31.958 1.814  -0.022 1.431  O4   CAP 10 
CAP O5   O5   O 0 1 N N N 1.856  0.850  34.574 0.369  0.436  3.814  O5   CAP 11 
CAP O6   O6   O 0 1 N N N 6.627  1.068  32.374 2.691  0.788  -1.229 O6   CAP 12 
CAP O7   O7   O 0 1 N N N 7.123  2.967  33.188 2.133  -1.348 -1.291 O7   CAP 13 
CAP P1   P1   P 0 1 N N N 6.131  1.428  28.039 -0.684 -0.109 -4.748 P1   CAP 14 
CAP P2   P2   P 0 1 N N N 0.236  0.863  34.631 -0.417 -0.128 5.100  P2   CAP 15 
CAP O1P  O1P  O 0 1 N N N 5.086  2.107  27.244 -2.098 0.302  -4.597 O1P  CAP 16 
CAP O2P  O2P  O 0 1 N N N 5.974  0.002  28.368 -0.094 0.492  -6.120 O2P  CAP 17 
CAP O3P  O3P  O 0 1 N N N 7.571  1.669  27.406 -0.594 -1.716 -4.784 O3P  CAP 18 
CAP O4P  O4P  O 0 1 N N N -0.254 1.567  33.431 -0.328 -1.605 5.123  O4P  CAP 19 
CAP O5P  O5P  O 0 1 N N N -0.187 -0.535 34.877 0.245  0.470  6.440  O5P  CAP 20 
CAP O6P  O6P  O 0 1 N N N -0.019 1.766  35.931 -1.962 0.315  5.022  O6P  CAP 21 
CAP H11  1H1  H 0 1 N N N 4.758  1.152  30.453 -0.338 -1.205 -2.376 H11  CAP 22 
CAP H12  2H1  H 0 1 N N N 4.172  2.566  29.732 -1.440 0.186  -2.241 H12  CAP 23 
CAP H3   H3   H 0 1 N N N 3.257  3.534  31.602 -0.083 -1.311 0.162  H3   CAP 24 
CAP H4   H4   H 0 1 N N N 4.078  1.100  33.024 0.376  1.458  1.353  H4   CAP 25 
CAP H51  1H5  H 0 1 N N N 3.269  2.355  35.069 -1.309 0.173  2.639  H51  CAP 26 
CAP H52  2H5  H 0 1 N N N 1.921  2.946  34.244 -0.197 -1.214 2.710  H52  CAP 27 
CAP HO2  HO2  H 0 1 N N N 6.720  4.347  31.282 -0.630 2.022  -0.878 HO2  CAP 28 
CAP HO3  HO3  H 0 1 N N N 4.671  3.764  34.043 -1.724 1.014  0.208  HO3  CAP 29 
CAP HO4  HO4  H 0 1 N N N 1.787  2.163  31.737 1.826  -0.988 1.472  HO4  CAP 30 
CAP HO7  HO7  H 0 1 N N N 7.786  2.553  33.727 3.059  -1.618 -1.364 HO7  CAP 31 
CAP HOP2 2HOP H 0 0 N N N 5.915  -0.481 27.552 -0.634 0.134  -6.837 HOP2 CAP 32 
CAP HOP3 3HOP H 0 0 N N N 7.512  1.185  26.590 0.340  -1.941 -4.883 HOP3 CAP 33 
CAP HOP5 5HOP H 0 0 N N N -1.136 -0.527 34.910 -0.254 0.108  7.185  HOP5 CAP 34 
CAP HOP6 6HOP H 0 0 N N N -0.968 1.773  35.964 -1.976 1.281  5.009  HOP6 CAP 35 
# 
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 
CAP C1  C2   SING N N 1  
CAP C1  O1   SING N N 2  
CAP C1  H11  SING N N 3  
CAP C1  H12  SING N N 4  
CAP C2  C3   SING N N 5  
CAP C2  C    SING N N 6  
CAP C2  O2   SING N N 7  
CAP C3  C4   SING N N 8  
CAP C3  O3   SING N N 9  
CAP C3  H3   SING N N 10 
CAP C4  C5   SING N N 11 
CAP C4  O4   SING N N 12 
CAP C4  H4   SING N N 13 
CAP C5  O5   SING N N 14 
CAP C5  H51  SING N N 15 
CAP C5  H52  SING N N 16 
CAP C   O6   DOUB N N 17 
CAP C   O7   SING N N 18 
CAP O1  P1   SING N N 19 
CAP O2  HO2  SING N N 20 
CAP O3  HO3  SING N N 21 
CAP O4  HO4  SING N N 22 
CAP O5  P2   SING N N 23 
CAP O7  HO7  SING N N 24 
CAP P1  O1P  DOUB N N 25 
CAP P1  O2P  SING N N 26 
CAP P1  O3P  SING N N 27 
CAP P2  O4P  DOUB N N 28 
CAP P2  O5P  SING N N 29 
CAP P2  O6P  SING N N 30 
CAP O2P HOP2 SING N N 31 
CAP O3P HOP3 SING N N 32 
CAP O5P HOP5 SING N N 33 
CAP O6P HOP6 SING N N 34 
# 
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 
CAP SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)(C(=O)O)COP(=O)(O)O                                                                                                                        
CAP InChI            InChI                1.02b InChI=1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1/f/h9,12-13,15-16H 
CAP InChIKey         InChI                1.02b ITHCSGCUQDMYAI-ZBEVVAEADR                                                                                                                                         
CAP SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)(CO[P](O)(O)=O)C(O)=O                                                                                                        
CAP SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(CO[P](O)(O)=O)C(O)=O                                                                                                            
CAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O                                                                                                           
CAP SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(COP(=O)(O)O)(C(=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 
CAP "SYSTEMATIC NAME" ACDLabs              10.04 "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid"                         
CAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R)-2,3,4-trihydroxy-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid" 
# 
