data_IBS
# 
_chem_comp.id                                    IBS 
_chem_comp.name                                  L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 O17 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-12 
_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                        492.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IBS 
_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        1I7E 
_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 
IBS C1   C1   C 0 1 N N S 23.715 38.928 63.185 0.456  1.076  1.183  C1   IBS 1  
IBS C2   C2   C 0 1 N N R 24.945 38.949 64.162 -0.270 2.301  0.626  C2   IBS 2  
IBS C3   C3   C 0 1 N N S 24.440 38.430 65.540 -1.136 1.883  -0.565 C3   IBS 3  
IBS C4   C4   C 0 1 N N R 23.735 37.037 65.568 -2.163 0.845  -0.109 C4   IBS 4  
IBS C5   C5   C 0 1 N N R 22.518 37.121 64.538 -1.436 -0.381 0.448  C5   IBS 5  
IBS C6   C6   C 0 1 N N S 23.077 37.459 63.109 -0.571 0.037  1.639  C6   IBS 6  
IBS O1   O1   O 0 1 N N N 23.182 40.227 62.378 1.286  0.510  0.166  O1   IBS 7  
IBS O2   O2   O 0 1 N N N 25.955 38.099 63.523 -1.100 2.867  1.642  O2   IBS 8  
IBS O3   O3   O 0 1 N N N 25.541 38.404 66.411 -1.814 3.028  -1.086 O3   IBS 9  
IBS O4   O4   O 0 1 N N N 23.293 36.717 66.933 -2.971 0.455  -1.221 O4   IBS 10 
IBS O5   O5   O 0 1 N N N 21.864 35.834 64.582 -2.396 -1.350 0.874  O5   IBS 11 
IBS O6   O6   O 0 1 N N N 22.000 37.491 62.225 0.108  -1.107 2.160  O6   IBS 12 
IBS P1   P1   P 0 1 N N S 22.300 41.009 63.179 2.797  0.557  0.719  P1   IBS 13 
IBS O11  O11  O 0 1 N N N 22.479 40.755 64.710 3.139  1.945  1.103  O11  IBS 14 
IBS O12  O12  O 0 1 N N N 20.768 40.690 62.993 3.806  0.054  -0.431 O12  IBS 15 
IBS C21  C21  C 0 1 N N N 19.950 40.159 61.901 5.130  0.230  0.076  C21  IBS 16 
IBS C24  C24  C 0 1 N N N 19.169 41.329 61.281 6.128  -0.224 -0.959 C24  IBS 17 
IBS O29  O29  O 0 1 N N N 19.623 42.559 61.834 5.744  -0.654 -2.020 O29  IBS 18 
IBS C25  C25  C 0 1 N N N 17.681 41.257 61.544 7.604  -0.142 -0.669 C25  IBS 19 
IBS O26  O26  O 0 1 N N N 16.920 41.447 60.389 8.338  -0.628 -1.794 O26  IBS 20 
IBS O13  O13  O 0 1 N N N 22.652 42.370 62.821 2.928  -0.403 2.005  O13  IBS 21 
IBS P4   P4   P 0 1 N N N 22.982 37.592 68.292 -4.492 0.825  -0.844 P4   IBS 22 
IBS O41  O41  O 0 1 N N N 24.198 38.451 68.904 -4.576 2.259  -0.485 O41  IBS 23 
IBS O42  O42  O 0 1 N N N 22.462 36.613 69.409 -5.445 0.532  -2.108 O42  IBS 24 
IBS O43  O43  O 0 1 N N N 21.793 38.557 67.816 -4.968 -0.070 0.407  O43  IBS 25 
IBS P5   P5   P 0 1 N N N 20.301 35.416 64.400 -2.125 -2.683 0.012  P5   IBS 26 
IBS O51  O51  O 0 1 N N N 19.417 36.582 64.984 -2.168 -2.354 -1.430 O51  IBS 27 
IBS O52  O52  O 0 1 N N N 19.793 35.248 62.881 -0.676 -3.277 0.384  O52  IBS 28 
IBS O53  O53  O 0 1 N N N 20.111 33.972 65.165 -3.256 -3.778 0.347  O53  IBS 29 
IBS H1   H1   H 0 1 N N N 23.263 39.741 62.569 1.073  1.373  2.031  H1   IBS 30 
IBS H2   H2   H 0 1 N N N 25.397 39.950 64.348 0.462  3.041  0.301  H2   IBS 31 
IBS H3   H3   H 0 1 N N N 23.633 39.138 65.843 -0.503 1.452  -1.341 H3   IBS 32 
IBS H4   H4   H 0 1 N N N 24.426 36.215 65.267 -2.796 1.276  0.667  H4   IBS 33 
IBS H5   H5   H 0 1 N N N 21.786 37.922 64.795 -0.803 -0.812 -0.327 H5   IBS 34 
IBS H6   H6   H 0 1 N N N 23.832 36.710 62.775 -1.204 0.469  2.415  H6   IBS 35 
IBS HO2  HO2  H 0 1 N N N 26.698 38.111 64.113 -1.539 3.634  1.251  HO2  IBS 36 
IBS HO3  HO3  H 0 1 N N N 25.232 38.087 67.252 -1.132 3.656  -1.361 HO3  IBS 37 
IBS HO6  HO6  H 0 1 N N N 21.622 36.620 62.180 0.640  -0.801 2.906  HO6  IBS 38 
IBS H211 1H21 H 0 0 N N N 20.548 39.593 61.149 5.253  -0.361 0.983  H211 IBS 39 
IBS H212 2H21 H 0 0 N N N 19.288 39.322 62.225 5.296  1.283  0.302  H212 IBS 40 
IBS H25  H25  H 0 1 N N N 17.381 41.974 62.343 7.879  0.894  -0.475 H25  IBS 41 
IBS H251 1H25 H 0 0 N N N 17.410 40.301 62.049 7.837  -0.750 0.206  H251 IBS 42 
IBS H26  H26  H 0 1 N N N 15.985 41.401 60.554 9.276  -0.558 -1.568 H26  IBS 43 
IBS HO13 3HO1 H 0 0 N N N 22.064 42.891 63.354 2.697  -1.295 1.712  HO13 IBS 44 
IBS HO42 2HO4 H 0 0 N N N 22.282 37.118 70.193 -6.344 0.767  -1.840 HO42 IBS 45 
IBS HO43 3HO4 H 0 0 N N N 21.613 39.062 68.600 -4.898 -0.994 0.131  HO43 IBS 46 
IBS HO52 2HO5 H 0 0 N N N 18.881 35.004 62.774 -0.690 -3.477 1.330  HO52 IBS 47 
IBS HO53 3HO5 H 0 0 N N N 19.199 33.728 65.058 -3.057 -4.558 -0.189 HO53 IBS 48 
# 
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 
IBS C1  C2   SING N N 1  
IBS C1  C6   SING N N 2  
IBS C1  O1   SING N N 3  
IBS C1  H1   SING N N 4  
IBS C2  C3   SING N N 5  
IBS C2  O2   SING N N 6  
IBS C2  H2   SING N N 7  
IBS C3  C4   SING N N 8  
IBS C3  O3   SING N N 9  
IBS C3  H3   SING N N 10 
IBS C4  C5   SING N N 11 
IBS C4  O4   SING N N 12 
IBS C4  H4   SING N N 13 
IBS C5  C6   SING N N 14 
IBS C5  O5   SING N N 15 
IBS C5  H5   SING N N 16 
IBS C6  O6   SING N N 17 
IBS C6  H6   SING N N 18 
IBS O1  P1   SING N N 19 
IBS O2  HO2  SING N N 20 
IBS O3  HO3  SING N N 21 
IBS O4  P4   SING N N 22 
IBS O5  P5   SING N N 23 
IBS O6  HO6  SING N N 24 
IBS P1  O11  DOUB N N 25 
IBS P1  O12  SING N N 26 
IBS P1  O13  SING N N 27 
IBS O12 C21  SING N N 28 
IBS C21 C24  SING N N 29 
IBS C21 H211 SING N N 30 
IBS C21 H212 SING N N 31 
IBS C24 O29  DOUB N N 32 
IBS C24 C25  SING N N 33 
IBS C25 O26  SING N N 34 
IBS C25 H25  SING N N 35 
IBS C25 H251 SING N N 36 
IBS O26 H26  SING N N 37 
IBS O13 HO13 SING N N 38 
IBS P4  O41  DOUB N N 39 
IBS P4  O42  SING N N 40 
IBS P4  O43  SING N N 41 
IBS O42 HO42 SING N N 42 
IBS O43 HO43 SING N N 43 
IBS P5  O51  DOUB N N 44 
IBS P5  O52  SING N N 45 
IBS P5  O53  SING N N 46 
IBS O52 HO52 SING N N 47 
IBS O53 HO53 SING N N 48 
# 
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 
IBS SMILES           ACDLabs              10.04 O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(O)O)(O)O                                                                                                                                              
IBS InChI            InChI                1.02b InChI=1/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1/f/h15-16,18-19,21H 
IBS InChIKey         InChI                1.02b JBQPYAMQMBKZDT-IXKGRISSDR                                                                                                                                                                              
IBS SMILES_CANONICAL CACTVS               3.341 OCC(=O)CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O                                                                                                             
IBS SMILES           CACTVS               3.341 OCC(=O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O                                                                                                                      
IBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)CO[P@](=O)(O)OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O                                                                                                                  
IBS SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=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 
IBS "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}cyclohexane-1,2-diyl bis[dihydrogen (phosphate)]" 
IBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-hydroxy-2-oxo-propyl) [(2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] hydrogen phosphate"                               
# 
