data_5IP
# 
_chem_comp.id                                    5IP 
_chem_comp.name                                  "(1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H17 O21 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-MYO-INS(1,2,3,5,6)P5 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        580.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5IP 
_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 
5IP O46  O46  O 0 1 N N N 8.238  -12.118 -1.122 -4.658 -0.748 -0.921 O46  5IP 1  
5IP P6   P6   P 0 1 N N N 6.746  -11.994 -1.593 -3.439 -1.519 -1.653 P6   5IP 2  
5IP O26  O26  O 0 1 N N N 6.061  -11.981 -0.215 -3.291 -2.881 -0.794 O26  5IP 3  
5IP O36  O36  O 0 1 N N N 6.532  -10.889 -2.723 -3.602 -1.717 -3.132 O36  5IP 4  
5IP O16  O16  O 0 1 N N N 6.480  -13.375 -2.452 -2.132 -0.685 -1.211 O16  5IP 5  
5IP C6   C6   C 0 1 N N R 5.547  -13.117 -3.569 -0.853 -1.202 -1.570 C6   5IP 6  
5IP C1   C1   C 0 1 N N N 6.311  -13.407 -4.819 -0.793 -1.401 -3.091 C1   5IP 7  
5IP O11  O11  O 0 1 N N N 7.652  -13.694 -4.398 0.361  -2.175 -3.409 O11  5IP 8  
5IP P1   P1   P 0 1 N N N 9.193  -13.679 -4.938 0.481  -3.657 -2.780 P1   5IP 9  
5IP O41  O41  O 0 1 N N N 9.183  -14.852 -5.903 0.488  -3.714 -1.280 O41  5IP 10 
5IP O31  O31  O 0 1 N N N 9.524  -12.336 -5.569 1.788  -4.279 -3.502 O31  5IP 11 
5IP O21  O21  O 0 1 N N N 9.853  -13.886 -3.582 -0.743 -4.441 -3.487 O21  5IP 12 
5IP C5   C5   C 0 1 N N S 4.327  -13.974 -3.436 0.231  -0.242 -1.045 C5   5IP 13 
5IP O15  O15  O 0 1 N N N 3.510  -13.633 -2.490 1.497  -0.899 -1.048 O15  5IP 14 
5IP P5   P5   P 0 1 N N N 3.121  -14.300 -1.076 2.757  -0.121 -0.408 P5   5IP 15 
5IP O45  O45  O 0 1 N N N 2.521  -15.697 -1.035 3.098  1.187  -1.059 O45  5IP 16 
5IP O35  O35  O 0 1 N N N 2.325  -13.016 -0.997 3.938  -1.226 -0.416 O35  5IP 17 
5IP O25  O25  O 0 1 N N N 4.741  -14.112 -0.115 2.350  -0.022 1.154  O25  5IP 18 
5IP C4   C4   C 0 1 N N N 3.424  -14.571 -4.655 0.326  1.075  -1.837 C4   5IP 19 
5IP O14  O14  O 0 1 N N N 2.527  -15.690 -4.222 -0.801 1.885  -1.513 O14  5IP 20 
5IP C3   C3   C 0 1 N N R 4.319  -15.239 -5.647 0.378  0.858  -3.356 C3   5IP 21 
5IP O13  O13  O 0 1 N N N 3.412  -15.367 -6.774 1.645  0.299  -3.698 O13  5IP 22 
5IP P3   P3   P 0 1 N N N 3.723  -16.332 -8.005 1.942  -0.022 -5.251 P3   5IP 23 
5IP O43  O43  O 0 1 N N N 3.686  -15.528 -9.289 1.002  -1.001 -5.892 O43  5IP 24 
5IP O33  O33  O 0 1 N N N 5.045  -17.037 -7.694 3.502  -0.449 -5.266 O33  5IP 25 
5IP O23  O23  O 0 1 N N N 2.467  -17.193 -7.836 1.953  1.451  -5.920 O23  5IP 26 
5IP C2   C2   C 0 1 N N R 5.591  -14.339 -5.860 -0.764 -0.053 -3.825 C2   5IP 27 
5IP O12  O12  O 0 1 N N N 5.166  -13.155 -6.436 -0.647 -0.262 -5.230 O12  5IP 28 
5IP P2   P2   P 0 1 N N N 5.763  -12.879 -7.890 -1.746 -1.194 -5.952 P2   5IP 29 
5IP O22  O22  O 0 1 N N N 7.181  -12.303 -7.958 -1.411 -1.041 -7.527 O22  5IP 30 
5IP O32  O32  O 0 1 N N N 5.882  -14.227 -8.634 -1.820 -2.605 -5.446 O32  5IP 31 
5IP O42  O42  O 0 1 N N N 4.683  -11.919 -8.471 -3.104 -0.334 -5.776 O42  5IP 32 
5IP HO46 HO46 H 0 0 N N N 8.809  -12.143 -1.881 -5.577 -1.043 -1.094 HO46 5IP 33 
5IP HO26 HO26 H 0 0 N N N 6.722  -11.978 0.468  -3.925 -3.613 -0.952 HO26 5IP 34 
5IP H6   H6   H 0 1 N N N 5.185  -12.078 -3.577 -0.737 -2.175 -1.077 H6   5IP 35 
5IP H1   H1   H 0 1 N N N 6.361  -12.541 -5.496 -1.662 -1.972 -3.436 H1   5IP 36 
5IP HO31 HO31 H 0 0 N N N 9.593  -11.675 -4.890 2.104  -5.166 -3.229 HO31 5IP 37 
5IP HO21 HO21 H 0 0 N N N 10.796 -13.929 -3.691 -0.949 -5.356 -3.201 HO21 5IP 38 
5IP H5   H5   H 0 1 N N N 4.997  -14.825 -3.243 0.001  -0.000 0.000  H5   5IP 39 
5IP HO35 HO35 H 0 0 N N N 2.158  -12.802 -0.087 4.836  -0.961 -0.125 HO35 5IP 40 
5IP HO25 HO25 H 0 0 N N N 5.469  -14.081 -0.724 2.920  0.498  1.760  HO25 5IP 41 
5IP H4   H4   H 0 1 N N N 2.851  -13.715 -5.040 1.227  1.615  -1.522 H4   5IP 42 
5IP HO14 HO14 H 0 0 N N N 2.337  -16.250 -4.966 -0.897 2.519  -2.239 HO14 5IP 43 
5IP H3   H3   H 0 1 N N N 4.754  -16.215 -5.388 0.305  1.818  -3.880 H3   5IP 44 
5IP HO33 HO33 H 0 0 N N N 5.524  -17.183 -8.501 3.902  -0.755 -6.108 HO33 5IP 45 
5IP HO23 HO23 H 0 0 N N N 2.326  -17.371 -6.914 2.025  1.529  -6.895 HO23 5IP 46 
5IP H2   H2   H 0 1 N N N 6.215  -15.170 -6.222 -1.719 0.461  -3.662 H2   5IP 47 
5IP HO22 HO22 H 0 0 N N N 7.432  -12.184 -8.867 -1.918 -1.576 -8.174 HO22 5IP 48 
5IP HO42 HO42 H 0 0 N N N 4.039  -11.724 -7.801 -3.957 -0.731 -6.056 HO42 5IP 49 
# 
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 
5IP O46 P6   SING N N 1  
5IP O46 HO46 SING N N 2  
5IP P6  O36  DOUB N N 3  
5IP P6  O16  SING N N 4  
5IP P6  O26  SING N N 5  
5IP O26 HO26 SING N N 6  
5IP O16 C6   SING N N 7  
5IP C6  C1   SING N N 8  
5IP C6  C5   SING N N 9  
5IP C6  H6   SING N N 10 
5IP C1  C2   SING N N 11 
5IP C1  O11  SING N N 12 
5IP C1  H1   SING N N 13 
5IP O11 P1   SING N N 14 
5IP P1  O41  DOUB N N 15 
5IP P1  O31  SING N N 16 
5IP P1  O21  SING N N 17 
5IP O31 HO31 SING N N 18 
5IP O21 HO21 SING N N 19 
5IP C5  C4   SING N N 20 
5IP C5  O15  SING N N 21 
5IP C5  H5   SING N N 22 
5IP O15 P5   SING N N 23 
5IP P5  O45  DOUB N N 24 
5IP P5  O35  SING N N 25 
5IP P5  O25  SING N N 26 
5IP O35 HO35 SING N N 27 
5IP O25 HO25 SING N N 28 
5IP C4  C3   SING N N 29 
5IP C4  O14  SING N N 30 
5IP C4  H4   SING N N 31 
5IP O14 HO14 SING N N 32 
5IP C3  O13  SING N N 33 
5IP C3  C2   SING N N 34 
5IP C3  H3   SING N N 35 
5IP O13 P3   SING N N 36 
5IP P3  O43  DOUB N N 37 
5IP P3  O23  SING N N 38 
5IP P3  O33  SING N N 39 
5IP O33 HO33 SING N N 40 
5IP O23 HO23 SING N N 41 
5IP C2  O12  SING N N 42 
5IP C2  H2   SING N N 43 
5IP O12 P2   SING N N 44 
5IP P2  O32  DOUB N N 45 
5IP P2  O42  SING N N 46 
5IP P2  O22  SING N N 47 
5IP O22 HO22 SING N N 48 
5IP O42 HO42 SING N N 49 
# 
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 
5IP SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O 
5IP InChI            InChI                1.02b 
InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6+/m1/s1/f/h8-9,11-12,14-15,17-18,20-21H 
5IP InChIKey         InChI                1.02b CTPQAXVNYGZUAJ-QVSRQYCEDN 
5IP SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O 
5IP SMILES           CACTVS               3.341 O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O 
5IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1([C@@H]([C@H](C([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O 
5IP SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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 
5IP "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3R,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" 
5IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,4R,5R)-3-hydroxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate"         
# 
