data_IP5
# 
_chem_comp.id                                    IP5 
_chem_comp.name                                  "(1R,2S,3R,4S,5S,6R)-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(1,2,3,4,5)P5 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-25 
_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                     IP5 
_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                  EBI 
# 
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 
IP5 O16  O16  O 0 1 N N N -14.516 -20.193 -27.003 -0.212 -0.751 -2.460 O16  IP5 1  
IP5 C6   C6   C 0 1 N N N -15.792 -20.781 -26.699 1.037  -0.699 -1.774 C6   IP5 2  
IP5 C1   C1   C 0 1 N N S -16.610 -19.815 -25.845 0.759  -0.745 -0.266 C1   IP5 3  
IP5 O11  O11  O 0 1 N N N -15.862 -19.636 -24.646 1.950  -0.389 0.433  O11  IP5 4  
IP5 P1   P1   P 0 1 N N N -15.930 -18.322 -23.744 1.909  -0.366 2.046  P1   IP5 5  
IP5 O41  O41  O 0 1 N N N -17.323 -18.458 -23.139 0.912  0.860  2.390  O41  IP5 6  
IP5 O31  O31  O 0 1 N N N -14.741 -18.526 -22.825 3.367  0.221  2.428  O31  IP5 7  
IP5 O21  O21  O 0 1 N N N -15.863 -17.111 -24.663 1.564  -1.675 2.694  O21  IP5 8  
IP5 C5   C5   C 0 1 N N R -16.543 -21.084 -28.016 1.945  -1.848 -2.255 C5   IP5 9  
IP5 O15  O15  O 0 1 N N N -15.807 -22.050 -28.793 3.290  -1.598 -1.854 O15  IP5 10 
IP5 P5   P5   P 0 1 N N N -15.306 -21.855 -30.331 4.004  -0.256 -2.390 P5   IP5 11 
IP5 O45  O45  O 0 1 N N N -13.998 -22.582 -30.536 4.145  -0.500 -3.982 O45  IP5 12 
IP5 O35  O35  O 0 1 N N N -15.354 -20.377 -30.535 5.519  -0.427 -1.851 O35  IP5 13 
IP5 O25  O25  O 0 1 N N N -16.483 -22.502 -31.044 3.332  1.027  -1.995 O25  IP5 14 
IP5 C4   C4   C 0 1 N N S -18.018 -21.570 -27.824 1.501  -3.234 -1.752 C4   IP5 15 
IP5 O14  O14  O 0 1 N N N -18.752 -21.483 -29.043 0.322  -3.619 -2.455 O14  IP5 16 
IP5 P4   P4   P 0 1 N N N -19.517 -22.763 -29.683 -0.340 -5.046 -2.101 P4   IP5 17 
IP5 O44  O44  O 0 1 N N N -18.428 -23.592 -30.176 0.752  -6.119 -2.620 O44  IP5 18 
IP5 O34  O34  O 0 1 N N N -20.290 -23.542 -28.644 -1.525 -5.162 -3.195 O34  IP5 19 
IP5 O24  O24  O 0 1 N N N -20.474 -22.153 -30.688 -0.776 -5.212 -0.674 O24  IP5 20 
IP5 C3   C3   C 0 1 N N N -18.764 -20.600 -26.887 1.224  -3.262 -0.241 C3   IP5 21 
IP5 O13  O13  O 0 1 N N N -20.089 -21.112 -26.701 2.450  -3.141 0.478  O13  IP5 22 
IP5 P3   P3   P 0 1 N N N -21.359 -20.141 -26.479 3.607  -4.233 0.202  P3   IP5 23 
IP5 O43  O43  O 0 1 N N N -21.069 -19.383 -25.190 2.986  -5.609 0.782  O43  IP5 24 
IP5 O33  O33  O 0 1 N N N -21.471 -19.302 -27.720 4.098  -4.298 -1.215 O33  IP5 25 
IP5 O23  O23  O 0 1 N N N -22.545 -21.060 -26.377 4.731  -3.841 1.297  O23  IP5 26 
IP5 C2   C2   C 0 1 N N S -18.009 -20.406 -25.565 0.267  -2.134 0.166  C2   IP5 27 
IP5 O12  O12  O 0 1 N N N -17.894 -21.710 -24.940 0.069  -2.140 1.578  O12  IP5 28 
IP5 P2   P2   P 0 1 N N N -18.154 -21.979 -23.392 -0.451 -3.503 2.266  P2   IP5 29 
IP5 O22  O22  O 0 1 N N N -18.128 -20.731 -22.512 -1.953 -3.677 1.693  O22  IP5 30 
IP5 O32  O32  O 0 1 N N N -19.469 -22.655 -23.228 0.446  -4.692 2.086  O32  IP5 31 
IP5 O42  O42  O 0 1 N N N -16.913 -22.720 -23.033 -0.688 -3.052 3.801  O42  IP5 32 
IP5 HO16 HO16 H 0 0 N N N -14.442 -20.063 -27.941 -0.069 -1.306 -3.240 HO16 IP5 33 
IP5 H6   H6   H 0 1 N N N -15.644 -21.717 -26.141 1.513  0.258  -2.022 H6   IP5 34 
IP5 H1   H1   H 0 1 N N N -16.778 -18.851 -26.347 0.001  -0.001 0.005  H1   IP5 35 
IP5 HO41 HO41 H 0 0 N N N -17.256 -18.486 -22.192 0.678  1.032  3.327  HO41 IP5 36 
IP5 HO31 HO31 H 0 0 N N N -13.945 -18.569 -23.341 3.635  0.251  3.371  HO31 IP5 37 
IP5 H5   H5   H 0 1 N N N -16.609 -20.124 -28.549 1.933  -1.858 -3.352 H5   IP5 38 
IP5 HO45 HO45 H 0 0 N N N -13.862 -22.735 -31.464 4.503  0.221  -4.543 HO45 IP5 39 
IP5 HO35 HO35 H 0 0 N N N -15.364 -19.941 -29.691 6.151  0.314  -1.968 HO35 IP5 40 
IP5 H4   H4   H 0 1 N N N -17.960 -22.600 -27.443 2.284  -3.965 -1.984 H4   IP5 41 
IP5 HO44 HO44 H 0 0 N N N -18.560 -23.773 -31.099 0.595  -7.073 -2.454 HO44 IP5 42 
IP5 HO34 HO34 H 0 0 N N N -20.452 -24.422 -28.963 -2.152 -5.914 -3.138 HO34 IP5 43 
IP5 H3   H3   H 0 1 N N N -18.824 -19.597 -27.334 0.782  -4.223 0.048  H3   IP5 44 
IP5 HO43 HO43 H 0 0 N N N -21.009 -19.997 -24.468 3.491  -6.442 0.668  HO43 IP5 45 
IP5 HO23 HO23 H 0 0 N N N -22.718 -21.254 -25.463 5.594  -4.307 1.278  HO23 IP5 46 
IP5 H2   H2   H 0 1 N N N -18.543 -19.710 -24.902 -0.713 -2.320 -0.288 H2   IP5 47 
IP5 HO22 HO22 H 0 0 N N N -18.123 -20.988 -21.597 -2.460 -4.484 1.927  HO22 IP5 48 
IP5 HO42 HO42 H 0 0 N N N -16.400 -22.878 -23.817 -0.924 -3.735 4.465  HO42 IP5 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 
IP5 O16 C6   SING N N 1  
IP5 O16 HO16 SING N N 2  
IP5 C6  C5   SING N N 3  
IP5 C6  C1   SING N N 4  
IP5 C6  H6   SING N N 5  
IP5 C1  C2   SING N N 6  
IP5 C1  O11  SING N N 7  
IP5 C1  H1   SING N N 8  
IP5 O11 P1   SING N N 9  
IP5 P1  O21  DOUB N N 10 
IP5 P1  O41  SING N N 11 
IP5 P1  O31  SING N N 12 
IP5 O41 HO41 SING N N 13 
IP5 O31 HO31 SING N N 14 
IP5 C5  O15  SING N N 15 
IP5 C5  C4   SING N N 16 
IP5 C5  H5   SING N N 17 
IP5 O15 P5   SING N N 18 
IP5 P5  O25  DOUB N N 19 
IP5 P5  O45  SING N N 20 
IP5 P5  O35  SING N N 21 
IP5 O45 HO45 SING N N 22 
IP5 O35 HO35 SING N N 23 
IP5 C4  O14  SING N N 24 
IP5 C4  C3   SING N N 25 
IP5 C4  H4   SING N N 26 
IP5 O14 P4   SING N N 27 
IP5 P4  O24  DOUB N N 28 
IP5 P4  O44  SING N N 29 
IP5 P4  O34  SING N N 30 
IP5 O44 HO44 SING N N 31 
IP5 O34 HO34 SING N N 32 
IP5 C3  O13  SING N N 33 
IP5 C3  C2   SING N N 34 
IP5 C3  H3   SING N N 35 
IP5 O13 P3   SING N N 36 
IP5 P3  O33  DOUB N N 37 
IP5 P3  O23  SING N N 38 
IP5 P3  O43  SING N N 39 
IP5 O43 HO43 SING N N 40 
IP5 O23 HO23 SING N N 41 
IP5 C2  O12  SING N N 42 
IP5 C2  H2   SING N N 43 
IP5 O12 P2   SING N N 44 
IP5 P2  O32  DOUB N N 45 
IP5 P2  O42  SING N N 46 
IP5 P2  O22  SING N N 47 
IP5 O22 HO22 SING N N 48 
IP5 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 
IP5 SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O 
IP5 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-/m0/s1/f/h8-9,11-12,14-15,17-18,20-21H 
IP5 InChIKey         InChI                1.02b CTPQAXVNYGZUAJ-QBJXMUNZDQ 
IP5 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 
IP5 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 
IP5 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 
IP5 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 
IP5 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3R,4S,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" 
IP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate"         
# 
