data_4PT
# 
_chem_comp.id                                    4PT 
_chem_comp.name                                  "(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H36 O22 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-21 
_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                        716.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1W1G 
_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 
4PT O0F  O0F  O 0 1 N N N 11.517 38.521 0.554  0.294  -2.241 -8.546  O0F  4PT 1  
4PT C0E  C0E  C 0 1 N N N 10.690 37.426 0.100  0.513  -1.143 -7.666  C0E  4PT 2  
4PT C0C  C0C  C 0 1 N N R 9.693  37.105 1.215  -0.433 -1.265 -6.479  C0C  4PT 3  
4PT O0D  O0D  O 0 1 N N N 8.946  35.932 0.901  -0.161 -2.505 -5.823  O0D  4PT 4  
4PT C0B  C0B  C 0 1 N N N 10.383 36.857 2.565  -0.226 -0.129 -5.483  C0B  4PT 5  
4PT OP1  OP1  O 0 1 N N N 9.373  36.741 3.576  1.103  -0.157 -4.992  OP1  4PT 6  
4PT P1   P1   P 0 1 N N S 9.623  37.416 4.970  1.383  0.385  -3.491  P1   4PT 7  
4PT OP3  OP3  O 0 1 N N N 8.304  37.033 5.836  0.763  1.880  -3.508  OP3  4PT 8  
4PT OP2  OP2  O 0 1 N N N 9.855  38.885 4.872  2.816  0.320  -3.048  OP2  4PT 9  
4PT O1   O1   O 0 1 N N N 10.932 36.770 5.561  0.357  -0.474 -2.587  O1   4PT 10 
4PT C1   C1   C 0 1 N N N 10.876 35.356 5.840  0.219  -0.178 -1.198  C1   4PT 11 
4PT C2   C2   C 0 1 N N S 10.539 35.069 7.324  1.582  -0.367 -0.532  C2   4PT 12 
4PT O2   O2   O 0 1 N N N 11.525 35.653 8.193  2.028  -1.714 -0.725  O2   4PT 13 
4PT C3   C3   C 0 1 N N S 10.590 33.529 7.549  1.478  -0.095 0.968   C3   4PT 14 
4PT O3   O3   O 0 1 N N N 10.328 33.238 8.935  2.759  -0.310 1.560   O3   4PT 15 
4PT P3   P3   P 0 1 N N N 8.997  32.361 9.169  3.997  0.588  1.044   P3   4PT 16 
4PT O11  O11  O 0 1 N N N 7.761  33.132 8.616  5.200  0.205  2.055   O11  4PT 17 
4PT O10  O10  O 0 1 N N N 8.902  32.306 10.783 3.575  2.076  1.517   O10  4PT 18 
4PT O12  O12  O 0 1 N N N 9.070  31.012 8.487  4.318  0.454  -0.415  O12  4PT 19 
4PT C4   C4   C 0 1 N N N 11.957 32.926 7.201  0.442  -1.002 1.639   C4   4PT 20 
4PT O4   O4   O 0 1 N N N 11.897 31.499 7.268  0.304  -0.569 2.995   O4   4PT 21 
4PT P4   P4   P 0 1 N N N 12.462 30.732 8.608  -0.736 -1.360 3.942   P4   4PT 22 
4PT OP5  OP5  O 0 1 N N N 11.125 29.984 9.038  -0.479 -0.730 5.409   OP5  4PT 23 
4PT OP6  OP6  O 0 1 N N N 13.549 29.774 8.016  -0.067 -2.829 4.045   OP6  4PT 24 
4PT OP4  OP4  O 0 1 N N N 13.155 31.690 9.571  -2.162 -1.344 3.477   OP4  4PT 25 
4PT C5   C5   C 0 1 N N R 12.369 33.292 5.756  -0.924 -0.915 0.947   C5   4PT 26 
4PT O5   O5   O 0 1 N N N 13.730 32.958 5.652  -1.768 -1.952 1.456   O5   4PT 27 
4PT P5   P5   P 0 1 N N N 14.154 31.589 4.862  -1.328 -3.482 1.201   P5   4PT 28 
4PT OP8  OP8  O 0 1 N N N 14.949 30.783 5.998  -1.466 -3.664 -0.400  OP8  4PT 29 
4PT OP7  OP7  O 0 1 N N N 15.304 31.955 3.862  -2.592 -4.310 1.779   OP7  4PT 30 
4PT OP9  OP9  O 0 1 N N N 12.938 30.864 4.384  0.001  -3.870 1.779   OP9  4PT 31 
4PT C6   C6   C 0 1 N N S 12.231 34.783 5.495  -0.843 -1.089 -0.573  C6   4PT 32 
4PT O6   O6   O 0 1 N N N 12.483 35.004 4.089  -2.124 -0.751 -1.114  O6   4PT 33 
4PT C0L  C0L  C 0 1 N N N ?      ?      ?      1.078  -2.271 -9.669  C0L  4PT 34 
4PT O0M  O0M  O 0 1 N N N ?      ?      ?      1.930  -1.444 -9.964  O0M  4PT 35 
4PT C0N  C0N  C 0 1 N N N ?      ?      ?      0.722  -3.489 -10.490 C0N  4PT 36 
4PT C0P  C0P  C 0 1 N N N ?      ?      ?      1.543  -3.572 -11.775 C0P  4PT 37 
4PT C0Q  C0Q  C 0 1 N N N ?      ?      ?      1.200  -4.817 -12.576 C0Q  4PT 38 
4PT C0G  C0G  C 0 1 N N S ?      ?      ?      -1.326 -3.058 -5.216  C0G  4PT 39 
4PT O0H  O0H  O 0 1 N N N ?      ?      ?      -1.851 -2.209 -4.199  O0H  4PT 40 
4PT C0I  C0I  C 0 1 N N N ?      ?      ?      -0.933 -4.378 -4.547  C0I  4PT 41 
4PT C0J  C0J  C 0 1 N N N ?      ?      ?      -2.112 -5.051 -3.843  C0J  4PT 42 
4PT C0K  C0K  C 0 1 N N N ?      ?      ?      -1.704 -6.376 -3.219  C0K  4PT 43 
4PT H0E1 1H0E H 0 0 N N N 10.153 37.713 -0.816 1.560  -1.174 -7.345  H0E1 4PT 44 
4PT H0E2 2H0E H 0 0 N N N 11.308 36.546 -0.129 0.329  -0.220 -8.225  H0E2 4PT 45 
4PT H0C  H0C  H 0 1 N N N 9.038  37.985 1.295  -1.474 -1.308 -6.818  H0C  4PT 46 
4PT H0B1 1H0B H 0 0 N N N 10.972 35.929 2.518  -0.904 -0.214 -4.629  H0B1 4PT 47 
4PT H0B2 2H0B H 0 0 N N N 11.059 37.692 2.802  -0.376 0.845  -5.958  H0B2 4PT 48 
4PT HP3  HP3  H 0 1 N N N 8.538  36.958 6.754  1.290  2.606  -3.904  HP3  4PT 49 
4PT H1   H1   H 0 1 N N N 10.077 34.893 5.243  -0.097 0.869  -1.129  H1   4PT 50 
4PT H2   H2   H 0 1 N N N 9.547  35.490 7.546  2.339  0.274  -0.996  H2   4PT 51 
4PT HA   HA   H 0 1 N N N 12.335 35.782 7.713  1.250  -2.219 -1.001  HA   4PT 52 
4PT H3   H3   H 0 1 N N N 9.831  33.087 6.886  1.225  0.957  1.144   H3   4PT 53 
4PT H11  H11  H 0 1 N N N 7.144  33.289 9.321  6.090  0.585  1.899   H11  4PT 54 
4PT H10  H10  H 0 1 N N N 9.777  32.295 11.152 4.128  2.837  1.239   H10  4PT 55 
4PT H4   H4   H 0 1 N N N 12.684 33.328 7.922  0.794  -2.039 1.686   H4   4PT 56 
4PT HP5  HP5  H 0 1 N N N 11.133 29.835 9.976  -1.050 -1.016 6.154   HP5  4PT 57 
4PT HP6  HP6  H 0 1 N N N 13.341 29.580 7.110  -0.560 -3.543 4.502   HP6  4PT 58 
4PT H5   H5   H 0 1 N N N 11.729 32.762 5.035  -1.421 0.029  1.201   H5   4PT 59 
4PT HP8  HP8  H 0 1 N N N 15.106 29.893 5.704  -1.188 -4.512 -0.807  HP8  4PT 60 
4PT HP7  HP7  H 0 1 N N N 14.949 32.029 2.984  -2.537 -5.288 1.827   HP7  4PT 61 
4PT H6   H6   H 0 1 N N N 12.952 35.295 6.149  -0.671 -2.138 -0.843  H6   4PT 62 
4PT HB   HB   H 0 1 N N N 11.657 35.052 3.623  -2.780 -1.146 -0.522  HB   4PT 63 
4PT H0N1 1H0N H 0 0 N N N ?      ?      ?      0.905  -4.379 -9.877  H0N1 4PT 64 
4PT H0N2 2H0N H 0 0 N N N ?      ?      ?      -0.344 -3.436 -10.735 H0N2 4PT 65 
4PT H0P1 1H0P H 0 0 N N N ?      ?      ?      1.361  -2.683 -12.392 H0P1 4PT 66 
4PT H0P2 2H0P H 0 0 N N N ?      ?      ?      2.613  -3.578 -11.536 H0P2 4PT 67 
4PT H0Q1 1H0Q H 0 0 N N N ?      ?      ?      1.800  -4.856 -13.491 H0Q1 4PT 68 
4PT H0Q2 2H0Q H 0 0 N N N ?      ?      ?      1.403  -5.724 -11.997 H0Q2 4PT 69 
4PT H0Q3 3H0Q H 0 0 N N N ?      ?      ?      0.143  -4.821 -12.862 H0Q3 4PT 70 
4PT H0G  H0G  H 0 1 N N N ?      ?      ?      -2.104 -3.247 -5.966  H0G  4PT 71 
4PT H0H  H0H  H 0 1 N N N ?      ?      ?      -2.548 -1.668 -4.608  H0H  4PT 72 
4PT H0I1 1H0I H 0 0 N N N ?      ?      ?      -0.136 -4.190 -3.815  H0I1 4PT 73 
4PT H0I2 2H0I H 0 0 N N N ?      ?      ?      -0.508 -5.054 -5.299  H0I2 4PT 74 
4PT H0J1 1H0J H 0 0 N N N ?      ?      ?      -2.510 -4.397 -3.059  H0J1 4PT 75 
4PT H0J2 2H0J H 0 0 N N N ?      ?      ?      -2.921 -5.227 -4.561  H0J2 4PT 76 
4PT H0K1 1H0K H 0 0 N N N ?      ?      ?      -1.333 -7.071 -3.980  H0K1 4PT 77 
4PT H0K2 2H0K H 0 0 N N N ?      ?      ?      -0.916 -6.232 -2.473  H0K2 4PT 78 
4PT H0K3 3H0K H 0 0 N N N ?      ?      ?      -2.561 -6.842 -2.723  H0K3 4PT 79 
# 
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 
4PT O0F C0E  SING N N 1  
4PT O0F C0L  SING N N 2  
4PT C0E C0C  SING N N 3  
4PT C0E H0E1 SING N N 4  
4PT C0E H0E2 SING N N 5  
4PT C0C O0D  SING N N 6  
4PT C0C C0B  SING N N 7  
4PT C0C H0C  SING N N 8  
4PT O0D C0G  SING N N 9  
4PT C0B OP1  SING N N 10 
4PT C0B H0B1 SING N N 11 
4PT C0B H0B2 SING N N 12 
4PT OP1 P1   SING N N 13 
4PT P1  OP3  SING N N 14 
4PT P1  OP2  DOUB N N 15 
4PT P1  O1   SING N N 16 
4PT OP3 HP3  SING N N 17 
4PT O1  C1   SING N N 18 
4PT C1  C2   SING N N 19 
4PT C1  C6   SING N N 20 
4PT C1  H1   SING N N 21 
4PT C2  O2   SING N N 22 
4PT C2  C3   SING N N 23 
4PT C2  H2   SING N N 24 
4PT O2  HA   SING N N 25 
4PT C3  O3   SING N N 26 
4PT C3  C4   SING N N 27 
4PT C3  H3   SING N N 28 
4PT O3  P3   SING N N 29 
4PT P3  O11  SING N N 30 
4PT P3  O10  SING N N 31 
4PT P3  O12  DOUB N N 32 
4PT O11 H11  SING N N 33 
4PT O10 H10  SING N N 34 
4PT C4  O4   SING N N 35 
4PT C4  C5   SING N N 36 
4PT C4  H4   SING N N 37 
4PT O4  P4   SING N N 38 
4PT P4  OP5  SING N N 39 
4PT P4  OP6  SING N N 40 
4PT P4  OP4  DOUB N N 41 
4PT OP5 HP5  SING N N 42 
4PT OP6 HP6  SING N N 43 
4PT C5  O5   SING N N 44 
4PT C5  C6   SING N N 45 
4PT C5  H5   SING N N 46 
4PT O5  P5   SING N N 47 
4PT P5  OP8  SING N N 48 
4PT P5  OP7  SING N N 49 
4PT P5  OP9  DOUB N N 50 
4PT OP8 HP8  SING N N 51 
4PT OP7 HP7  SING N N 52 
4PT C6  O6   SING N N 53 
4PT C6  H6   SING N N 54 
4PT O6  HB   SING N N 55 
4PT C0L O0M  DOUB N N 56 
4PT C0L C0N  SING N N 57 
4PT C0N C0P  SING N N 58 
4PT C0N H0N1 SING N N 59 
4PT C0N H0N2 SING N N 60 
4PT C0P C0Q  SING N N 61 
4PT C0P H0P1 SING N N 62 
4PT C0P H0P2 SING N N 63 
4PT C0Q H0Q1 SING N N 64 
4PT C0Q H0Q2 SING N N 65 
4PT C0Q H0Q3 SING N N 66 
4PT C0G O0H  SING N N 67 
4PT C0G C0I  SING N N 68 
4PT C0G H0G  SING N N 69 
4PT O0H H0H  SING N N 70 
4PT C0I C0J  SING N N 71 
4PT C0I H0I1 SING N N 72 
4PT C0I H0I2 SING N N 73 
4PT C0J C0K  SING N N 74 
4PT C0J H0J1 SING N N 75 
4PT C0J H0J2 SING N N 76 
4PT C0K H0K1 SING N N 77 
4PT C0K H0K2 SING N N 78 
4PT C0K H0K3 SING N N 79 
# 
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 
4PT SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O 
4PT InChI            InChI                1.02b 
;InChI=1/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1/f/h22-23,25-26,28-29,31H
;
4PT InChIKey         InChI                1.02b JPQZDANYJXWKKH-BINZCDHODR 
4PT SMILES_CANONICAL CACTVS               3.341 CCCC(O)O[C@H](COC(=O)CCC)CO[P@](O)(=O)O[C@@H]1[C@H](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 
4PT SMILES           CACTVS               3.341 CCCC(O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O 
4PT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O 
4PT SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)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 
4PT "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate" 
4PT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-[(1S)-1-hydroxybutoxy]propyl] butanoate"          
# 
