data_4IP
# 
_chem_comp.id                                    4IP 
_chem_comp.name                                  INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 O18 P4" 
_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                         ITS 
_chem_comp.formula_weight                        500.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4IP 
_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        1FGY 
_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 
4IP C1   C1   C 0 1 N N N 11.699 37.586 7.957  -0.199 -0.438 1.889  C1   4IP 1  
4IP O1   O1   O 0 1 N N N 10.905 38.413 8.779  -0.312 -1.265 3.049  O1   4IP 2  
4IP C2   C2   C 0 1 N N S 12.782 36.981 8.838  -1.377 -0.710 0.952  C2   4IP 3  
4IP O2   O2   O 0 1 N N N 13.542 38.029 9.445  -1.366 -2.084 0.560  O2   4IP 4  
4IP C3   C3   C 0 1 N N S 13.680 36.083 8.008  -1.256 0.174  -0.289 C3   4IP 5  
4IP O3   O3   O 0 1 N N N 14.703 35.541 8.835  -2.357 -0.079 -1.165 O3   4IP 6  
4IP C4   C4   C 0 1 N N N 14.314 36.874 6.883  0.054  -0.138 -1.013 C4   4IP 7  
4IP O4   O4   O 0 1 N N N 15.136 35.981 6.122  0.065  -1.512 -1.405 O4   4IP 8  
4IP C5   C5   C 0 1 N N R 13.253 37.494 5.982  1.232  0.133  -0.076 C5   4IP 9  
4IP O5   O5   O 0 1 N N N 13.945 38.265 4.982  2.456  -0.159 -0.752 O5   4IP 10 
4IP C6   C6   C 0 1 N N S 12.320 38.394 6.805  1.111  -0.752 1.165  C6   4IP 11 
4IP O6   O6   O 0 1 N N N 11.188 38.738 5.997  2.211  -0.497 2.041  O6   4IP 12 
4IP P1   P1   P 0 1 N N N 9.367  38.080 9.093  -0.405 -0.278 4.317  P1   4IP 13 
4IP O1P  O1P  O 0 1 N N N 8.877  39.142 10.001 -1.591 0.595  4.177  O1P  4IP 14 
4IP O2P  O2P  O 0 1 N N N 9.435  36.728 9.698  -0.535 -1.148 5.666  O2P  4IP 15 
4IP O3P  O3P  O 0 1 N N N 8.659  38.084 7.789  0.923  0.628  4.389  O3P  4IP 16 
4IP P3   P3   P 0 1 N N N 14.931 33.967 9.014  -3.147 1.312  -1.335 P3   4IP 17 
4IP O4P  O4P  O 0 1 N N N 16.089 33.809 9.943  -2.239 2.328  -1.914 O4P  4IP 18 
4IP O5P  O5P  O 0 1 N N N 13.636 33.504 9.568  -4.406 1.098  -2.315 O5P  4IP 19 
4IP O6P  O6P  O 0 1 N N N 15.188 33.386 7.663  -3.666 1.815  0.103  O6P  4IP 20 
4IP P4   P4   P 0 1 N N N 16.748 36.057 6.020  0.202  -1.538 -3.009 P4   4IP 21 
4IP O7P  O7P  O 0 1 N N N 17.212 37.230 6.800  0.221  -3.064 -3.522 O7P  4IP 22 
4IP O8P  O8P  O 0 1 N N N 17.140 34.754 6.604  -1.048 -0.766 -3.667 O8P  4IP 23 
4IP O9P  O9P  O 0 1 N N N 17.087 36.119 4.580  1.460  -0.868 -3.407 O9P  4IP 24 
4IP P5   P5   P 0 1 N N N 13.346 38.614 3.517  3.309  1.205  -0.782 P5   4IP 25 
4IP OPF  1OP5 O 0 1 N N N 12.956 37.336 2.881  4.710  0.947  -1.534 OPF  4IP 26 
4IP OPG  2OP5 O 0 1 N N N 14.417 39.319 2.766  3.569  1.655  0.603  OPG  4IP 27 
4IP OPH  3OP5 O 0 1 N N N 12.217 39.525 3.830  2.480  2.340  -1.567 OPH  4IP 28 
4IP H1   H1   H 0 1 N N N 11.078 36.784 7.493  -0.207 0.609  2.188  H1   4IP 29 
4IP H2   H2   H 0 1 N N N 12.311 36.365 9.639  -2.311 -0.487 1.467  H2   4IP 30 
4IP HO2  HO2  H 0 1 N N N 14.218 37.651 9.995  -1.445 -2.607 1.370  HO2  4IP 31 
4IP H3   H3   H 0 1 N N N 13.066 35.258 7.574  -1.264 1.223  0.009  H3   4IP 32 
4IP H4   H4   H 0 1 N N N 14.922 37.705 7.310  0.140  0.492  -1.898 H4   4IP 33 
4IP H5   H5   H 0 1 N N N 12.625 36.705 5.504  1.224  1.181  0.222  H5   4IP 34 
4IP H6   H6   H 0 1 N N N 12.910 39.271 7.158  1.119  -1.800 0.866  H6   4IP 35 
4IP HO6  HO6  H 0 1 N N N 11.571 39.237 5.285  2.097  -1.074 2.808  HO6  4IP 36 
4IP HO2P PHO2 H 0 0 N N N 8.524  36.530 9.883  -0.587 -0.520 6.399  HO2P 4IP 37 
4IP HO3P PHO3 H 0 0 N N N 7.748  37.886 7.974  1.671  0.022  4.480  HO3P 4IP 38 
4IP HO5P PHO5 H 0 0 N N N 13.771 32.569 9.674  -4.851 1.953  -2.390 HO5P 4IP 39 
4IP HO6P PHO6 H 0 0 N N N 15.323 32.451 7.769  -4.253 1.126  0.444  HO6P 4IP 40 
4IP HO7P PHO7 H 0 0 N N N 18.159 37.274 6.740  0.304  -3.034 -4.485 HO7P 4IP 41 
4IP HO8P PHO8 H 0 0 N N N 18.087 34.798 6.544  -1.845 -1.233 -3.383 HO8P 4IP 42 
4IP HOP1 1HOP H 0 0 N N N 12.604 37.540 2.022  5.188  1.787  -1.529 HOP1 4IP 43 
4IP HOP3 3HOP H 0 0 N N N 11.865 39.729 2.971  2.332  2.008  -2.463 HOP3 4IP 44 
# 
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 
4IP C1  O1   SING N N 1  
4IP C1  C2   SING N N 2  
4IP C1  C6   SING N N 3  
4IP C1  H1   SING N N 4  
4IP O1  P1   SING N N 5  
4IP C2  O2   SING N N 6  
4IP C2  C3   SING N N 7  
4IP C2  H2   SING N N 8  
4IP O2  HO2  SING N N 9  
4IP C3  O3   SING N N 10 
4IP C3  C4   SING N N 11 
4IP C3  H3   SING N N 12 
4IP O3  P3   SING N N 13 
4IP C4  O4   SING N N 14 
4IP C4  C5   SING N N 15 
4IP C4  H4   SING N N 16 
4IP O4  P4   SING N N 17 
4IP C5  O5   SING N N 18 
4IP C5  C6   SING N N 19 
4IP C5  H5   SING N N 20 
4IP O5  P5   SING N N 21 
4IP C6  O6   SING N N 22 
4IP C6  H6   SING N N 23 
4IP O6  HO6  SING N N 24 
4IP P1  O1P  DOUB N N 25 
4IP P1  O2P  SING N N 26 
4IP P1  O3P  SING N N 27 
4IP O2P HO2P SING N N 28 
4IP O3P HO3P SING N N 29 
4IP P3  O4P  DOUB N N 30 
4IP P3  O5P  SING N N 31 
4IP P3  O6P  SING N N 32 
4IP O5P HO5P SING N N 33 
4IP O6P HO6P SING N N 34 
4IP P4  O7P  SING N N 35 
4IP P4  O8P  SING N N 36 
4IP P4  O9P  DOUB N N 37 
4IP O7P HO7P SING N N 38 
4IP O8P HO8P SING N N 39 
4IP P5  OPF  SING N N 40 
4IP P5  OPG  DOUB N N 41 
4IP P5  OPH  SING N N 42 
4IP OPF HOP1 SING N N 43 
4IP OPH HOP3 SING N N 44 
# 
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 
4IP SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O 
4IP InChI            InChI                1.02b 
InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h9-10,12-13,15-16,18-19H 
4IP InChIKey         InChI                1.02b CIPFCGZLFXVXBG-TYXIIKRODG 
4IP SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O 
4IP SMILES           CACTVS               3.341 O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O 
4IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O 
4IP SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(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 
4IP "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3S,4S,5S,6S)-4,6-dihydroxycyclohexane-1,2,3,5-tetrayl tetrakis[dihydrogen (phosphate)]" 
4IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl] dihydrogen phosphate"           
# 
