data_I2P
# 
_chem_comp.id                                    I2P 
_chem_comp.name                                  D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE 
_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                         ? 
_chem_comp.formula_weight                        420.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I2P 
_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        1DJY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
I2P C1   C1   C 0 1 N N S 82.013 41.494 -22.502 1.970  -0.598 -1.256 C1   I2P 1  
I2P C2   C2   C 0 1 N N S 81.043 40.303 -22.433 0.586  -0.789 -1.879 C2   I2P 2  
I2P C3   C3   C 0 1 N N S 81.866 38.991 -22.501 -0.378 -1.330 -0.821 C3   I2P 3  
I2P C4   C4   C 0 1 N N R 82.917 39.098 -21.359 -0.473 -0.336 0.338  C4   I2P 4  
I2P C5   C5   C 0 1 N N R 83.675 40.473 -21.305 0.911  -0.146 0.960  C5   I2P 5  
I2P C6   C6   C 0 1 N N S 82.814 41.713 -21.265 1.876  0.394  -0.096 C6   I2P 6  
I2P O1   O1   O 0 1 N N N 81.452 42.724 -22.645 2.871  -0.093 -2.244 O1   I2P 7  
I2P O2   O2   O 0 1 N N N 80.260 40.334 -21.201 0.105  0.466  -2.364 O2   I2P 8  
I2P O3   O3   O 0 1 N N N 80.921 37.956 -22.169 -1.671 -1.508 -1.403 O3   I2P 9  
I2P O4   O4   O 0 1 N N N 83.969 38.289 -21.829 -1.373 -0.842 1.325  O4   I2P 10 
I2P O5   O5   O 0 1 N N N 84.356 40.533 -20.057 0.823  0.781  2.043  O5   I2P 11 
I2P O6   O6   O 0 1 N N N 83.618 42.862 -21.429 3.169  0.572  0.484  O6   I2P 12 
I2P P2   P2   P 0 1 N N N 79.085 41.386 -21.152 -0.133 0.292  -3.947 P2   I2P 13 
I2P O21  O21  O 0 1 N N N 80.007 42.607 -20.907 -1.128 -0.777 -4.181 O21  I2P 14 
I2P O22  O22  O 0 1 N N N 77.990 40.973 -20.061 -0.678 1.676  -4.563 O22  I2P 15 
I2P O23  O23  O 0 1 N N N 78.465 41.914 -22.517 1.255  -0.102 -4.659 O23  I2P 16 
I2P P4   P4   P 0 1 N N N 84.613 37.054 -21.065 -2.560 0.236  1.468  P4   I2P 17 
I2P O41  O41  O 0 1 N N N 83.593 36.497 -19.996 -3.244 0.393  0.164  O41  I2P 18 
I2P O42  O42  O 0 1 N N N 85.958 37.576 -20.517 -3.618 -0.271 2.570  O42  I2P 19 
I2P O43  O43  O 0 1 N N N 84.996 35.951 -22.195 -1.946 1.652  1.926  O43  I2P 20 
I2P P5   P5   P 0 1 N N N 86.013 40.775 -20.002 1.310  0.001  3.365  P5   I2P 21 
I2P O51  O51  O 0 1 N N N 86.864 40.199 -21.293 2.705  -0.459 3.180  O51  I2P 22 
I2P O52  O52  O 0 1 N N N 86.227 42.301 -19.990 1.236  0.992  4.631  O52  I2P 23 
I2P O53  O53  O 0 1 N N N 86.486 40.122 -18.593 0.355  -1.269 3.621  O53  I2P 24 
I2P H1   H1   H 0 1 N N N 82.599 41.172 -23.394 2.337  -1.555 -0.886 H1   I2P 25 
I2P H2   H2   H 0 1 N N N 80.332 40.360 -23.290 0.653  -1.496 -2.705 H2   I2P 26 
I2P H3   H3   H 0 1 N N N 82.362 38.800 -23.480 -0.011 -2.287 -0.451 H3   I2P 27 
I2P H4   H4   H 0 1 N N N 82.400 38.881 -20.395 -0.839 0.620  -0.032 H4   I2P 28 
I2P H5   H5   H 0 1 N N N 84.289 40.485 -22.235 1.278  -1.103 1.330  H5   I2P 29 
I2P H6   H6   H 0 1 N N N 82.232 41.862 -20.325 1.509  1.352  -0.467 H6   I2P 30 
I2P HO1  HO1  H 0 1 N N N 82.051 43.459 -22.687 3.729  0.012  -1.811 HO1  I2P 31 
I2P HO3  HO3  H 0 1 N N N 81.425 37.152 -22.210 -1.567 -2.139 -2.128 HO3  I2P 32 
I2P HO6  HO6  H 0 1 N N N 84.128 43.001 -20.640 3.744  0.913  -0.213 HO6  I2P 33 
I2P HO22 2HO2 H 0 0 N N N 77.282 41.606 -20.031 -0.808 1.529  -5.510 HO22 I2P 34 
I2P HO23 3HO2 H 0 0 N N N 77.757 42.547 -22.487 1.874  0.619  -4.483 HO23 I2P 35 
I2P HO42 2HO4 H 0 0 N N N 86.343 36.837 -20.060 -4.310 0.401  2.625  HO42 I2P 36 
I2P HO43 3HO4 H 0 0 N N N 85.381 35.212 -21.738 -1.511 1.506  2.777  HO43 I2P 37 
I2P HO52 2HO5 H 0 0 N N N 87.166 42.438 -19.958 1.535  0.487  5.399  HO52 I2P 38 
I2P HO53 3HO5 H 0 0 N N N 87.425 40.259 -18.561 -0.541 -0.926 3.736  HO53 I2P 39 
# 
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 
I2P C1  C2   SING N N 1  
I2P C1  C6   SING N N 2  
I2P C1  O1   SING N N 3  
I2P C1  H1   SING N N 4  
I2P C2  C3   SING N N 5  
I2P C2  O2   SING N N 6  
I2P C2  H2   SING N N 7  
I2P C3  C4   SING N N 8  
I2P C3  O3   SING N N 9  
I2P C3  H3   SING N N 10 
I2P C4  C5   SING N N 11 
I2P C4  O4   SING N N 12 
I2P C4  H4   SING N N 13 
I2P C5  C6   SING N N 14 
I2P C5  O5   SING N N 15 
I2P C5  H5   SING N N 16 
I2P C6  O6   SING N N 17 
I2P C6  H6   SING N N 18 
I2P O1  HO1  SING N N 19 
I2P O2  P2   SING N N 20 
I2P O3  HO3  SING N N 21 
I2P O4  P4   SING N N 22 
I2P O5  P5   SING N N 23 
I2P O6  HO6  SING N N 24 
I2P P2  O21  DOUB N N 25 
I2P P2  O22  SING N N 26 
I2P P2  O23  SING N N 27 
I2P O22 HO22 SING N N 28 
I2P O23 HO23 SING N N 29 
I2P P4  O41  DOUB N N 30 
I2P P4  O42  SING N N 31 
I2P P4  O43  SING N N 32 
I2P O42 HO42 SING N N 33 
I2P O43 HO43 SING N N 34 
I2P P5  O51  DOUB N N 35 
I2P P5  O52  SING N N 36 
I2P P5  O53  SING N N 37 
I2P O52 HO52 SING N N 38 
I2P O53 HO53 SING N N 39 
# 
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 
I2P SMILES           ACDLabs              10.04 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O                                                                                                                                 
I2P InChI            InChI                1.02b InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6+/m0/s1/f/h10-11,13-14,16-17H 
I2P InChIKey         InChI                1.02b MMWCIQZXVOZEGG-DYPVGPEIDC                                                                                                                                                         
I2P SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O                                                                                                 
I2P SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O                                                                                                         
I2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O                                                                                                    
I2P SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=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 
I2P "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4S,5S,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]"  
I2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,2S,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] dihydrogen phosphate" 
# 
