data_IP2
# 
_chem_comp.id                                    IP2 
_chem_comp.name                                  D-MYO-INOSITOL-4,5-BISPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O12 P2" 
_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                         ? 
_chem_comp.formula_weight                        340.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IP2 
_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        1DJZ 
_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 
IP2 C1   C1   C 0 1 N N R 80.456 41.501 -22.501 0.415  0.299  2.981  C1   IP2 1  
IP2 C2   C2   C 0 1 N N S 80.073 40.019 -22.522 -1.098 0.405  2.789  C2   IP2 2  
IP2 C3   C3   C 0 1 N N S 81.203 38.946 -22.647 -1.397 1.047  1.433  C3   IP2 3  
IP2 C4   C4   C 0 1 N N R 82.498 39.233 -21.847 -0.800 0.186  0.318  C4   IP2 4  
IP2 C5   C5   C 0 1 N N R 82.981 40.698 -22.018 0.713  0.080  0.510  C5   IP2 5  
IP2 C6   C6   C 0 1 N N S 81.831 41.746 -21.795 1.012  -0.562 1.866  C6   IP2 6  
IP2 O1   O1   O 0 1 N N N 79.382 42.035 -21.709 0.694  -0.300 4.248  O1   IP2 7  
IP2 O2   O2   O 0 1 N N N 79.338 39.869 -21.302 -1.677 -0.900 2.835  O2   IP2 8  
IP2 O3   O3   O 0 1 N N N 80.657 37.816 -22.009 -2.811 1.146  1.254  O3   IP2 9  
IP2 O4   O4   O 0 1 N N N 83.573 38.257 -22.082 -1.079 0.786  -0.948 O4   IP2 10 
IP2 O5   O5   O 0 1 N N N 83.908 40.864 -20.915 1.270  -0.724 -0.530 O5   IP2 11 
IP2 O6   O6   O 0 1 N N N 82.327 43.068 -22.033 2.426  -0.661 2.046  O6   IP2 12 
IP2 P4   P4   P 0 1 N N N 84.281 37.161 -21.036 -1.937 -0.283 -1.790 P4   IP2 13 
IP2 O41  O41  O 0 1 N N N 83.357 36.885 -19.724 -3.192 -0.589 -1.067 O41  IP2 14 
IP2 O42  O42  O 0 1 N N N 85.749 37.669 -20.556 -2.288 0.330  -3.237 O42  IP2 15 
IP2 O43  O43  O 0 1 N N N 84.532 35.739 -21.780 -1.081 -1.634 -1.974 O43  IP2 16 
IP2 P5   P5   P 0 1 N N N 85.525 41.111 -20.938 2.326  0.200  -1.319 P5   IP2 17 
IP2 O51  O51  O 0 1 N N N 85.741 42.690 -21.205 3.380  0.653  -0.384 O51  IP2 18 
IP2 O52  O52  O 0 1 N N N 86.155 40.736 -19.482 2.996  -0.647 -2.512 O52  IP2 19 
IP2 O53  O53  O 0 1 N N N 86.265 40.243 -22.100 1.566  1.480  -1.931 O53  IP2 20 
IP2 H1   H1   H 0 1 N N N 80.577 41.951 -23.513 0.856  1.295  2.946  H1   IP2 21 
IP2 H2   H2   H 0 1 N N N 79.520 39.806 -23.466 -1.523 1.018  3.583  H2   IP2 22 
IP2 H3   H3   H 0 1 N N N 81.484 38.875 -23.723 -0.955 2.043  1.398  H3   IP2 23 
IP2 H4   H4   H 0 1 N N N 82.217 39.103 -20.775 -1.241 -0.810 0.353  H4   IP2 24 
IP2 H5   H5   H 0 1 N N N 83.389 40.862 -23.042 1.155  1.076  0.475  H5   IP2 25 
IP2 H6   H6   H 0 1 N N N 81.550 41.605 -20.725 0.570  -1.558 1.902  H6   IP2 26 
IP2 HO1  HO1  H 0 1 N N N 79.619 42.954 -21.696 0.302  0.272  4.921  HO1  IP2 27 
IP2 HO2  HO2  H 0 1 N N N 79.100 38.949 -21.315 -1.466 -1.269 3.704  HO2  IP2 28 
IP2 HO3  HO3  H 0 1 N N N 81.343 37.163 -22.085 -3.146 1.696  1.975  HO3  IP2 29 
IP2 HO6  HO6  H 0 1 N N N 83.161 43.216 -21.604 2.570  -1.070 2.910  HO6  IP2 30 
IP2 HO42 2HO4 H 0 0 N N N 86.151 37.046 -19.961 -2.802 -0.340 -3.708 HO42 IP2 31 
IP2 HO43 3HO4 H 0 0 N N N 84.934 35.116 -21.185 -0.274 -1.391 -2.449 HO43 IP2 32 
IP2 HO52 2HO5 H 0 0 N N N 87.094 40.879 -19.495 3.620  -0.057 -2.958 HO52 IP2 33 
IP2 HO53 3HO5 H 0 0 N N N 87.204 40.386 -22.113 0.889  1.142  -2.533 HO53 IP2 34 
# 
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 
IP2 C1  C2   SING N N 1  
IP2 C1  C6   SING N N 2  
IP2 C1  O1   SING N N 3  
IP2 C1  H1   SING N N 4  
IP2 C2  C3   SING N N 5  
IP2 C2  O2   SING N N 6  
IP2 C2  H2   SING N N 7  
IP2 C3  C4   SING N N 8  
IP2 C3  O3   SING N N 9  
IP2 C3  H3   SING N N 10 
IP2 C4  C5   SING N N 11 
IP2 C4  O4   SING N N 12 
IP2 C4  H4   SING N N 13 
IP2 C5  C6   SING N N 14 
IP2 C5  O5   SING N N 15 
IP2 C5  H5   SING N N 16 
IP2 C6  O6   SING N N 17 
IP2 C6  H6   SING N N 18 
IP2 O1  HO1  SING N N 19 
IP2 O2  HO2  SING N N 20 
IP2 O3  HO3  SING N N 21 
IP2 O4  P4   SING N N 22 
IP2 O5  P5   SING N N 23 
IP2 O6  HO6  SING N N 24 
IP2 P4  O41  DOUB N N 25 
IP2 P4  O42  SING N N 26 
IP2 P4  O43  SING N N 27 
IP2 O42 HO42 SING N N 28 
IP2 O43 HO43 SING N N 29 
IP2 P5  O51  DOUB N N 30 
IP2 P5  O52  SING N N 31 
IP2 P5  O53  SING N N 32 
IP2 O52 HO52 SING N N 33 
IP2 O53 HO53 SING N N 34 
# 
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 
IP2 SMILES           ACDLabs              10.04 O=P(OC1C(O)C(O)C(O)C(O)C1OP(=O)(O)O)(O)O                                                                                                            
IP2 InChI            InChI                1.02b InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h11-12,14-15H 
IP2 InChIKey         InChI                1.02b MCKAJXMRULSUKI-NLFVZWHQDO                                                                                                                           
IP2 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O                                                                              
IP2 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O                                                                                      
IP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O                                                                               
IP2 SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(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 
IP2 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]"  
IP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl] dihydrogen phosphate" 
# 
