data_2IP
# 
_chem_comp.id                                    2IP 
_chem_comp.name                                  D-MYO-INOSITOL-1,4-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                     2001-03-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                     2IP 
_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        1I9Z 
_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 
2IP C1   C1   C 0 1 N N N 39.207 31.218 33.329 0.112  0.666  1.554  C1   2IP 1  
2IP C2   C2   C 0 1 N N R 39.629 30.372 34.558 1.359  0.756  0.673  C2   2IP 2  
2IP C3   C3   C 0 1 N N S 39.458 31.164 35.898 1.284  -0.304 -0.426 C3   2IP 3  
2IP C4   C4   C 0 1 N N N 38.034 31.745 36.101 0.037  -0.066 -1.281 C4   2IP 4  
2IP C5   C5   C 0 1 N N R 37.747 32.680 34.905 -1.209 -0.156 -0.399 C5   2IP 5  
2IP C6   C6   C 0 1 N N R 37.817 31.933 33.540 -1.134 0.904  0.700  C6   2IP 6  
2IP O1   O1   O 0 1 N N N 39.955 31.606 32.208 0.041  -0.631 2.148  O1   2IP 7  
2IP O2   O2   O 0 1 N N N 38.867 29.202 34.683 1.429  2.054  0.079  O2   2IP 8  
2IP O3   O3   O 0 1 N N N 39.713 30.332 36.991 2.449  -0.220 -1.250 O3   2IP 9  
2IP O4   O4   O 0 1 N N N 37.998 32.488 37.363 -0.032 -1.057 -2.308 O4   2IP 10 
2IP O5   O5   O 0 1 N N N 36.448 33.259 35.028 -2.373 0.066  -1.197 O5   2IP 11 
2IP O6   O6   O 0 1 N N N 37.557 32.983 32.618 -2.299 0.820  1.523  O6   2IP 12 
2IP P4   P4   P 0 1 N N N 37.135 32.068 38.610 -0.001 -0.273 -3.714 P4   2IP 13 
2IP O41  O41  O 0 1 N N N 35.665 31.865 38.086 1.254  0.503  -3.818 O41  2IP 14 
2IP O42  O42  O 0 1 N N N 37.179 33.120 39.624 -0.077 -1.334 -4.922 O42  2IP 15 
2IP O43  O43  O 0 1 N N N 37.829 30.774 39.070 -1.259 0.727  -3.798 O43  2IP 16 
2IP P1   P1   P 0 1 N N N 39.957 31.174 30.768 0.072  -0.415 3.743  P1   2IP 17 
2IP O11  O11  O 0 1 N N N 41.445 30.886 30.505 -1.085 0.412  4.151  O11  2IP 18 
2IP O12  O12  O 0 1 N N N 39.134 29.985 30.335 -0.004 -1.845 4.480  O12  2IP 19 
2IP O13  O13  O 0 1 N N N 39.618 32.452 29.992 1.437  0.329  4.158  O13  2IP 20 
2IP H1   H1   H 0 1 N N N 39.564 30.348 32.729 0.165  1.421  2.338  H1   2IP 21 
2IP H2   H2   H 0 1 N N N 40.700 30.120 34.381 2.247  0.586  1.281  H2   2IP 22 
2IP H3   H3   H 0 1 N N N 40.184 32.007 35.831 1.230  -1.294 0.026  H3   2IP 23 
2IP H4   H4   H 0 1 N N N 37.262 30.941 36.148 0.091  0.923  -1.734 H4   2IP 24 
2IP H5   H5   H 0 1 N N N 38.535 33.468 34.923 -1.263 -1.146 0.053  H5   2IP 25 
2IP H6   H6   H 0 1 N N N 37.096 31.088 33.436 -1.080 1.894  0.247  H6   2IP 26 
2IP HO2  HO2  H 0 1 N N N 39.125 28.683 35.436 2.228  2.068  -0.466 HO2  2IP 27 
2IP HO3  HO3  H 0 1 N N N 39.609 30.812 37.803 3.210  -0.375 -0.674 HO3  2IP 28 
2IP HO5  HO5  H 0 1 N N N 36.271 33.833 34.292 -3.135 0.000  -0.604 HO5  2IP 29 
2IP HO6  HO6  H 0 1 N N N 36.719 33.413 32.745 -3.060 0.975  0.948  HO6  2IP 30 
2IP HO42 2HO4 H 0 0 N N N 36.658 32.866 40.376 -0.056 -0.824 -5.743 HO42 2IP 31 
2IP HO43 3HO4 H 0 0 N N N 37.308 30.520 39.822 -2.055 0.182  -3.727 HO43 2IP 32 
2IP HO12 2HO1 H 0 0 N N N 39.135 29.712 29.425 0.016  -1.670 5.431  HO12 2IP 33 
2IP HO13 3HO1 H 0 0 N N N 39.619 32.179 29.082 2.164  -0.242 3.875  HO13 2IP 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 
2IP C1  C2   SING N N 1  
2IP C1  C6   SING N N 2  
2IP C1  O1   SING N N 3  
2IP C1  H1   SING N N 4  
2IP C2  C3   SING N N 5  
2IP C2  O2   SING N N 6  
2IP C2  H2   SING N N 7  
2IP C3  C4   SING N N 8  
2IP C3  O3   SING N N 9  
2IP C3  H3   SING N N 10 
2IP C4  C5   SING N N 11 
2IP C4  O4   SING N N 12 
2IP C4  H4   SING N N 13 
2IP C5  C6   SING N N 14 
2IP C5  O5   SING N N 15 
2IP C5  H5   SING N N 16 
2IP C6  O6   SING N N 17 
2IP C6  H6   SING N N 18 
2IP O1  P1   SING N N 19 
2IP O2  HO2  SING N N 20 
2IP O3  HO3  SING N N 21 
2IP O4  P4   SING N N 22 
2IP O5  HO5  SING N N 23 
2IP O6  HO6  SING N N 24 
2IP P4  O41  DOUB N N 25 
2IP P4  O42  SING N N 26 
2IP P4  O43  SING N N 27 
2IP O42 HO42 SING N N 28 
2IP O43 HO43 SING N N 29 
2IP P1  O11  DOUB N N 30 
2IP P1  O12  SING N N 31 
2IP P1  O13  SING N N 32 
2IP O12 HO12 SING N N 33 
2IP O13 HO13 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 
2IP SMILES           ACDLabs              10.04 "O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O"                                                                                             
2IP SMILES_CANONICAL CACTVS               3.341 "O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O"                                                              
2IP SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O"                                                                       
2IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O"                                                                         
2IP SMILES           "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O"                                                                                           
2IP InChI            InChI                1.03  "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1" 
2IP InChIKey         InChI                1.03  PELZSPZCXGTUMR-GTTIYYRPSA-N                                                                                                            
# 
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 
2IP "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3R,4S,5R,6S)-2,3,5,6-tetrahydroxycyclohexane-1,4-diyl bis[dihydrogen (phosphate)]" 
2IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2IP "Create component"  2001-03-27 RCSB 
2IP "Modify descriptor" 2011-06-04 RCSB 
# 
