data_3IA
# 
_chem_comp.id                                    3IA 
_chem_comp.name                                  "L-scyllo-inositol 1,2,4-trisphosphate" 
_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                         "[(1R,2S,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-12 
_chem_comp.pdbx_modified_date                    2024-02-23 
_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                     3IA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8PP8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
3IA C03 C1  C 0 1 N N S N N N 9.590  29.856 85.114 -0.952 -0.566 -0.703 C03 3IA 1  
3IA C02 C2  C 0 1 N N R N N N 10.971 29.639 85.701 0.394  -0.459 0.015  C02 3IA 2  
3IA C01 C3  C 0 1 N N R N N N 11.551 28.294 85.299 0.923  0.972  -0.104 C01 3IA 3  
3IA C06 C4  C 0 1 N N S N N N 11.647 28.180 83.789 -0.074 1.939  0.536  C06 3IA 4  
3IA C05 C5  C 0 1 N N S N N N 10.281 28.411 83.177 -1.421 1.832  -0.182 C05 3IA 5  
3IA C04 C6  C 0 1 N N R N N N 9.715  29.763 83.605 -1.950 0.401  -0.063 C04 3IA 6  
3IA O01 O1  O 0 1 N N N N N N 12.861 28.164 85.880 2.181  1.072  0.566  O01 3IA 7  
3IA O02 O2  O 0 1 N N N N N N 10.889 29.692 87.137 1.326  -1.362 -0.583 O02 3IA 8  
3IA O03 O3  O 0 1 N N N N N N 9.095  31.137 85.489 -1.446 -1.902 -0.592 O03 3IA 9  
3IA O04 O4  O 0 1 N N N N N N 8.401  29.860 83.040 -3.208 0.301  -0.734 O04 3IA 10 
3IA O05 O5  O 0 1 N N N N N N 10.349 28.329 81.757 -2.353 2.736  0.416  O05 3IA 11 
3IA O06 O6  O 0 1 N N N N N N 12.097 26.876 83.440 0.419  3.276  0.425  O06 3IA 12 
3IA P01 P1  P 0 1 N N N N N N 13.573 26.825 86.474 3.542  1.501  -0.181 P01 3IA 13 
3IA P04 P2  P 0 1 N N N N N N 7.876  30.528 81.665 -4.568 -0.127 0.013  P04 3IA 14 
3IA O12 O7  O 0 1 N N N N N N 13.613 25.875 85.292 3.343  2.800  -0.860 O12 3IA 15 
3IA O11 O8  O 0 1 N N N N N N 12.598 26.376 87.546 4.727  1.636  0.900  O11 3IA 16 
3IA O13 O9  O 0 1 N N N N N N 14.937 27.143 87.032 3.932  0.380  -1.269 O13 3IA 17 
3IA O41 O10 O 0 1 N N N N N N 8.819  29.970 80.610 -4.799 0.767  1.170  O41 3IA 18 
3IA O42 O11 O 0 1 N N N N N N 8.076  32.003 81.893 -5.804 -0.008 -1.012 O42 3IA 19 
3IA O43 O12 O 0 1 N N N N N N 6.446  30.124 81.406 -4.442 -1.648 0.528  O43 3IA 20 
3IA P02 P3  P 0 1 N N N N N N 11.315 30.931 88.097 2.041  -2.552 0.233  P02 3IA 21 
3IA O23 O13 O 0 1 N N N N N N 12.769 31.201 87.774 0.933  -3.619 0.706  O23 3IA 22 
3IA O21 O14 O 0 1 N N N N N N 11.095 30.468 89.517 3.119  -3.281 -0.715 O21 3IA 23 
3IA O22 O15 O 0 1 N N N N N N 10.390 32.037 87.641 2.727  -1.993 1.420  O22 3IA 24 
3IA H1  H1  H 0 1 N N N N N N 8.916  29.063 85.471 -0.824 -0.312 -1.755 H1  3IA 25 
3IA H2  H2  H 0 1 N N N N N N 11.638 30.434 85.337 0.266  -0.712 1.067  H2  3IA 26 
3IA H3  H3  H 0 1 N N N N N N 10.893 27.497 85.675 1.051  1.226  -1.156 H3  3IA 27 
3IA H4  H4  H 0 1 N N N N N N 12.346 28.942 83.413 -0.202 1.686  1.588  H4  3IA 28 
3IA H5  H5  H 0 1 N N N N N N 9.604  27.629 83.552 -1.293 2.086  -1.234 H5  3IA 29 
3IA H6  H6  H 0 1 N N N N N N 10.364 30.570 83.234 -2.078 0.148  0.989  H6  3IA 30 
3IA H7  H7  H 0 1 N N N N N N 9.564  31.446 86.255 -2.299 -2.044 -1.026 H7  3IA 31 
3IA H8  H8  H 0 1 N N N N N N 9.756  28.965 81.374 -2.082 3.663  0.377  H8  3IA 32 
3IA H9  H9  H 0 1 N N N N N N 12.649 26.535 84.134 -0.164 3.944  0.811  H9  3IA 33 
3IA H10 H10 H 0 1 N N N N N N 12.182 25.566 87.277 5.579  1.892  0.519  H10 3IA 34 
3IA H11 H11 H 0 1 N N N N N N 15.600 26.681 86.532 4.077  -0.499 -0.893 H11 3IA 35 
3IA H12 H12 H 0 1 N N N N N N 8.768  32.321 81.325 -6.658 -0.252 -0.628 H12 3IA 36 
3IA H13 H13 H 0 1 N N N N N N 6.405  29.590 80.622 -4.290 -2.290 -0.178 H13 3IA 37 
3IA H14 H14 H 0 1 N N N N N N 12.845 32.038 87.331 0.443  -4.027 -0.021 H14 3IA 38 
3IA H15 H15 H 0 1 N N N N N N 10.385 30.965 89.906 3.589  -4.010 -0.288 H15 3IA 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 
3IA O41 P04 DOUB N N 1  
3IA O43 P04 SING N N 2  
3IA P04 O42 SING N N 3  
3IA P04 O04 SING N N 4  
3IA O05 C05 SING N N 5  
3IA O04 C04 SING N N 6  
3IA C05 C04 SING N N 7  
3IA C05 C06 SING N N 8  
3IA O06 C06 SING N N 9  
3IA C04 C03 SING N N 10 
3IA C06 C01 SING N N 11 
3IA C03 O03 SING N N 12 
3IA C03 C02 SING N N 13 
3IA O12 P01 DOUB N N 14 
3IA C01 C02 SING N N 15 
3IA C01 O01 SING N N 16 
3IA C02 O02 SING N N 17 
3IA O01 P01 SING N N 18 
3IA P01 O13 SING N N 19 
3IA P01 O11 SING N N 20 
3IA O02 P02 SING N N 21 
3IA O22 P02 DOUB N N 22 
3IA O23 P02 SING N N 23 
3IA P02 O21 SING N N 24 
3IA C03 H1  SING N N 25 
3IA C02 H2  SING N N 26 
3IA C01 H3  SING N N 27 
3IA C06 H4  SING N N 28 
3IA C05 H5  SING N N 29 
3IA C04 H6  SING N N 30 
3IA O03 H7  SING N N 31 
3IA O05 H8  SING N N 32 
3IA O06 H9  SING N N 33 
3IA O11 H10 SING N N 34 
3IA O13 H11 SING N N 35 
3IA O42 H12 SING N N 36 
3IA O43 H13 SING N N 37 
3IA O23 H14 SING N N 38 
3IA O21 H15 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 
3IA InChI            InChI                1.06  "InChI=1S/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" 
3IA InChIKey         InChI                1.06  MMWCIQZXVOZEGG-ADOSBGCESA-N                                                                                                                                    
3IA SMILES_CANONICAL CACTVS               3.385 "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"                                                                           
3IA SMILES           CACTVS               3.385 "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"                                                                                    
3IA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[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"                                                                              
3IA SMILES           "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           3IA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-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 
3IA "Create component" 2023-07-12 PDBE 
3IA "Initial release"  2024-02-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      3IA 
_pdbx_chem_comp_synonyms.name         "[(1R,2S,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
