data_IBS # _chem_comp.id IBS _chem_comp.name L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 O17 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-12 _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 492.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IBS _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 1I7E _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 IBS C1 C1 C 0 1 N N S 23.715 38.928 63.185 0.456 1.076 1.183 C1 IBS 1 IBS C2 C2 C 0 1 N N R 24.945 38.949 64.162 -0.270 2.301 0.626 C2 IBS 2 IBS C3 C3 C 0 1 N N S 24.440 38.430 65.540 -1.136 1.883 -0.565 C3 IBS 3 IBS C4 C4 C 0 1 N N R 23.735 37.037 65.568 -2.163 0.845 -0.109 C4 IBS 4 IBS C5 C5 C 0 1 N N R 22.518 37.121 64.538 -1.436 -0.381 0.448 C5 IBS 5 IBS C6 C6 C 0 1 N N S 23.077 37.459 63.109 -0.571 0.037 1.639 C6 IBS 6 IBS O1 O1 O 0 1 N N N 23.182 40.227 62.378 1.286 0.510 0.166 O1 IBS 7 IBS O2 O2 O 0 1 N N N 25.955 38.099 63.523 -1.100 2.867 1.642 O2 IBS 8 IBS O3 O3 O 0 1 N N N 25.541 38.404 66.411 -1.814 3.028 -1.086 O3 IBS 9 IBS O4 O4 O 0 1 N N N 23.293 36.717 66.933 -2.971 0.455 -1.221 O4 IBS 10 IBS O5 O5 O 0 1 N N N 21.864 35.834 64.582 -2.396 -1.350 0.874 O5 IBS 11 IBS O6 O6 O 0 1 N N N 22.000 37.491 62.225 0.108 -1.107 2.160 O6 IBS 12 IBS P1 P1 P 0 1 N N S 22.300 41.009 63.179 2.797 0.557 0.719 P1 IBS 13 IBS O11 O11 O 0 1 N N N 22.479 40.755 64.710 3.139 1.945 1.103 O11 IBS 14 IBS O12 O12 O 0 1 N N N 20.768 40.690 62.993 3.806 0.054 -0.431 O12 IBS 15 IBS C21 C21 C 0 1 N N N 19.950 40.159 61.901 5.130 0.230 0.076 C21 IBS 16 IBS C24 C24 C 0 1 N N N 19.169 41.329 61.281 6.128 -0.224 -0.959 C24 IBS 17 IBS O29 O29 O 0 1 N N N 19.623 42.559 61.834 5.744 -0.654 -2.020 O29 IBS 18 IBS C25 C25 C 0 1 N N N 17.681 41.257 61.544 7.604 -0.142 -0.669 C25 IBS 19 IBS O26 O26 O 0 1 N N N 16.920 41.447 60.389 8.338 -0.628 -1.794 O26 IBS 20 IBS O13 O13 O 0 1 N N N 22.652 42.370 62.821 2.928 -0.403 2.005 O13 IBS 21 IBS P4 P4 P 0 1 N N N 22.982 37.592 68.292 -4.492 0.825 -0.844 P4 IBS 22 IBS O41 O41 O 0 1 N N N 24.198 38.451 68.904 -4.576 2.259 -0.485 O41 IBS 23 IBS O42 O42 O 0 1 N N N 22.462 36.613 69.409 -5.445 0.532 -2.108 O42 IBS 24 IBS O43 O43 O 0 1 N N N 21.793 38.557 67.816 -4.968 -0.070 0.407 O43 IBS 25 IBS P5 P5 P 0 1 N N N 20.301 35.416 64.400 -2.125 -2.683 0.012 P5 IBS 26 IBS O51 O51 O 0 1 N N N 19.417 36.582 64.984 -2.168 -2.354 -1.430 O51 IBS 27 IBS O52 O52 O 0 1 N N N 19.793 35.248 62.881 -0.676 -3.277 0.384 O52 IBS 28 IBS O53 O53 O 0 1 N N N 20.111 33.972 65.165 -3.256 -3.778 0.347 O53 IBS 29 IBS H1 H1 H 0 1 N N N 23.263 39.741 62.569 1.073 1.373 2.031 H1 IBS 30 IBS H2 H2 H 0 1 N N N 25.397 39.950 64.348 0.462 3.041 0.301 H2 IBS 31 IBS H3 H3 H 0 1 N N N 23.633 39.138 65.843 -0.503 1.452 -1.341 H3 IBS 32 IBS H4 H4 H 0 1 N N N 24.426 36.215 65.267 -2.796 1.276 0.667 H4 IBS 33 IBS H5 H5 H 0 1 N N N 21.786 37.922 64.795 -0.803 -0.812 -0.327 H5 IBS 34 IBS H6 H6 H 0 1 N N N 23.832 36.710 62.775 -1.204 0.469 2.415 H6 IBS 35 IBS HO2 HO2 H 0 1 N N N 26.698 38.111 64.113 -1.539 3.634 1.251 HO2 IBS 36 IBS HO3 HO3 H 0 1 N N N 25.232 38.087 67.252 -1.132 3.656 -1.361 HO3 IBS 37 IBS HO6 HO6 H 0 1 N N N 21.622 36.620 62.180 0.640 -0.801 2.906 HO6 IBS 38 IBS H211 1H21 H 0 0 N N N 20.548 39.593 61.149 5.253 -0.361 0.983 H211 IBS 39 IBS H212 2H21 H 0 0 N N N 19.288 39.322 62.225 5.296 1.283 0.302 H212 IBS 40 IBS H25 H25 H 0 1 N N N 17.381 41.974 62.343 7.879 0.894 -0.475 H25 IBS 41 IBS H251 1H25 H 0 0 N N N 17.410 40.301 62.049 7.837 -0.750 0.206 H251 IBS 42 IBS H26 H26 H 0 1 N N N 15.985 41.401 60.554 9.276 -0.558 -1.568 H26 IBS 43 IBS HO13 3HO1 H 0 0 N N N 22.064 42.891 63.354 2.697 -1.295 1.712 HO13 IBS 44 IBS HO42 2HO4 H 0 0 N N N 22.282 37.118 70.193 -6.344 0.767 -1.840 HO42 IBS 45 IBS HO43 3HO4 H 0 0 N N N 21.613 39.062 68.600 -4.898 -0.994 0.131 HO43 IBS 46 IBS HO52 2HO5 H 0 0 N N N 18.881 35.004 62.774 -0.690 -3.477 1.330 HO52 IBS 47 IBS HO53 3HO5 H 0 0 N N N 19.199 33.728 65.058 -3.057 -4.558 -0.189 HO53 IBS 48 # 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 IBS C1 C2 SING N N 1 IBS C1 C6 SING N N 2 IBS C1 O1 SING N N 3 IBS C1 H1 SING N N 4 IBS C2 C3 SING N N 5 IBS C2 O2 SING N N 6 IBS C2 H2 SING N N 7 IBS C3 C4 SING N N 8 IBS C3 O3 SING N N 9 IBS C3 H3 SING N N 10 IBS C4 C5 SING N N 11 IBS C4 O4 SING N N 12 IBS C4 H4 SING N N 13 IBS C5 C6 SING N N 14 IBS C5 O5 SING N N 15 IBS C5 H5 SING N N 16 IBS C6 O6 SING N N 17 IBS C6 H6 SING N N 18 IBS O1 P1 SING N N 19 IBS O2 HO2 SING N N 20 IBS O3 HO3 SING N N 21 IBS O4 P4 SING N N 22 IBS O5 P5 SING N N 23 IBS O6 HO6 SING N N 24 IBS P1 O11 DOUB N N 25 IBS P1 O12 SING N N 26 IBS P1 O13 SING N N 27 IBS O12 C21 SING N N 28 IBS C21 C24 SING N N 29 IBS C21 H211 SING N N 30 IBS C21 H212 SING N N 31 IBS C24 O29 DOUB N N 32 IBS C24 C25 SING N N 33 IBS C25 O26 SING N N 34 IBS C25 H25 SING N N 35 IBS C25 H251 SING N N 36 IBS O26 H26 SING N N 37 IBS O13 HO13 SING N N 38 IBS P4 O41 DOUB N N 39 IBS P4 O42 SING N N 40 IBS P4 O43 SING N N 41 IBS O42 HO42 SING N N 42 IBS O43 HO43 SING N N 43 IBS P5 O51 DOUB N N 44 IBS P5 O52 SING N N 45 IBS P5 O53 SING N N 46 IBS O52 HO52 SING N N 47 IBS O53 HO53 SING N N 48 # 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 IBS SMILES ACDLabs 10.04 "O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(O)O)(O)O" IBS SMILES_CANONICAL CACTVS 3.341 "OCC(=O)CO[P@@](O)(=O)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" IBS SMILES CACTVS 3.341 "OCC(=O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O" IBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)CO[P@](=O)(O)OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O" IBS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O" IBS InChI InChI 1.03 "InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1" IBS InChIKey InChI 1.03 JBQPYAMQMBKZDT-WKBARDANSA-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 IBS "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}cyclohexane-1,2-diyl bis[dihydrogen (phosphate)]" IBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-hydroxy-2-oxo-propyl) [(2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] hydrogen 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 IBS "Create component" 2001-03-12 RCSB IBS "Modify descriptor" 2011-06-04 RCSB #