data_I5P # _chem_comp.id I5P _chem_comp.name "INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 O21 P5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-04 _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 580.055 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I5P _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 1FHW _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 I5P C1 C1 C 0 1 N N S 0.398 -0.508 22.171 1.371 -0.445 -1.353 C1 I5P 1 I5P C2 C2 C 0 1 N N R 0.596 -0.475 20.651 -0.147 -0.320 -1.494 C2 I5P 2 I5P C3 C3 C 0 1 N N N -0.248 0.507 19.825 -0.707 0.459 -0.303 C3 I5P 3 I5P C4 C4 C 0 1 N N R -1.532 1.027 20.477 -0.374 -0.281 0.993 C4 I5P 4 I5P C5 C5 C 0 1 N N S -1.373 1.305 21.975 1.143 -0.405 1.134 C5 I5P 5 I5P C6 C6 C 0 1 N N N -0.916 0.055 22.701 1.704 -1.185 -0.056 C6 I5P 6 I5P O11 O11 O 0 1 N N N 1.515 0.092 22.843 1.955 0.858 -1.320 O11 I5P 7 I5P P1 P1 P 0 1 N N N 2.563 -0.828 23.687 2.967 0.946 -2.570 P1 I5P 8 I5P O21 O21 O 0 1 N N N 2.168 -2.265 23.394 2.216 0.738 -3.828 O21 I5P 9 I5P O31 O31 O 0 1 N N N 2.378 -0.446 25.148 3.664 2.397 -2.594 O31 I5P 10 I5P O41 O41 O 0 1 N N N 3.945 -0.477 23.159 4.098 -0.190 -2.425 O41 I5P 11 I5P O12 O12 O 0 1 N N N 0.508 -1.799 20.101 -0.730 -1.624 -1.527 O12 I5P 12 I5P P2 P2 P 0 1 N N N 1.809 -2.517 19.429 -1.499 -1.755 -2.935 P2 I5P 13 I5P O22 O22 O 0 1 N N N 2.307 -1.575 18.342 -0.531 -1.585 -4.043 O22 I5P 14 I5P O32 O32 O 0 1 N N N 1.281 -3.831 18.876 -2.184 -3.208 -3.040 O32 I5P 15 I5P O42 O42 O 0 1 N N N 2.819 -2.708 20.549 -2.634 -0.618 -3.035 O42 I5P 16 I5P O13 O13 O 0 1 N N N -0.561 -0.076 18.542 -2.125 0.575 -0.435 O13 I5P 17 I5P P3 P3 P 0 1 N N N 0.047 0.536 17.155 -2.460 2.149 -0.491 P3 I5P 18 I5P O23 O23 O 0 1 N N N -1.150 1.041 16.368 -1.772 2.759 -1.651 O23 I5P 19 I5P O33 O33 O 0 1 N N N 0.995 1.649 17.554 -4.049 2.355 -0.640 O33 I5P 20 I5P O43 O43 O 0 1 N N N 0.751 -0.634 16.483 -1.952 2.854 0.864 O43 I5P 21 I5P O14 O14 O 0 1 N N N -1.948 2.227 19.798 -0.898 0.447 2.105 O14 I5P 22 I5P P4 P4 P 0 1 N N N -3.475 2.445 19.286 -1.936 -0.528 2.854 P4 I5P 23 I5P O24 O24 O 0 1 N N N -4.236 1.179 19.645 -1.228 -1.745 3.310 O24 I5P 24 I5P O34 O34 O 0 1 N N N -3.983 3.680 20.018 -2.567 0.232 4.125 O34 I5P 25 I5P O44 O44 O 0 1 N N N -3.366 2.680 17.783 -3.113 -0.942 1.837 O44 I5P 26 I5P O15 O15 O 0 1 N N N -2.632 1.743 22.527 1.454 -1.097 2.345 O15 I5P 27 I5P P5 P5 P 0 1 N N N -2.801 3.222 23.191 2.341 -0.094 3.239 P5 I5P 28 I5P O25 O25 O 0 1 N N N -1.771 3.333 24.303 1.566 1.134 3.520 O25 I5P 29 I5P O35 O35 O 0 1 N N N -2.566 4.202 22.052 2.729 -0.813 4.626 O35 I5P 30 I5P O45 O45 O 0 1 N N N -4.228 3.255 23.728 3.685 0.290 2.440 O45 I5P 31 I5P O16 O16 O 0 1 N N N -1.930 -0.933 22.643 1.120 -2.489 -0.089 O16 I5P 32 I5P H1 H1 H 0 1 N N N 0.336 -1.596 22.407 1.770 -1.001 -2.201 H1 I5P 33 I5P H2 H2 H 0 1 N N N 1.623 -0.053 20.552 -0.383 0.206 -2.418 H2 I5P 34 I5P H3 H3 H 0 1 N N N 0.400 1.408 19.729 -0.262 1.453 -0.278 H3 I5P 35 I5P H4 H4 H 0 1 N N N -2.304 0.228 20.381 -0.820 -1.275 0.968 H4 I5P 36 I5P H5 H5 H 0 1 N N N -0.605 2.103 22.107 1.589 0.588 1.159 H5 I5P 37 I5P H6 H6 H 0 1 N N N -0.726 0.350 23.759 2.785 -1.274 0.044 H6 I5P 38 I5P H31 H31 H 0 1 N N N 2.988 -0.982 25.639 4.260 2.408 -3.355 H31 I5P 39 I5P H41 H41 H 0 1 N N N 4.555 -1.013 23.650 4.562 -0.018 -1.595 H41 I5P 40 I5P H32 H32 H 0 1 N N N 2.038 -4.249 18.484 -2.632 -3.244 -3.896 H32 I5P 41 I5P H42 H42 H 0 1 N N N 3.576 -3.126 20.157 -3.242 -0.764 -2.298 H42 I5P 42 I5P H33 H33 H 0 1 N N N 1.348 2.004 16.747 -4.206 3.309 -0.669 H33 I5P 43 I5P H43 H43 H 0 1 N N N 1.104 -0.278 15.676 -2.423 2.429 1.593 H43 I5P 44 I5P H34 H34 H 0 1 N N N -4.875 3.807 19.718 -3.182 -0.385 4.544 H34 I5P 45 I5P H44 H44 H 0 1 N N N -4.258 2.807 17.483 -3.548 -0.122 1.564 H44 I5P 46 I5P H35 H35 H 0 1 N N N -2.664 5.064 22.439 3.259 -0.180 5.130 H35 I5P 47 I5P H45 H45 H 0 1 N N N -4.326 4.117 24.115 4.160 -0.536 2.277 H45 I5P 48 I5P H16 H16 H 0 1 N N N -2.748 -0.582 22.973 1.353 -2.921 0.744 H16 I5P 49 # 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 I5P C1 C2 SING N N 1 I5P C1 C6 SING N N 2 I5P C1 O11 SING N N 3 I5P C1 H1 SING N N 4 I5P C2 C3 SING N N 5 I5P C2 O12 SING N N 6 I5P C2 H2 SING N N 7 I5P C3 C4 SING N N 8 I5P C3 O13 SING N N 9 I5P C3 H3 SING N N 10 I5P C4 C5 SING N N 11 I5P C4 O14 SING N N 12 I5P C4 H4 SING N N 13 I5P C5 C6 SING N N 14 I5P C5 O15 SING N N 15 I5P C5 H5 SING N N 16 I5P C6 O16 SING N N 17 I5P C6 H6 SING N N 18 I5P O11 P1 SING N N 19 I5P P1 O21 DOUB N N 20 I5P P1 O31 SING N N 21 I5P P1 O41 SING N N 22 I5P O31 H31 SING N N 23 I5P O41 H41 SING N N 24 I5P O12 P2 SING N N 25 I5P P2 O22 DOUB N N 26 I5P P2 O32 SING N N 27 I5P P2 O42 SING N N 28 I5P O32 H32 SING N N 29 I5P O42 H42 SING N N 30 I5P O13 P3 SING N N 31 I5P P3 O23 DOUB N N 32 I5P P3 O33 SING N N 33 I5P P3 O43 SING N N 34 I5P O33 H33 SING N N 35 I5P O43 H43 SING N N 36 I5P O14 P4 SING N N 37 I5P P4 O24 DOUB N N 38 I5P P4 O34 SING N N 39 I5P P4 O44 SING N N 40 I5P O34 H34 SING N N 41 I5P O44 H44 SING N N 42 I5P O15 P5 SING N N 43 I5P P5 O25 DOUB N N 44 I5P P5 O35 SING N N 45 I5P P5 O45 SING N N 46 I5P O35 H35 SING N N 47 I5P O45 H45 SING N N 48 I5P O16 H16 SING N N 49 # 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 I5P SMILES ACDLabs 10.04 "O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O" I5P SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O" I5P SMILES CACTVS 3.341 "O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O" I5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1([C@@H]([C@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O" I5P SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O" I5P InChI InChI 1.03 "InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1" I5P InChIKey InChI 1.03 CTPQAXVNYGZUAJ-ADOSBGCESA-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 I5P "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2R,3S,4R,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" I5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,3S,4R,6R)-2-hydroxy-3,4,5,6-tetraphosphonooxy-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 I5P "Create component" 2000-08-04 RCSB I5P "Modify descriptor" 2011-06-04 RCSB #