data_I2P # _chem_comp.id I2P _chem_comp.name "D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE" _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 "D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 I2P _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 1DJY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 I2P C1 C1 C 0 1 N N S 82.013 41.494 -22.502 1.970 -0.598 -1.256 C1 I2P 1 I2P C2 C2 C 0 1 N N S 81.043 40.303 -22.433 0.586 -0.789 -1.879 C2 I2P 2 I2P C3 C3 C 0 1 N N S 81.866 38.991 -22.501 -0.378 -1.330 -0.821 C3 I2P 3 I2P C4 C4 C 0 1 N N R 82.917 39.098 -21.359 -0.473 -0.336 0.338 C4 I2P 4 I2P C5 C5 C 0 1 N N R 83.675 40.473 -21.305 0.911 -0.146 0.960 C5 I2P 5 I2P C6 C6 C 0 1 N N S 82.814 41.713 -21.265 1.876 0.394 -0.096 C6 I2P 6 I2P O1 O1 O 0 1 N N N 81.452 42.724 -22.645 2.871 -0.093 -2.244 O1 I2P 7 I2P O2 O2 O 0 1 N N N 80.260 40.334 -21.201 0.105 0.466 -2.364 O2 I2P 8 I2P O3 O3 O 0 1 N N N 80.921 37.956 -22.169 -1.671 -1.508 -1.403 O3 I2P 9 I2P O4 O4 O 0 1 N N N 83.969 38.289 -21.829 -1.373 -0.842 1.325 O4 I2P 10 I2P O5 O5 O 0 1 N N N 84.356 40.533 -20.057 0.823 0.781 2.043 O5 I2P 11 I2P O6 O6 O 0 1 N N N 83.618 42.862 -21.429 3.169 0.572 0.484 O6 I2P 12 I2P P2 P2 P 0 1 N N N 79.085 41.386 -21.152 -0.133 0.292 -3.947 P2 I2P 13 I2P O21 O21 O 0 1 N N N 80.007 42.607 -20.907 -1.128 -0.777 -4.181 O21 I2P 14 I2P O22 O22 O 0 1 N N N 77.990 40.973 -20.061 -0.678 1.676 -4.563 O22 I2P 15 I2P O23 O23 O 0 1 N N N 78.465 41.914 -22.517 1.255 -0.102 -4.659 O23 I2P 16 I2P P4 P4 P 0 1 N N N 84.613 37.054 -21.065 -2.560 0.236 1.468 P4 I2P 17 I2P O41 O41 O 0 1 N N N 83.593 36.497 -19.996 -3.244 0.393 0.164 O41 I2P 18 I2P O42 O42 O 0 1 N N N 85.958 37.576 -20.517 -3.618 -0.271 2.570 O42 I2P 19 I2P O43 O43 O 0 1 N N N 84.996 35.951 -22.195 -1.946 1.652 1.926 O43 I2P 20 I2P P5 P5 P 0 1 N N N 86.013 40.775 -20.002 1.310 0.001 3.365 P5 I2P 21 I2P O51 O51 O 0 1 N N N 86.864 40.199 -21.293 2.705 -0.459 3.180 O51 I2P 22 I2P O52 O52 O 0 1 N N N 86.227 42.301 -19.990 1.236 0.992 4.631 O52 I2P 23 I2P O53 O53 O 0 1 N N N 86.486 40.122 -18.593 0.355 -1.269 3.621 O53 I2P 24 I2P H1 H1 H 0 1 N N N 82.599 41.172 -23.394 2.337 -1.555 -0.886 H1 I2P 25 I2P H2 H2 H 0 1 N N N 80.332 40.360 -23.290 0.653 -1.496 -2.705 H2 I2P 26 I2P H3 H3 H 0 1 N N N 82.362 38.800 -23.480 -0.011 -2.287 -0.451 H3 I2P 27 I2P H4 H4 H 0 1 N N N 82.400 38.881 -20.395 -0.839 0.620 -0.032 H4 I2P 28 I2P H5 H5 H 0 1 N N N 84.289 40.485 -22.235 1.278 -1.103 1.330 H5 I2P 29 I2P H6 H6 H 0 1 N N N 82.232 41.862 -20.325 1.509 1.352 -0.467 H6 I2P 30 I2P HO1 HO1 H 0 1 N N N 82.051 43.459 -22.687 3.729 0.012 -1.811 HO1 I2P 31 I2P HO3 HO3 H 0 1 N N N 81.425 37.152 -22.210 -1.567 -2.139 -2.128 HO3 I2P 32 I2P HO6 HO6 H 0 1 N N N 84.128 43.001 -20.640 3.744 0.913 -0.213 HO6 I2P 33 I2P HO22 2HO2 H 0 0 N N N 77.282 41.606 -20.031 -0.808 1.529 -5.510 HO22 I2P 34 I2P HO23 3HO2 H 0 0 N N N 77.757 42.547 -22.487 1.874 0.619 -4.483 HO23 I2P 35 I2P HO42 2HO4 H 0 0 N N N 86.343 36.837 -20.060 -4.310 0.401 2.625 HO42 I2P 36 I2P HO43 3HO4 H 0 0 N N N 85.381 35.212 -21.738 -1.511 1.506 2.777 HO43 I2P 37 I2P HO52 2HO5 H 0 0 N N N 87.166 42.438 -19.958 1.535 0.487 5.399 HO52 I2P 38 I2P HO53 3HO5 H 0 0 N N N 87.425 40.259 -18.561 -0.541 -0.926 3.736 HO53 I2P 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 I2P C1 C2 SING N N 1 I2P C1 C6 SING N N 2 I2P C1 O1 SING N N 3 I2P C1 H1 SING N N 4 I2P C2 C3 SING N N 5 I2P C2 O2 SING N N 6 I2P C2 H2 SING N N 7 I2P C3 C4 SING N N 8 I2P C3 O3 SING N N 9 I2P C3 H3 SING N N 10 I2P C4 C5 SING N N 11 I2P C4 O4 SING N N 12 I2P C4 H4 SING N N 13 I2P C5 C6 SING N N 14 I2P C5 O5 SING N N 15 I2P C5 H5 SING N N 16 I2P C6 O6 SING N N 17 I2P C6 H6 SING N N 18 I2P O1 HO1 SING N N 19 I2P O2 P2 SING N N 20 I2P O3 HO3 SING N N 21 I2P O4 P4 SING N N 22 I2P O5 P5 SING N N 23 I2P O6 HO6 SING N N 24 I2P P2 O21 DOUB N N 25 I2P P2 O22 SING N N 26 I2P P2 O23 SING N N 27 I2P O22 HO22 SING N N 28 I2P O23 HO23 SING N N 29 I2P P4 O41 DOUB N N 30 I2P P4 O42 SING N N 31 I2P P4 O43 SING N N 32 I2P O42 HO42 SING N N 33 I2P O43 HO43 SING N N 34 I2P P5 O51 DOUB N N 35 I2P P5 O52 SING N N 36 I2P P5 O53 SING N N 37 I2P O52 HO52 SING N N 38 I2P O53 HO53 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 I2P SMILES ACDLabs 10.04 "O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O" I2P SMILES_CANONICAL CACTVS 3.341 "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" I2P SMILES CACTVS 3.341 "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" I2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[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" I2P SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O" I2P InChI InChI 1.03 "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" I2P InChIKey InChI 1.03 MMWCIQZXVOZEGG-LKPKBOIGSA-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 I2P "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3S,4S,5S,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]" I2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,2S,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-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 I2P "Create component" 1999-07-08 PDBJ I2P "Modify descriptor" 2011-06-04 RCSB I2P "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I2P _pdbx_chem_comp_synonyms.name "D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##