data_I4D # _chem_comp.id I4D _chem_comp.name D-MYO-INOSITOL-4-PHOSPHATE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 260.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I4D _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 4A6K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 I4D O5 O5 O 0 1 N N N -2.196 -0.183 -12.913 0.169 2.358 -0.125 O5 I4D 1 I4D C5 C5 C 0 1 N N R -1.013 -0.440 -13.584 0.798 1.207 0.443 C5 I4D 2 I4D C6 C6 C 0 1 N N S -1.080 0.258 -14.952 2.181 1.021 -0.184 C6 I4D 3 I4D O6 O6 O 0 1 N N N -0.735 1.649 -14.798 2.981 2.176 0.074 O6 I4D 4 I4D C4 C4 C 0 1 N N N -1.240 -1.925 -13.683 -0.058 -0.030 0.167 C4 I4D 5 I4D O4 O4 O 0 1 N N N -1.133 -2.438 -12.336 -1.350 0.145 0.752 O4 I4D 6 I4D P4 P4 P 0 1 N N N -2.186 -3.325 -11.407 -2.711 0.130 -0.107 P4 I4D 7 I4D O43 O43 O 0 1 N N N -1.393 -4.512 -10.837 -3.955 0.485 0.851 O43 I4D 8 I4D O42 O42 O 0 1 N N N -2.562 -2.332 -10.344 -2.622 1.134 -1.191 O42 I4D 9 I4D O41 O41 O 0 1 N N N -3.394 -3.800 -12.235 -2.927 -1.332 -0.747 O41 I4D 10 I4D C3 C3 C 0 1 N N S -0.322 -2.636 -14.711 0.615 -1.262 0.775 C3 I4D 11 I4D O3 O3 O 0 1 N N N -0.800 -3.997 -14.922 -0.185 -2.418 0.517 O3 I4D 12 I4D C2 C2 C 0 1 N N S -0.087 -1.892 -16.064 1.998 -1.449 0.148 C2 I4D 13 I4D O2 O2 O 0 1 N N N -1.031 -2.313 -17.074 1.861 -1.628 -1.263 O2 I4D 14 I4D C1 C1 C 0 1 N N N -0.152 -0.346 -16.034 2.854 -0.212 0.424 C1 I4D 15 I4D O1 O1 O 0 1 N N N -0.591 0.121 -17.337 4.146 -0.386 -0.161 O1 I4D 16 I4D H5 H5 H 0 1 N N N -2.177 -0.606 -12.063 0.658 3.181 0.012 H5 I4D 17 I4D HA HA H 0 1 N N N -0.099 -0.184 -13.028 0.902 1.344 1.520 HA I4D 18 I4D H6 H6 H 0 1 N N N -2.114 0.183 -15.318 2.077 0.884 -1.260 H6 I4D 19 I4D H4 H4 H 0 1 N N N -2.275 -2.076 -14.024 -0.162 -0.167 -0.909 H4 I4D 20 I4D HB HB H 0 1 N N N -0.776 2.081 -15.643 3.874 2.128 -0.295 HB I4D 21 I4D H1 H1 H 0 1 N N N 0.866 0.027 -15.847 2.959 -0.075 1.501 H1 I4D 22 I4D H3 H3 H 0 1 N N N 0.666 -2.712 -14.234 0.719 -1.125 1.851 H3 I4D 23 I4D H43 H43 H 0 1 N N N -1.283 -4.399 -9.900 -4.810 0.494 0.399 H43 I4D 24 I4D H41 H41 H 0 1 N N N -4.182 -3.372 -11.921 -2.995 -2.041 -0.093 H41 I4D 25 I4D HC HC H 0 1 N N N -0.240 -4.436 -15.551 0.182 -3.238 0.875 HC I4D 26 I4D H2 H2 H 0 1 N N N 0.923 -2.164 -16.404 2.478 -2.327 0.581 H2 I4D 27 I4D HD HD H 0 1 N N N -0.861 -1.843 -17.882 2.701 -1.753 -1.727 HD I4D 28 I4D HE HE H 0 1 N N N -0.029 -0.243 -18.010 4.632 -1.150 0.178 HE I4D 29 # 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 I4D O5 C5 SING N N 1 I4D C5 C6 SING N N 2 I4D C5 C4 SING N N 3 I4D C6 O6 SING N N 4 I4D C6 C1 SING N N 5 I4D C4 O4 SING N N 6 I4D C4 C3 SING N N 7 I4D O4 P4 SING N N 8 I4D P4 O43 SING N N 9 I4D P4 O42 DOUB N N 10 I4D P4 O41 SING N N 11 I4D C3 O3 SING N N 12 I4D C3 C2 SING N N 13 I4D C2 O2 SING N N 14 I4D C2 C1 SING N N 15 I4D C1 O1 SING N N 16 I4D O5 H5 SING N N 17 I4D C5 HA SING N N 18 I4D C6 H6 SING N N 19 I4D C4 H4 SING N N 20 I4D O6 HB SING N N 21 I4D C1 H1 SING N N 22 I4D C3 H3 SING N N 23 I4D O43 H43 SING N N 24 I4D O41 H41 SING N N 25 I4D O3 HC SING N N 26 I4D C2 H2 SING N N 27 I4D O2 HD SING N N 28 I4D O1 HE SING N N 29 # 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 I4D SMILES ACDLabs 12.01 "O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O" I4D InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1" I4D InChIKey InChI 1.03 INAPMGSXUVUWAF-CNWJWELYSA-N I4D SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O" I4D SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O" I4D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O" I4D SMILES "OpenEye OEToolkits" 1.9.2 "C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O" # 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 I4D "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate" I4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,5S,6S)-2,3,4,5,6-pentakis(oxidanyl)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 I4D "Create component" 2011-11-04 EBI I4D "Modify descriptor" 2014-09-05 RCSB #