data_2IP # _chem_comp.id 2IP _chem_comp.name D-MYO-INOSITOL-1,4-BISPHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-27 _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 340.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2IP _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 1I9Z _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 2IP C1 C1 C 0 1 N N N 39.207 31.218 33.329 0.112 0.666 1.554 C1 2IP 1 2IP C2 C2 C 0 1 N N R 39.629 30.372 34.558 1.359 0.756 0.673 C2 2IP 2 2IP C3 C3 C 0 1 N N S 39.458 31.164 35.898 1.284 -0.304 -0.426 C3 2IP 3 2IP C4 C4 C 0 1 N N N 38.034 31.745 36.101 0.037 -0.066 -1.281 C4 2IP 4 2IP C5 C5 C 0 1 N N R 37.747 32.680 34.905 -1.209 -0.156 -0.399 C5 2IP 5 2IP C6 C6 C 0 1 N N R 37.817 31.933 33.540 -1.134 0.904 0.700 C6 2IP 6 2IP O1 O1 O 0 1 N N N 39.955 31.606 32.208 0.041 -0.631 2.148 O1 2IP 7 2IP O2 O2 O 0 1 N N N 38.867 29.202 34.683 1.429 2.054 0.079 O2 2IP 8 2IP O3 O3 O 0 1 N N N 39.713 30.332 36.991 2.449 -0.220 -1.250 O3 2IP 9 2IP O4 O4 O 0 1 N N N 37.998 32.488 37.363 -0.032 -1.057 -2.308 O4 2IP 10 2IP O5 O5 O 0 1 N N N 36.448 33.259 35.028 -2.373 0.066 -1.197 O5 2IP 11 2IP O6 O6 O 0 1 N N N 37.557 32.983 32.618 -2.299 0.820 1.523 O6 2IP 12 2IP P4 P4 P 0 1 N N N 37.135 32.068 38.610 -0.001 -0.273 -3.714 P4 2IP 13 2IP O41 O41 O 0 1 N N N 35.665 31.865 38.086 1.254 0.503 -3.818 O41 2IP 14 2IP O42 O42 O 0 1 N N N 37.179 33.120 39.624 -0.077 -1.334 -4.922 O42 2IP 15 2IP O43 O43 O 0 1 N N N 37.829 30.774 39.070 -1.259 0.727 -3.798 O43 2IP 16 2IP P1 P1 P 0 1 N N N 39.957 31.174 30.768 0.072 -0.415 3.743 P1 2IP 17 2IP O11 O11 O 0 1 N N N 41.445 30.886 30.505 -1.085 0.412 4.151 O11 2IP 18 2IP O12 O12 O 0 1 N N N 39.134 29.985 30.335 -0.004 -1.845 4.480 O12 2IP 19 2IP O13 O13 O 0 1 N N N 39.618 32.452 29.992 1.437 0.329 4.158 O13 2IP 20 2IP H1 H1 H 0 1 N N N 39.564 30.348 32.729 0.165 1.421 2.338 H1 2IP 21 2IP H2 H2 H 0 1 N N N 40.700 30.120 34.381 2.247 0.586 1.281 H2 2IP 22 2IP H3 H3 H 0 1 N N N 40.184 32.007 35.831 1.230 -1.294 0.026 H3 2IP 23 2IP H4 H4 H 0 1 N N N 37.262 30.941 36.148 0.091 0.923 -1.734 H4 2IP 24 2IP H5 H5 H 0 1 N N N 38.535 33.468 34.923 -1.263 -1.146 0.053 H5 2IP 25 2IP H6 H6 H 0 1 N N N 37.096 31.088 33.436 -1.080 1.894 0.247 H6 2IP 26 2IP HO2 HO2 H 0 1 N N N 39.125 28.683 35.436 2.228 2.068 -0.466 HO2 2IP 27 2IP HO3 HO3 H 0 1 N N N 39.609 30.812 37.803 3.210 -0.375 -0.674 HO3 2IP 28 2IP HO5 HO5 H 0 1 N N N 36.271 33.833 34.292 -3.135 0.000 -0.604 HO5 2IP 29 2IP HO6 HO6 H 0 1 N N N 36.719 33.413 32.745 -3.060 0.975 0.948 HO6 2IP 30 2IP HO42 2HO4 H 0 0 N N N 36.658 32.866 40.376 -0.056 -0.824 -5.743 HO42 2IP 31 2IP HO43 3HO4 H 0 0 N N N 37.308 30.520 39.822 -2.055 0.182 -3.727 HO43 2IP 32 2IP HO12 2HO1 H 0 0 N N N 39.135 29.712 29.425 0.016 -1.670 5.431 HO12 2IP 33 2IP HO13 3HO1 H 0 0 N N N 39.619 32.179 29.082 2.164 -0.242 3.875 HO13 2IP 34 # 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 2IP C1 C2 SING N N 1 2IP C1 C6 SING N N 2 2IP C1 O1 SING N N 3 2IP C1 H1 SING N N 4 2IP C2 C3 SING N N 5 2IP C2 O2 SING N N 6 2IP C2 H2 SING N N 7 2IP C3 C4 SING N N 8 2IP C3 O3 SING N N 9 2IP C3 H3 SING N N 10 2IP C4 C5 SING N N 11 2IP C4 O4 SING N N 12 2IP C4 H4 SING N N 13 2IP C5 C6 SING N N 14 2IP C5 O5 SING N N 15 2IP C5 H5 SING N N 16 2IP C6 O6 SING N N 17 2IP C6 H6 SING N N 18 2IP O1 P1 SING N N 19 2IP O2 HO2 SING N N 20 2IP O3 HO3 SING N N 21 2IP O4 P4 SING N N 22 2IP O5 HO5 SING N N 23 2IP O6 HO6 SING N N 24 2IP P4 O41 DOUB N N 25 2IP P4 O42 SING N N 26 2IP P4 O43 SING N N 27 2IP O42 HO42 SING N N 28 2IP O43 HO43 SING N N 29 2IP P1 O11 DOUB N N 30 2IP P1 O12 SING N N 31 2IP P1 O13 SING N N 32 2IP O12 HO12 SING N N 33 2IP O13 HO13 SING N N 34 # 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 2IP SMILES ACDLabs 10.04 "O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O" 2IP SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O" 2IP SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O" 2IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O" 2IP SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O" 2IP InChI InChI 1.03 "InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1" 2IP InChIKey InChI 1.03 PELZSPZCXGTUMR-GTTIYYRPSA-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 2IP "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,4S,5R,6S)-2,3,5,6-tetrahydroxycyclohexane-1,4-diyl bis[dihydrogen (phosphate)]" 2IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-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 2IP "Create component" 2001-03-27 RCSB 2IP "Modify descriptor" 2011-06-04 RCSB #