data_IP5 # _chem_comp.id IP5 _chem_comp.name "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" _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 "D-MYO-INS(1,2,3,4,5)P5" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-25 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _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 IP5 _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 ? _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 IP5 O16 O16 O 0 1 N N N -14.516 -20.193 -27.003 -0.212 -0.751 -2.460 O16 IP5 1 IP5 C6 C6 C 0 1 N N N -15.792 -20.781 -26.699 1.037 -0.699 -1.774 C6 IP5 2 IP5 C1 C1 C 0 1 N N S -16.610 -19.815 -25.845 0.759 -0.745 -0.266 C1 IP5 3 IP5 O11 O11 O 0 1 N N N -15.862 -19.636 -24.646 1.950 -0.389 0.433 O11 IP5 4 IP5 P1 P1 P 0 1 N N N -15.930 -18.322 -23.744 1.909 -0.366 2.046 P1 IP5 5 IP5 O41 O41 O 0 1 N N N -17.323 -18.458 -23.139 0.912 0.860 2.390 O41 IP5 6 IP5 O31 O31 O 0 1 N N N -14.741 -18.526 -22.825 3.367 0.221 2.428 O31 IP5 7 IP5 O21 O21 O 0 1 N N N -15.863 -17.111 -24.663 1.564 -1.675 2.694 O21 IP5 8 IP5 C5 C5 C 0 1 N N R -16.543 -21.084 -28.016 1.945 -1.848 -2.255 C5 IP5 9 IP5 O15 O15 O 0 1 N N N -15.807 -22.050 -28.793 3.290 -1.598 -1.854 O15 IP5 10 IP5 P5 P5 P 0 1 N N N -15.306 -21.855 -30.331 4.004 -0.256 -2.390 P5 IP5 11 IP5 O45 O45 O 0 1 N N N -13.998 -22.582 -30.536 4.145 -0.500 -3.982 O45 IP5 12 IP5 O35 O35 O 0 1 N N N -15.354 -20.377 -30.535 5.519 -0.427 -1.851 O35 IP5 13 IP5 O25 O25 O 0 1 N N N -16.483 -22.502 -31.044 3.332 1.027 -1.995 O25 IP5 14 IP5 C4 C4 C 0 1 N N S -18.018 -21.570 -27.824 1.501 -3.234 -1.752 C4 IP5 15 IP5 O14 O14 O 0 1 N N N -18.752 -21.483 -29.043 0.322 -3.619 -2.455 O14 IP5 16 IP5 P4 P4 P 0 1 N N N -19.517 -22.763 -29.683 -0.340 -5.046 -2.101 P4 IP5 17 IP5 O44 O44 O 0 1 N N N -18.428 -23.592 -30.176 0.752 -6.119 -2.620 O44 IP5 18 IP5 O34 O34 O 0 1 N N N -20.290 -23.542 -28.644 -1.525 -5.162 -3.195 O34 IP5 19 IP5 O24 O24 O 0 1 N N N -20.474 -22.153 -30.688 -0.776 -5.212 -0.674 O24 IP5 20 IP5 C3 C3 C 0 1 N N N -18.764 -20.600 -26.887 1.224 -3.262 -0.241 C3 IP5 21 IP5 O13 O13 O 0 1 N N N -20.089 -21.112 -26.701 2.450 -3.141 0.478 O13 IP5 22 IP5 P3 P3 P 0 1 N N N -21.359 -20.141 -26.479 3.607 -4.233 0.202 P3 IP5 23 IP5 O43 O43 O 0 1 N N N -21.069 -19.383 -25.190 2.986 -5.609 0.782 O43 IP5 24 IP5 O33 O33 O 0 1 N N N -21.471 -19.302 -27.720 4.098 -4.298 -1.215 O33 IP5 25 IP5 O23 O23 O 0 1 N N N -22.545 -21.060 -26.377 4.731 -3.841 1.297 O23 IP5 26 IP5 C2 C2 C 0 1 N N S -18.009 -20.406 -25.565 0.267 -2.134 0.166 C2 IP5 27 IP5 O12 O12 O 0 1 N N N -17.894 -21.710 -24.940 0.069 -2.140 1.578 O12 IP5 28 IP5 P2 P2 P 0 1 N N N -18.154 -21.979 -23.392 -0.451 -3.503 2.266 P2 IP5 29 IP5 O22 O22 O 0 1 N N N -18.128 -20.731 -22.512 -1.953 -3.677 1.693 O22 IP5 30 IP5 O32 O32 O 0 1 N N N -19.469 -22.655 -23.228 0.446 -4.692 2.086 O32 IP5 31 IP5 O42 O42 O 0 1 N N N -16.913 -22.720 -23.033 -0.688 -3.052 3.801 O42 IP5 32 IP5 HO16 HO16 H 0 0 N N N -14.442 -20.063 -27.941 -0.069 -1.306 -3.240 HO16 IP5 33 IP5 H6 H6 H 0 1 N N N -15.644 -21.717 -26.141 1.513 0.258 -2.022 H6 IP5 34 IP5 H1 H1 H 0 1 N N N -16.778 -18.851 -26.347 0.001 -0.001 0.005 H1 IP5 35 IP5 HO41 HO41 H 0 0 N N N -17.256 -18.486 -22.192 0.678 1.032 3.327 HO41 IP5 36 IP5 HO31 HO31 H 0 0 N N N -13.945 -18.569 -23.341 3.635 0.251 3.371 HO31 IP5 37 IP5 H5 H5 H 0 1 N N N -16.609 -20.124 -28.549 1.933 -1.858 -3.352 H5 IP5 38 IP5 HO45 HO45 H 0 0 N N N -13.862 -22.735 -31.464 4.503 0.221 -4.543 HO45 IP5 39 IP5 HO35 HO35 H 0 0 N N N -15.364 -19.941 -29.691 6.151 0.314 -1.968 HO35 IP5 40 IP5 H4 H4 H 0 1 N N N -17.960 -22.600 -27.443 2.284 -3.965 -1.984 H4 IP5 41 IP5 HO44 HO44 H 0 0 N N N -18.560 -23.773 -31.099 0.595 -7.073 -2.454 HO44 IP5 42 IP5 HO34 HO34 H 0 0 N N N -20.452 -24.422 -28.963 -2.152 -5.914 -3.138 HO34 IP5 43 IP5 H3 H3 H 0 1 N N N -18.824 -19.597 -27.334 0.782 -4.223 0.048 H3 IP5 44 IP5 HO43 HO43 H 0 0 N N N -21.009 -19.997 -24.468 3.491 -6.442 0.668 HO43 IP5 45 IP5 HO23 HO23 H 0 0 N N N -22.718 -21.254 -25.463 5.594 -4.307 1.278 HO23 IP5 46 IP5 H2 H2 H 0 1 N N N -18.543 -19.710 -24.902 -0.713 -2.320 -0.288 H2 IP5 47 IP5 HO22 HO22 H 0 0 N N N -18.123 -20.988 -21.597 -2.460 -4.484 1.927 HO22 IP5 48 IP5 HO42 HO42 H 0 0 N N N -16.400 -22.878 -23.817 -0.924 -3.735 4.465 HO42 IP5 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 IP5 O16 C6 SING N N 1 IP5 O16 HO16 SING N N 2 IP5 C6 C5 SING N N 3 IP5 C6 C1 SING N N 4 IP5 C6 H6 SING N N 5 IP5 C1 C2 SING N N 6 IP5 C1 O11 SING N N 7 IP5 C1 H1 SING N N 8 IP5 O11 P1 SING N N 9 IP5 P1 O21 DOUB N N 10 IP5 P1 O41 SING N N 11 IP5 P1 O31 SING N N 12 IP5 O41 HO41 SING N N 13 IP5 O31 HO31 SING N N 14 IP5 C5 O15 SING N N 15 IP5 C5 C4 SING N N 16 IP5 C5 H5 SING N N 17 IP5 O15 P5 SING N N 18 IP5 P5 O25 DOUB N N 19 IP5 P5 O45 SING N N 20 IP5 P5 O35 SING N N 21 IP5 O45 HO45 SING N N 22 IP5 O35 HO35 SING N N 23 IP5 C4 O14 SING N N 24 IP5 C4 C3 SING N N 25 IP5 C4 H4 SING N N 26 IP5 O14 P4 SING N N 27 IP5 P4 O24 DOUB N N 28 IP5 P4 O44 SING N N 29 IP5 P4 O34 SING N N 30 IP5 O44 HO44 SING N N 31 IP5 O34 HO34 SING N N 32 IP5 C3 O13 SING N N 33 IP5 C3 C2 SING N N 34 IP5 C3 H3 SING N N 35 IP5 O13 P3 SING N N 36 IP5 P3 O33 DOUB N N 37 IP5 P3 O23 SING N N 38 IP5 P3 O43 SING N N 39 IP5 O43 HO43 SING N N 40 IP5 O23 HO23 SING N N 41 IP5 C2 O12 SING N N 42 IP5 C2 H2 SING N N 43 IP5 O12 P2 SING N N 44 IP5 P2 O32 DOUB N N 45 IP5 P2 O42 SING N N 46 IP5 P2 O22 SING N N 47 IP5 O22 HO22 SING N N 48 IP5 O42 HO42 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 IP5 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" IP5 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" IP5 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" IP5 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" IP5 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" IP5 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" IP5 InChIKey InChI 1.03 CTPQAXVNYGZUAJ-PTQMNWPWSA-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 IP5 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3R,4S,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" IP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,3R,4S,6S)-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 IP5 "Create component" 2006-08-25 EBI IP5 "Modify descriptor" 2011-06-04 RCSB IP5 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IP5 _pdbx_chem_comp_synonyms.name "D-MYO-INS(1,2,3,4,5)P5" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##