data_0EJ # _chem_comp.id 0EJ _chem_comp.name "(2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 O25 P6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-03 _chem_comp.pdbx_modified_date 2013-12-18 _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 702.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EJ _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 4HN2 _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 0EJ C1 C1 C 0 1 N N S 0.925 19.572 10.036 0.951 1.467 0.661 C1 0EJ 1 0EJ C2 C2 C 0 1 N N N -0.554 19.870 9.783 2.037 0.466 0.262 C2 0EJ 2 0EJ C3 C3 C 0 1 N N R -1.295 19.792 11.131 1.598 -0.946 0.654 C3 0EJ 3 0EJ C4 C4 C 0 1 N N S -0.769 20.845 12.100 0.295 -1.294 -0.069 C4 0EJ 4 0EJ C5 C5 C 0 1 N N N 0.741 20.693 12.320 -0.791 -0.294 0.329 C5 0EJ 5 0EJ C6 C6 C 0 1 N N R 1.530 20.617 10.989 -0.352 1.119 -0.062 C6 0EJ 6 0EJ O11 O11 O 0 1 N N N 1.662 19.528 8.793 1.360 2.786 0.296 O11 0EJ 7 0EJ O12 O12 O 0 1 N N N -0.708 21.178 9.185 2.245 0.526 -1.150 O12 0EJ 8 0EJ O13 O13 O 0 1 N N N -2.691 20.010 10.936 2.613 -1.881 0.281 O13 0EJ 9 0EJ O14 O14 O 0 1 N N N -1.442 20.673 13.345 -0.115 -2.613 0.296 O14 0EJ 10 0EJ O15 O15 O 0 1 N N N 1.211 21.806 13.105 -2.028 -0.623 -0.356 O15 0EJ 11 0EJ O16 O16 O 0 1 N N N 2.862 20.217 11.281 -1.367 2.053 0.310 O16 0EJ 12 0EJ O21 O21 O 0 1 N N N 2.270 16.980 9.145 2.135 5.277 0.626 O21 0EJ 13 0EJ O22 O22 O 0 1 N N N -2.810 21.144 7.719 4.033 2.432 -1.444 O22 0EJ 14 0EJ O23 O23 O 0 1 N N N -3.579 18.477 12.806 4.531 -3.651 0.598 O23 0EJ 15 0EJ O24 O24 O 0 1 N N N -3.837 21.582 13.681 -0.889 -5.104 -0.034 O24 0EJ 16 0EJ O25 O25 O 0 1 N N N 1.765 20.306 14.791 -2.655 -1.768 1.427 O25 0EJ 17 0EJ O26 O26 O 0 1 N N N 5.140 20.847 12.204 -3.296 3.814 0.002 O26 0EJ 18 0EJ O31 O31 O 0 1 N N N 0.431 17.648 7.464 0.112 4.334 2.015 O31 0EJ 19 0EJ O32 O32 O 0 1 N N N -0.676 20.045 6.809 4.711 0.005 -1.289 O32 0EJ 20 0EJ O33 O33 O 0 1 N N N -3.240 17.539 10.431 3.960 -1.993 2.413 O33 0EJ 21 0EJ O34 O34 O 0 1 N N N -1.914 23.245 13.251 -1.227 -3.372 -1.839 O34 0EJ 22 0EJ O36 O36 O 0 1 N N N 3.588 22.711 11.260 -1.171 3.908 -1.543 O36 0EJ 23 0EJ O41 O41 O 0 1 N N N 2.921 18.211 6.956 2.473 3.545 2.430 O41 0EJ 24 0EJ O42 O42 O 0 1 N N N -0.715 22.582 7.049 3.567 0.751 -3.412 O42 0EJ 25 0EJ O43 O43 O 0 1 N N N -5.153 19.283 10.895 2.310 -3.856 1.990 O43 0EJ 26 0EJ O44 O44 O 0 1 N N N -2.009 21.976 15.492 1.134 -4.161 -1.424 O44 0EJ 27 0EJ O45 O45 O 0 1 N N N 3.830 24.550 15.747 -6.939 -1.233 -0.405 O45 0EJ 28 0EJ O46 O46 O 0 1 N N N 4.709 20.993 9.659 -2.851 2.034 -1.732 O46 0EJ 29 0EJ O55 O55 O 0 1 N N N 4.402 22.549 14.213 -5.264 0.777 -0.152 O55 0EJ 30 0EJ O65 O65 O 0 1 N N N 2.819 24.364 13.348 -5.638 -0.867 1.726 O65 0EJ 31 0EJ PA1 PA1 P 0 1 N N N 1.892 18.095 8.024 1.541 3.976 1.365 PA1 0EJ 32 0EJ PA2 PA2 P 0 1 N N N -1.194 21.325 7.652 3.662 0.909 -1.812 PA2 0EJ 33 0EJ PA3 PA3 P 0 1 N N N -3.770 18.839 11.244 3.367 -2.827 1.344 PA3 0EJ 34 0EJ PA4 PA4 P 0 1 N N N -2.289 21.882 14.040 -0.295 -3.803 -0.773 PA4 0EJ 35 0EJ CA5 CA5 C 0 1 N N N 1.606 21.458 14.377 -2.903 -1.399 0.303 CA5 0EJ 36 0EJ PA6 PA6 P 0 1 N N N 4.117 21.190 11.002 -2.186 2.932 -0.762 PA6 0EJ 37 0EJ CB5 CB5 C 0 1 N N N 1.884 22.646 15.294 -4.194 -1.809 -0.357 CB5 0EJ 38 0EJ PB5 PB5 P 0 1 N N N 3.229 23.612 14.559 -5.550 -0.755 0.253 PB5 0EJ 39 0EJ H1 H1 H 0 1 N N N 0.993 18.590 10.527 0.792 1.421 1.738 H1 0EJ 40 0EJ H2 H2 H 0 1 N N N -0.962 19.100 9.112 2.966 0.714 0.777 H2 0EJ 41 0EJ H3 H3 H 0 1 N N N -1.126 18.796 11.566 1.440 -0.992 1.731 H3 0EJ 42 0EJ H4 H4 H 0 1 N N N -0.971 21.845 11.689 0.454 -1.248 -1.147 H4 0EJ 43 0EJ H5 H5 H 0 1 N N N 0.915 19.757 12.872 -0.950 -0.339 1.407 H5 0EJ 44 0EJ H6 H6 H 0 1 N N N 1.514 21.604 10.503 -0.194 1.165 -1.139 H6 0EJ 45 0EJ HO21 HO21 H 0 0 N N N 3.103 16.580 8.926 2.269 6.035 1.211 HO21 0EJ 46 0EJ HO22 HO22 H 0 0 N N N -3.060 20.351 7.260 3.388 3.080 -1.757 HO22 0EJ 47 0EJ HO23 HO23 H 0 0 N N N -3.209 17.606 12.887 5.029 -4.243 1.179 HO23 0EJ 48 0EJ HO24 HO24 H 0 0 N N N -4.165 22.260 13.102 -1.023 -5.862 -0.619 HO24 0EJ 49 0EJ HO26 HO26 H 0 0 N N N 5.973 20.569 11.842 -3.828 4.370 -0.583 HO26 0EJ 50 0EJ HO31 HO31 H 0 0 N N N 0.475 17.531 6.522 -0.551 4.625 1.374 HO31 0EJ 51 0EJ HO36 HO36 H 0 0 N N N 3.750 23.238 10.487 -0.699 4.526 -0.968 HO36 0EJ 52 0EJ HO42 HO42 H 0 0 N N N -0.194 22.386 6.279 4.387 0.966 -3.877 HO42 0EJ 53 0EJ HO43 HO43 H 0 0 N N N -5.511 18.710 10.228 1.882 -4.436 1.346 HO43 0EJ 54 0EJ HO44 HO44 H 0 0 N N N -1.655 22.835 15.692 1.796 -4.452 -0.782 HO44 0EJ 55 0EJ HO45 HO45 H 0 0 N N N 3.823 25.458 15.468 -7.707 -0.716 -0.124 HO45 0EJ 56 0EJ HO55 HO55 H 0 0 N N N 4.615 22.602 13.289 -5.194 0.925 -1.105 HO55 0EJ 57 0EJ HB5 HB5 H 0 1 N N N 0.982 23.269 15.383 -4.102 -1.694 -1.437 HB5 0EJ 58 0EJ HB5A HB5A H 0 0 N N N 2.182 22.288 16.290 -4.408 -2.851 -0.120 HB5A 0EJ 59 # 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 0EJ O11 C1 SING N N 1 0EJ C2 C1 SING N N 2 0EJ C1 C6 SING N N 3 0EJ C1 H1 SING N N 4 0EJ O12 C2 SING N N 5 0EJ C2 C3 SING N N 6 0EJ C2 H2 SING N N 7 0EJ O13 C3 SING N N 8 0EJ C3 C4 SING N N 9 0EJ C3 H3 SING N N 10 0EJ C4 C5 SING N N 11 0EJ C4 O14 SING N N 12 0EJ C4 H4 SING N N 13 0EJ C6 C5 SING N N 14 0EJ C5 O15 SING N N 15 0EJ C5 H5 SING N N 16 0EJ C6 O16 SING N N 17 0EJ C6 H6 SING N N 18 0EJ PA1 O11 SING N N 19 0EJ PA2 O12 SING N N 20 0EJ O13 PA3 SING N N 21 0EJ O14 PA4 SING N N 22 0EJ O15 CA5 SING N N 23 0EJ PA6 O16 SING N N 24 0EJ PA1 O21 SING N N 25 0EJ O21 HO21 SING N N 26 0EJ PA2 O22 SING N N 27 0EJ O22 HO22 SING N N 28 0EJ PA3 O23 SING N N 29 0EJ O23 HO23 SING N N 30 0EJ O24 PA4 SING N N 31 0EJ O24 HO24 SING N N 32 0EJ CA5 O25 DOUB N N 33 0EJ PA6 O26 SING N N 34 0EJ O26 HO26 SING N N 35 0EJ O31 PA1 SING N N 36 0EJ O31 HO31 SING N N 37 0EJ O32 PA2 DOUB N N 38 0EJ O33 PA3 DOUB N N 39 0EJ O34 PA4 DOUB N N 40 0EJ PA6 O36 SING N N 41 0EJ O36 HO36 SING N N 42 0EJ O41 PA1 DOUB N N 43 0EJ O42 PA2 SING N N 44 0EJ O42 HO42 SING N N 45 0EJ O43 PA3 SING N N 46 0EJ O43 HO43 SING N N 47 0EJ PA4 O44 SING N N 48 0EJ O44 HO44 SING N N 49 0EJ PB5 O45 SING N N 50 0EJ O45 HO45 SING N N 51 0EJ O46 PA6 DOUB N N 52 0EJ O55 PB5 SING N N 53 0EJ O55 HO55 SING N N 54 0EJ O65 PB5 DOUB N N 55 0EJ CA5 CB5 SING N N 56 0EJ PB5 CB5 SING N N 57 0EJ CB5 HB5 SING N N 58 0EJ CB5 HB5A SING N N 59 # 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 0EJ SMILES ACDLabs 12.01 "O=P(O)(O)CC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O" 0EJ InChI InChI 1.03 "InChI=1S/C8H20O25P6/c9-2(1-34(10,11)12)28-3-4(29-35(13,14)15)6(31-37(19,20)21)8(33-39(25,26)27)7(32-38(22,23)24)5(3)30-36(16,17)18/h3-8H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t3-,4-,5+,6+,7-,8+" 0EJ InChIKey InChI 1.03 JGWVNODNEALCIO-QEEWUKHFSA-N 0EJ SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC(=O)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" 0EJ SMILES CACTVS 3.385 "O[P](O)(=O)CC(=O)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" 0EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C(=O)OC1[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)P(=O)(O)O" 0EJ SMILES "OpenEye OEToolkits" 1.7.6 "C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=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 0EJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid" 0EJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-oxidanylidene-2-[(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-ethyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0EJ "Create component" 2012-08-03 RCSB 0EJ "Other modification" 2012-10-12 RCSB 0EJ "Other modification" 2012-10-19 RCSB #