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 
# 
