data_CDI
# 
_chem_comp.id                                    CDI 
_chem_comp.name                                  "2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        278.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CDI 
_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        1JY8 
_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 
CDI C4   C4   C 0 1 N N N 16.179 34.225 4.344 -0.474 -0.373 -3.149 C4   CDI 1  
CDI C3   C3   C 0 1 N N S 16.103 33.048 5.368 -0.176 0.115  -1.708 C3   CDI 2  
CDI OB4  OB4  O 0 1 N N N 15.382 31.950 4.735 1.060  -0.511 -1.316 OB4  CDI 3  
CDI PB   PB   P 0 1 N N S 15.625 30.460 4.134 1.400  -0.203 0.220  PB   CDI 4  
CDI OB2  OB2  O 0 1 N N N 14.275 29.852 3.563 2.917  -0.697 0.505  OB2  CDI 5  
CDI OB3  OB3  O 0 1 N N N 16.756 30.457 2.987 1.303  1.220  0.555  OB3  CDI 6  
CDI PA   PA   P 0 1 N N R 14.965 29.544 6.563 -0.445 -0.024 2.011  PA   CDI 7  
CDI OA3  OA3  O 0 1 N N N 14.553 30.965 7.209 -0.891 1.179  1.041  OA3  CDI 8  
CDI OA1  OA1  O 0 1 N N N 13.700 28.652 6.256 -1.745 -0.749 2.624  OA1  CDI 9  
CDI OA2  OA2  O 0 1 N N N 15.975 28.721 7.472 0.385  0.509  3.117  OA2  CDI 10 
CDI C1   C1   C 0 1 N N N 15.145 32.203 7.707 -1.855 0.694  0.127  C1   CDI 11 
CDI C2   C2   C 0 1 N N R 15.276 33.377 6.663 -1.318 -0.374 -0.818 C2   CDI 12 
CDI O1   O1   O 0 1 N N N 15.876 34.454 7.389 -2.397 -0.818 -1.664 O1   CDI 13 
CDI C5   C5   C 0 1 N N N 17.558 32.653 5.753 -0.062 1.630  -1.762 C5   CDI 14 
CDI O2   O2   O 0 1 N N N 14.865 34.645 3.953 0.592  0.019  -4.015 O2   CDI 15 
CDI OB1  OB1  O 0 1 N N N 15.693 29.403 5.246 0.415  -1.085 1.158  OB1  CDI 16 
CDI HC41 1HC4 H 0 0 N N N 16.809 33.964 3.462 -0.564 -1.459 -3.153 HC41 CDI 17 
CDI HC42 2HC4 H 0 0 N N N 16.784 35.075 4.737 -1.407 0.069  -3.497 HC42 CDI 18 
CDI HB2O OHB2 H 0 0 N N N 14.417 28.981 3.212 3.103  -0.504 1.434  HB2O CDI 19 
CDI HA1O OHA1 H 0 0 N N N 13.942 27.816 5.876 -1.426 -1.464 3.191  HA1O CDI 20 
CDI HC11 1HC1 H 0 0 N N N 16.140 31.990 8.163 -2.687 0.258  0.703  HC11 CDI 21 
CDI HC12 2HC1 H 0 0 N N N 14.585 32.556 8.604 -2.285 1.523  -0.438 HC12 CDI 22 
CDI HC2  HC2  H 0 1 N N N 14.264 33.613 6.258 -0.989 -1.247 -0.244 HC2  CDI 23 
CDI HO1  HO1  H 0 1 N N N 15.376 34.653 8.172 -3.080 -1.177 -1.081 HO1  CDI 24 
CDI HC51 1HC5 H 0 0 N N N 18.154 33.516 6.131 0.747  1.909  -2.437 HC51 CDI 25 
CDI HC52 2HC5 H 0 0 N N N 17.504 31.813 6.484 -0.999 2.052  -2.125 HC52 CDI 26 
CDI HC53 3HC5 H 0 0 N N N 18.189 32.413 4.866 0.147  2.015  -0.764 HC53 CDI 27 
CDI HO2  HO2  H 0 1 N N N 14.911 35.361 3.330 0.367  -0.303 -4.898 HO2  CDI 28 
# 
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 
CDI C4  C3   SING N N 1  
CDI C4  O2   SING N N 2  
CDI C4  HC41 SING N N 3  
CDI C4  HC42 SING N N 4  
CDI C3  OB4  SING N N 5  
CDI C3  C2   SING N N 6  
CDI C3  C5   SING N N 7  
CDI OB4 PB   SING N N 8  
CDI PB  OB2  SING N N 9  
CDI PB  OB3  DOUB N N 10 
CDI PB  OB1  SING N N 11 
CDI OB2 HB2O SING N N 12 
CDI PA  OA3  SING N N 13 
CDI PA  OA1  SING N N 14 
CDI PA  OA2  DOUB N N 15 
CDI PA  OB1  SING N N 16 
CDI OA3 C1   SING N N 17 
CDI OA1 HA1O SING N N 18 
CDI C1  C2   SING N N 19 
CDI C1  HC11 SING N N 20 
CDI C1  HC12 SING N N 21 
CDI C2  O1   SING N N 22 
CDI C2  HC2  SING N N 23 
CDI O1  HO1  SING N N 24 
CDI C5  HC51 SING N N 25 
CDI C5  HC52 SING N N 26 
CDI C5  HC53 SING N N 27 
CDI O2  HO2  SING N N 28 
# 
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 
CDI SMILES           ACDLabs              10.04 O=P1(OP(=O)(OCC(O)C(O1)(C)CO)O)O                                                                                     
CDI InChI            InChI                1.02b InChI=1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1/f/h8,10H 
CDI InChIKey         InChI                1.02b SFRQRNJMIIUYDI-VGBZQWAHDK                                                                                            
CDI SMILES_CANONICAL CACTVS               3.341 C[C@@]1(CO)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O                                                                       
CDI SMILES           CACTVS               3.341 C[C]1(CO)O[P](O)(=O)O[P](O)(=O)OC[CH]1O                                                                              
CDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O)O)O)CO                                                                      
CDI SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO                                                                                     
# 
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 
CDI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4S,6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide"                       
CDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,6S,7R)-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphosphacyclooctan-7-ol 
# 
