data_PRDCC_900090
# 
_chem_comp.id                                    PRD_900090 
_chem_comp.name                                  "1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H19 Cl3 O8" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        397.633 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900090 OAQ O1  O  0 1 N N N -66.483 -22.119 186.216 0.867  -2.446 1.172  RRY 1 O3  polymer 1 1 1  ? ? ? 
PRD_900090 CAH C1  C  0 1 N N S -67.576 -21.841 185.249 1.668  -1.274 1.333  RRY 1 C3  polymer 1 1 2  ? ? ? 
PRD_900090 CAG C2  C  0 1 N N S -68.950 -21.468 185.891 3.110  -1.531 0.832  RRY 1 C4  polymer 1 1 3  ? ? ? 
PRD_900090 OAR O2  O  0 1 N N N -69.829 -22.623 185.917 4.000  -1.749 1.929  RRY 1 O4  polymer 1 1 4  ? ? ? 
PRD_900090 CAK C3  C  0 1 N N S -69.466 -20.404 184.925 3.443  -0.202 0.106  RRY 1 C5  polymer 1 1 5  ? ? ? 
PRD_900090 CAN C4  C  0 1 N N N -70.588 -19.543 185.521 4.525  -0.423 -0.953 RRY 1 C6  polymer 1 1 6  ? ? ? 
PRD_900090 CL1 CL1 CL 0 0 N N N -70.488 -17.809 184.919 4.992  1.161  -1.675 RRY 1 CL6 polymer 1 1 7  ? ? ? 
PRD_900090 OAJ O3  O  0 1 N N N -68.270 -19.628 184.731 2.192  0.165  -0.514 RRY 1 O5  polymer 1 1 8  ? ? ? 
PRD_900090 CAI C5  C  0 1 N N R -67.259 -20.626 184.383 1.151  -0.138 0.429  RRY 1 C2  polymer 1 1 9  ? ? ? 
PRD_900090 CAM C6  C  0 1 N N N -67.496 -21.001 182.952 0.839  1.098  1.275  RRY 1 C1  polymer 1 1 10 ? ? ? 
PRD_900090 CL2 CL2 CL 0 0 N N N -66.247 -22.070 182.376 0.413  2.475  0.191  RRY 1 CL1 polymer 1 1 11 ? ? ? 
PRD_900090 OAL O4  O  0 1 N N N -65.873 -20.265 184.521 -0.024 -0.565 -0.264 RRY 1 O2  polymer 1 1 12 ? ? ? 
PRD_900090 CAE C7  C  0 1 N N R -65.632 -18.797 184.559 -1.130 -0.858 0.592  RRJ 2 C1  polymer 1 1 13 ? ? ? 
PRD_900090 OAF O5  O  0 1 N N N -66.468 -17.845 185.373 -1.784 0.359  0.957  RRJ 2 O5  polymer 1 1 14 ? ? ? 
PRD_900090 CAA C8  C  0 1 N N R -66.003 -17.329 186.665 -2.273 1.114  -0.153 RRJ 2 C5  polymer 1 1 15 ? ? ? 
PRD_900090 CAO C9  C  0 1 N N N -66.763 -16.025 186.947 -2.925 2.402  0.354  RRJ 2 C6  polymer 1 1 16 ? ? ? 
PRD_900090 OAS O6  O  0 1 N N N -68.164 -16.330 186.995 -1.935 3.229  0.968  RRJ 2 O6  polymer 1 1 17 ? ? ? 
PRD_900090 CAB C10 C  0 1 N N R -64.480 -17.147 186.762 -3.307 0.285  -0.918 RRJ 2 C4  polymer 1 1 18 ? ? ? 
PRD_900090 CL3 CL3 CL 0 0 N N N -63.822 -15.600 185.980 -4.709 -0.071 0.158  RRJ 2 CL4 polymer 1 1 19 ? ? ? 
PRD_900090 CAC C11 C  0 1 N N R -63.843 -18.384 186.193 -2.662 -1.029 -1.370 RRJ 2 C3  polymer 1 1 20 ? ? ? 
PRD_900090 OAT O7  O  0 1 N N N -62.471 -18.174 186.110 -3.641 -1.842 -2.021 RRJ 2 O3  polymer 1 1 21 ? ? ? 
PRD_900090 CAD C12 C  0 1 N N R -64.169 -18.572 184.781 -2.118 -1.767 -0.143 RRJ 2 C2  polymer 1 1 22 ? ? ? 
PRD_900090 OAP O8  O  0 1 N N N -63.504 -19.746 184.347 -1.450 -2.960 -0.560 RRJ 2 O2  polymer 1 1 23 ? ? ? 
PRD_900090 H1  H1  H  0 1 N N N -65.688 -22.336 185.743 1.182  -3.210 1.673  RRY 1 HO3 polymer 1 1 24 ? ? ? 
PRD_900090 H2  H2  H  0 1 N N N -67.721 -22.716 184.598 1.677  -0.960 2.377  RRY 1 H3  polymer 1 1 25 ? ? ? 
PRD_900090 H3  H3  H  0 1 N N N -68.800 -21.044 186.895 3.138  -2.371 0.138  RRY 1 H4  polymer 1 1 26 ? ? ? 
PRD_900090 H4  H4  H  0 1 N N N -70.659 -22.381 186.310 4.916  -1.914 1.665  RRY 1 HO4 polymer 1 1 27 ? ? ? 
PRD_900090 H5  H5  H  0 1 N N N -69.803 -20.871 183.987 3.757  0.558  0.821  RRY 1 H5  polymer 1 1 28 ? ? ? 
PRD_900090 H6  H6  H  0 1 N N N -71.560 -19.968 185.230 5.398  -0.883 -0.490 RRY 1 H61 polymer 1 1 29 ? ? ? 
PRD_900090 H7  H7  H  0 1 N N N -70.500 -19.548 186.617 4.140  -1.079 -1.734 RRY 1 H62 polymer 1 1 30 ? ? ? 
PRD_900090 H8  H8  H  0 1 N N N -68.470 -21.506 182.868 -0.001 0.883  1.936  RRY 1 H11 polymer 1 1 31 ? ? ? 
PRD_900090 H9  H9  H  0 1 N N N -67.502 -20.089 182.337 1.713  1.361  1.870  RRY 1 H12 polymer 1 1 32 ? ? ? 
PRD_900090 H10 H10 H  0 1 N N N -65.797 -18.472 183.521 -0.771 -1.362 1.490  RRJ 2 H1  polymer 1 1 33 ? ? ? 
PRD_900090 H11 H11 H  0 1 N N N -66.294 -18.050 187.444 -1.444 1.363  -0.816 RRJ 2 H5  polymer 1 1 34 ? ? ? 
PRD_900090 H12 H12 H  0 1 N N N -66.439 -15.605 187.911 -3.376 2.935  -0.483 RRJ 2 H61 polymer 1 1 35 ? ? ? 
PRD_900090 H13 H13 H  0 1 N N N -66.567 -15.298 186.146 -3.696 2.155  1.085  RRJ 2 H62 polymer 1 1 36 ? ? ? 
PRD_900090 H14 H14 H  0 1 N N N -68.656 -15.536 187.169 -2.278 4.064  1.313  RRJ 2 HO6 polymer 1 1 37 ? ? ? 
PRD_900090 H15 H15 H  0 1 N N N -64.209 -17.068 187.825 -3.648 0.842  -1.790 RRJ 2 H4  polymer 1 1 38 ? ? ? 
PRD_900090 H16 H16 H  0 1 N N N -64.102 -19.271 186.790 -1.846 -0.817 -2.060 RRJ 2 H3  polymer 1 1 39 ? ? ? 
PRD_900090 H17 H17 H  0 1 N N N -62.053 -18.948 185.752 -4.033 -1.434 -2.805 RRJ 2 HO3 polymer 1 1 40 ? ? ? 
PRD_900090 H18 H18 H  0 1 N N N -63.838 -17.700 184.198 -2.942 -2.024 0.523  RRJ 2 H2  polymer 1 1 41 ? ? ? 
PRD_900090 H19 H19 H  0 1 N N N -62.568 -19.644 184.471 -2.018 -3.583 -1.034 RRJ 2 HO2 polymer 1 1 42 ? ? ? 
# 
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 
PRD_900090 OAQ CAH SING N N 1  
PRD_900090 CAH CAG SING N N 2  
PRD_900090 CAH CAI SING N N 3  
PRD_900090 CAG OAR SING N N 4  
PRD_900090 CAG CAK SING N N 5  
PRD_900090 CAK CAN SING N N 6  
PRD_900090 CAK OAJ SING N N 7  
PRD_900090 CAN CL1 SING N N 8  
PRD_900090 OAJ CAI SING N N 9  
PRD_900090 CAI CAM SING N N 10 
PRD_900090 CAI OAL SING N N 11 
PRD_900090 CAM CL2 SING N N 12 
PRD_900090 OAL CAE SING N N 13 
PRD_900090 CAE CAD SING N N 14 
PRD_900090 CAE OAF SING N N 15 
PRD_900090 OAF CAA SING N N 16 
PRD_900090 CAA CAB SING N N 17 
PRD_900090 CAA CAO SING N N 18 
PRD_900090 CAO OAS SING N N 19 
PRD_900090 CAB CAC SING N N 20 
PRD_900090 CAB CL3 SING N N 21 
PRD_900090 CAC CAD SING N N 22 
PRD_900090 CAC OAT SING N N 23 
PRD_900090 CAD OAP SING N N 24 
PRD_900090 OAQ H1  SING N N 25 
PRD_900090 CAH H2  SING N N 26 
PRD_900090 CAG H3  SING N N 27 
PRD_900090 OAR H4  SING N N 28 
PRD_900090 CAK H5  SING N N 29 
PRD_900090 CAN H6  SING N N 30 
PRD_900090 CAN H7  SING N N 31 
PRD_900090 CAM H8  SING N N 32 
PRD_900090 CAM H9  SING N N 33 
PRD_900090 CAE H10 SING N N 34 
PRD_900090 CAA H11 SING N N 35 
PRD_900090 CAO H12 SING N N 36 
PRD_900090 CAO H13 SING N N 37 
PRD_900090 OAS H14 SING N N 38 
PRD_900090 CAB H15 SING N N 39 
PRD_900090 CAC H16 SING N N 40 
PRD_900090 OAT H17 SING N N 41 
PRD_900090 CAD H18 SING N N 42 
PRD_900090 OAP H19 SING N N 43 
# 
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 
PRD_900090 SMILES           ACDLabs              12.01 "ClC2C(OC(OC1(OC(C(O)C1O)CCl)CCl)C(O)C2O)CO"                                                                                                       
PRD_900090 InChI            InChI                1.03  
;InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,
 8+,9-,10+,11-,12+/m1/s1
;
PRD_900090 InChIKey         InChI                1.03  BAQAVOSOZGMPRM-QBMZZYIRSA-N                                                                                                                        
PRD_900090 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl"                                                                 
PRD_900090 SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[C]2(CCl)O[CH](CCl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1Cl"                                                                             
PRD_900090 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O"                                                          
PRD_900090 SMILES           "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)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 
PRD_900090 "SYSTEMATIC NAME" ACDLabs              12.01 "1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside"                                             
PRD_900090 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)o
 xane-3,4-diol
;
# 
