data_2FL
# 
_chem_comp.id                                    2FL 
_chem_comp.name                                  2-FLUORO-2-DEOXY-LACTOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H21 F O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-27 
_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                        344.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2FL 
_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        1JYZ 
_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 
2FL C1     C1     C 0 1 N N S 31.054 86.319 127.829 -0.459 0.112  -1.117 C1     2FL 1  
2FL C2     C2     C 0 1 N N R 32.465 86.568 128.278 -1.206 0.702  -2.315 C2     2FL 2  
2FL C3     C3     C 0 1 N N S 33.243 87.552 127.412 -1.011 -0.215 -3.527 C3     2FL 3  
2FL C4     C4     C 0 1 N N R 33.234 86.958 126.019 0.491  -0.433 -3.738 C4     2FL 4  
2FL C5     C5     C 0 1 N N R 31.763 86.743 125.588 1.109  -0.939 -2.432 C5     2FL 5  
2FL C6     C6     C 0 1 N N N 31.666 86.184 124.201 2.603  -1.194 -2.642 C6     2FL 6  
2FL O1     O1     O 0 1 N N N 30.564 85.279 128.645 -0.662 0.946  0.025  O1     2FL 7  
2FL F2     F2     F 0 1 N N N 32.395 86.946 129.619 -2.569 0.800  -2.015 F2     2FL 8  
2FL O3     O3     O 0 1 N N N 34.579 87.739 127.917 -1.577 0.395  -4.688 O3     2FL 9  
2FL O4     O4     O 0 1 N N N 33.951 85.717 126.050 1.105  0.799  -4.116 O4     2FL 10 
2FL O5     O5     O 0 1 N N N 31.045 85.870 126.499 0.934  0.036  -1.407 O5     2FL 11 
2FL O6     O6     O 0 1 N N N 31.950 87.182 123.242 3.181  -1.669 -1.425 O6     2FL 12 
2FL "C1'"  "C1'"  C 0 1 N N R 27.078 83.121 129.218 -0.001 0.041  3.988  "C1'"  2FL 13 
2FL "C2'"  "C2'"  C 0 1 N N R 27.273 83.624 127.791 1.266  0.324  3.180  "C2'"  2FL 14 
2FL "C3'"  "C3'"  C 0 1 N N R 28.719 84.126 127.598 0.883  1.047  1.884  "C3'"  2FL 15 
2FL "C4'"  "C4'"  C 0 1 N N S 29.115 85.100 128.717 -0.182 0.219  1.157  "C4'"  2FL 16 
2FL "C5'"  "C5'"  C 0 1 N N R 28.751 84.574 130.102 -1.342 -0.057 2.117  "C5'"  2FL 17 
2FL "C6'"  "C6'"  C 0 1 N N N 28.869 85.620 131.161 -2.425 -0.857 1.391  "C6'"  2FL 18 
2FL "O1'"  "O1'"  O 0 1 N Y N 25.741 82.801 129.384 0.349  -0.606 5.212  "O1'"  2FL 19 
2FL "O2'"  "O2'"  O 0 1 N N N 27.011 82.632 126.829 2.148  1.148  3.945  "O2'"  2FL 20 
2FL "O3'"  "O3'"  O 0 1 N N N 28.831 84.716 126.327 2.034  1.186  1.049  "O3'"  2FL 21 
2FL "O5'"  "O5'"  O 0 1 N N N 27.379 84.164 130.141 -0.873 -0.803 3.239  "O5'"  2FL 22 
2FL "O6'"  "O6'"  O 0 1 N N N 29.924 85.303 132.049 -3.511 -1.108 2.285  "O6'"  2FL 23 
2FL H1     H1     H 0 1 N N N 30.443 87.248 127.901 -0.841 -0.887 -0.908 H1     2FL 24 
2FL H2     H2     H 0 1 N N N 33.061 85.633 128.160 -0.810 1.692  -2.540 H2     2FL 25 
2FL H3     H3     H 0 1 N N N 32.783 88.567 127.413 -1.498 -1.172 -3.343 H3     2FL 26 
2FL H4     H4     H 0 1 N N N 33.726 87.636 125.284 0.645  -1.173 -4.523 H4     2FL 27 
2FL H5     H5     H 0 1 N N N 31.290 87.752 125.611 0.621  -1.868 -2.136 H5     2FL 28 
2FL H61    1H6    H 0 1 N N N 32.315 85.287 124.069 3.092  -0.266 -2.938 H61    2FL 29 
2FL H62    2H6    H 0 1 N N N 30.677 85.702 124.017 2.738  -1.941 -3.424 H62    2FL 30 
2FL HO3    HO3    H 0 1 N N N 35.063 88.352 127.377 -2.518 0.525  -4.505 HO3    2FL 31 
2FL HO4    HO4    H 0 1 N N N 33.945 85.344 125.176 0.681  1.082  -4.937 HO4    2FL 32 
2FL HO6    HO6    H 0 1 N N N 31.888 86.827 122.362 4.120  -1.817 -1.600 HO6    2FL 33 
2FL "H1'"  "H1'"  H 0 1 N N N 27.740 82.242 129.395 -0.508 0.981  4.207  "H1'"  2FL 34 
2FL "H2'"  "H2'"  H 0 1 N N N 26.543 84.454 127.643 1.763  -0.615 2.940  "H2'"  2FL 35 
2FL "H3'"  "H3'"  H 0 1 N N N 29.426 83.266 127.657 0.481  2.033  2.121  "H3'"  2FL 36 
2FL "H4'"  "H4'"  H 0 1 N N N 28.562 86.057 128.571 0.251  -0.724 0.828  "H4'"  2FL 37 
2FL "H5'"  "H5'"  H 0 1 N N N 29.459 83.734 130.291 -1.759 0.889  2.460  "H5'"  2FL 38 
2FL "H6'1" "1H6'" H 0 0 N N N 28.983 86.640 130.726 -2.784 -0.288 0.534  "H6'1" 2FL 39 
2FL "H6'2" "2H6'" H 0 0 N N N 27.905 85.777 131.699 -2.009 -1.805 1.049  "H6'2" 2FL 40 
2FL "HO1'" "'HO1" H 0 0 N N N 25.619 82.487 130.272 -0.476 -0.766 5.690  "HO1'" 2FL 41 
2FL "HO2'" "'HO2" H 0 0 N N N 27.132 82.945 125.940 2.364  0.656  4.749  "HO2'" 2FL 42 
2FL "HO3'" "'HO3" H 0 0 N N N 29.721 85.025 126.208 2.677  1.712  1.545  "HO3'" 2FL 43 
2FL "HO6'" "'HO6" H 0 0 N N N 29.999 85.968 132.722 -4.170 -1.613 1.789  "HO6'" 2FL 44 
# 
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 
2FL C1    C2     SING N N 1  
2FL C1    O1     SING N N 2  
2FL C1    O5     SING N N 3  
2FL C1    H1     SING N N 4  
2FL C2    C3     SING N N 5  
2FL C2    F2     SING N N 6  
2FL C2    H2     SING N N 7  
2FL C3    C4     SING N N 8  
2FL C3    O3     SING N N 9  
2FL C3    H3     SING N N 10 
2FL C4    C5     SING N N 11 
2FL C4    O4     SING N N 12 
2FL C4    H4     SING N N 13 
2FL C5    C6     SING N N 14 
2FL C5    O5     SING N N 15 
2FL C5    H5     SING N N 16 
2FL C6    O6     SING N N 17 
2FL C6    H61    SING N N 18 
2FL C6    H62    SING N N 19 
2FL O1    "C4'"  SING N N 20 
2FL O3    HO3    SING N N 21 
2FL O4    HO4    SING N N 22 
2FL O6    HO6    SING N N 23 
2FL "C1'" "C2'"  SING N N 24 
2FL "C1'" "O1'"  SING N N 25 
2FL "C1'" "O5'"  SING N N 26 
2FL "C1'" "H1'"  SING N N 27 
2FL "C2'" "C3'"  SING N N 28 
2FL "C2'" "O2'"  SING N N 29 
2FL "C2'" "H2'"  SING N N 30 
2FL "C3'" "C4'"  SING N N 31 
2FL "C3'" "O3'"  SING N N 32 
2FL "C3'" "H3'"  SING N N 33 
2FL "C4'" "C5'"  SING N N 34 
2FL "C4'" "H4'"  SING N N 35 
2FL "C5'" "C6'"  SING N N 36 
2FL "C5'" "O5'"  SING N N 37 
2FL "C5'" "H5'"  SING N N 38 
2FL "C6'" "O6'"  SING N N 39 
2FL "C6'" "H6'1" SING N N 40 
2FL "C6'" "H6'2" SING N N 41 
2FL "O1'" "HO1'" SING N N 42 
2FL "O2'" "HO2'" SING N N 43 
2FL "O3'" "HO3'" SING N N 44 
2FL "O6'" "HO6'" SING N N 45 
# 
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 
2FL SMILES           ACDLabs              10.04 FC2C(O)C(O)C(OC2OC1C(OC(O)C(O)C1O)CO)CO                                                                                                         
2FL InChI            InChI                1.02b InChI=1/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 
2FL InChIKey         InChI                1.02b KWMZPXRIEZDXAQ-QRZGKKJRBN                                                                                                                       
2FL SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](F)[C@@H](O)[C@H]1O                                                             
2FL SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](F)[CH](O)[CH]1O                                                                           
2FL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)F)O)O)O                                                       
2FL SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)F)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 
2FL "SYSTEMATIC NAME" ACDLabs              10.04 4-O-(2-deoxy-2-fluoro-beta-D-galactopyranosyl)-beta-D-glucopyranose                                                           
2FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
