data_FSM
# 
_chem_comp.id                                    FSM 
_chem_comp.name                                  "FORSMANN ANTIGEN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H28 N2 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GALACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        424.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FSM 
_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        ? 
_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 
FSM C2A    AC2    C 0 1 N N R -15.089 32.588 15.201 3.171  -0.291 2.054  C2A    FSM 1  
FSM C3A    AC3    C 0 1 N N R -14.822 31.431 14.230 4.051  0.464  3.057  C3A    FSM 2  
FSM C4A    AC4    C 0 1 N N R -13.336 31.109 14.117 5.060  1.353  2.320  C4A    FSM 3  
FSM C5A    AC5    C 0 1 N N R -12.726 30.944 15.498 4.333  2.257  1.317  C5A    FSM 4  
FSM C6A    AC6    C 0 1 N N N -11.268 30.572 15.261 5.287  3.096  0.474  C6A    FSM 5  
FSM C7A    AC7    C 0 1 N N N -17.219 33.845 15.308 1.682  -2.275 2.232  C7A    FSM 6  
FSM C8A    AC8    C 0 1 N N N -18.724 33.752 15.625 0.644  -2.917 3.092  C8A    FSM 7  
FSM N2A    AN2    N 0 1 N N N -16.537 32.701 15.455 2.162  -1.077 2.726  N2A    FSM 8  
FSM O1A    AO1    O 0 1 N N N -17.041 31.521 19.305 -0.988 0.628  2.205  O1A    FSM 9  
FSM O3A    AO3    O 0 1 N N N -15.303 31.777 12.924 4.746  -0.470 3.881  O3A    FSM 10 
FSM O4A    AO4    O 0 1 N N N -12.678 32.163 13.407 5.991  0.512  1.634  O4A    FSM 11 
FSM O5A    AO5    O 0 1 N N N -12.921 32.165 16.247 3.545  1.472  0.410  O5A    FSM 12 
FSM C1     C1     C 0 1 N N S -14.335 32.407 16.527 2.537  0.687  1.054  C1     FSM 13 
FSM O6A    AO6    O 0 1 N N N -10.446 31.440 16.024 4.524  3.884  -0.422 O6A    FSM 14 
FSM O7A    AO7    O 0 1 N N N -16.716 34.914 14.960 2.029  -2.824 1.193  O7A    FSM 15 
FSM C1B    BC1    C 0 1 N N R -14.196 30.866 21.048 -1.273 3.601  0.410  C1B    FSM 16 
FSM C2B    BC2    C 0 1 N N R -14.467 30.363 19.618 -0.010 3.262  1.216  C2B    FSM 17 
FSM C3B    BC3    C 0 1 N N R -14.676 31.612 18.740 0.527  1.881  0.822  C3B    FSM 18 
FSM C4B    BC4    C 0 1 N N R -15.876 32.348 19.360 -0.582 0.826  0.849  C4B    FSM 19 
FSM C5B    BC5    C 0 1 N N R -15.611 32.685 20.830 -1.771 1.301  0.009  C5B    FSM 20 
FSM C6B    BC6    C 0 1 N N N -16.803 33.429 21.456 -2.945 0.330  0.040  C6B    FSM 21 
FSM C7B    BC7    C 0 1 N N N -13.439 28.568 18.235 1.513  5.048  2.034  C7B    FSM 22 
FSM C8B    BC8    C 0 1 N N N -12.134 27.824 17.923 2.547  6.030  1.594  C8B    FSM 23 
FSM N2B    BN2    N 0 1 N N N -13.334 29.529 19.163 1.000  4.276  1.010  N2B    FSM 24 
FSM O1B    BO1    O 0 1 N N N -13.739 29.876 21.976 -1.843 4.824  0.876  O1B    FSM 25 
FSM O3B    BO3    O 0 1 N N N -14.942 31.367 17.343 1.570  1.507  1.708  O3B    FSM 26 
FSM O5B    BO5    O 0 1 N N N -15.411 31.440 21.535 -2.243 2.557  0.508  O5B    FSM 27 
FSM O6B    BO6    O 0 1 N N N -17.849 32.485 21.733 -2.516 -0.915 -0.481 O6B    FSM 28 
FSM O7B    BO7    O 0 1 N N N -14.481 28.276 17.645 1.201  4.989  3.218  O7B    FSM 29 
FSM HAA    HAA    H 0 1 N N N -14.741 33.534 14.725 3.792  -1.014 1.510  HAA    FSM 30 
FSM HAB    HAB    H 0 1 N N N -15.364 30.524 14.588 3.430  1.080  3.718  HAB    FSM 31 
FSM HAD    HAD    H 0 1 N N N -13.213 30.157 13.550 5.639  1.945  3.037  HAD    FSM 32 
FSM HAF    HAF    H 0 1 N N N -13.237 30.105 16.026 3.670  2.948  1.851  HAF    FSM 33 
FSM HAA1   1HAA   H 0 0 N N N -10.999 30.572 14.179 5.952  2.446  -0.094 HAA1   FSM 34 
FSM HAA2   2HAA   H 0 0 N N N -11.063 29.496 15.472 5.875  3.751  1.118  HAA2   FSM 35 
FSM "HA'1" "1HA'" H 0 0 N N N -19.179 32.784 15.940 -0.311 -3.062 2.561  "HA'1" FSM 36 
FSM "HA'2" "2HA'" H 0 0 N N N -19.290 34.133 14.743 0.943  -3.920 3.434  "HA'2" FSM 37 
FSM "HA'3" "3HA'" H 0 0 N N N -18.965 34.519 16.398 0.384  -2.364 4.009  "HA'3" FSM 38 
FSM "HA'"  "HA'"  H 0 1 N N N -17.044 31.869 15.757 1.787  -0.731 3.605  "HA'"  FSM 39 
FSM HAH    HAH    H 0 1 N N N -17.782 31.976 19.688 -1.867 1.026  2.287  HAH    FSM 40 
FSM HAC    HAC    H 0 1 N N N -15.138 31.060 12.323 5.280  -1.019 3.286  HAC    FSM 41 
FSM HAE    HAE    H 0 1 N N N -11.752 31.962 13.337 6.681  1.096  1.288  HAE    FSM 42 
FSM H1     H1     H 0 1 N N N -14.409 33.366 17.091 2.007  0.130  0.275  H1     FSM 43 
FSM HAG    HAG    H 0 1 N N N -9.537  31.208 15.876 4.847  3.689  -1.319 HAG    FSM 44 
FSM HBE    HBE    H 0 1 N N N -13.428 31.672 20.993 -1.033 3.754  -0.649 HBE    FSM 45 
FSM HBB    HBB    H 0 1 N N N -15.399 29.751 19.614 -0.228 3.278  2.291  HBB    FSM 46 
FSM "HB'"  "HB'"  H 0 1 N N N -13.775 32.263 18.824 0.957  1.929  -0.187 "HB'"  FSM 47 
FSM HBA    HBA    H 0 1 N N N -16.065 33.290 18.794 -0.193 -0.131 0.484  HBA    FSM 48 
FSM HBC    HBC    H 0 1 N N N -14.693 33.313 20.911 -1.461 1.432  -1.036 HBC    FSM 49 
FSM "HB'1" "1HB'" H 0 0 N N N -17.153 34.278 20.824 -3.763 0.713  -0.571 "HB'1" FSM 50 
FSM "HB'2" "2HB'" H 0 0 N N N -16.511 34.016 22.358 -3.288 0.191  1.066  "HB'2" FSM 51 
FSM HBA1   1HBA   H 0 0 N N N -12.221 27.024 17.151 2.265  7.070  1.825  HBA1   FSM 52 
FSM HBA2   2HBA   H 0 0 N N N -11.694 27.409 18.860 3.516  5.874  2.094  HBA2   FSM 53 
FSM HBA3   3HBA   H 0 0 N N N -11.336 28.549 17.638 2.774  6.024  0.516  HBA3   FSM 54 
FSM HBG    HBG    H 0 1 N N N -12.418 29.695 19.580 1.349  4.428  0.069  HBG    FSM 55 
FSM HBF    HBF    H 0 1 N N N -13.572 30.186 22.858 -2.225 5.261  0.100  HBF    FSM 56 
FSM HBD    HBD    H 0 1 N N N -18.585 32.944 22.120 -2.606 -1.569 0.232  HBD    FSM 57 
# 
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 
FSM C2A C3A    SING N N 1  
FSM C2A N2A    SING N N 2  
FSM C2A C1     SING N N 3  
FSM C2A HAA    SING N N 4  
FSM C3A C4A    SING N N 5  
FSM C3A O3A    SING N N 6  
FSM C3A HAB    SING N N 7  
FSM C4A C5A    SING N N 8  
FSM C4A O4A    SING N N 9  
FSM C4A HAD    SING N N 10 
FSM C5A C6A    SING N N 11 
FSM C5A O5A    SING N N 12 
FSM C5A HAF    SING N N 13 
FSM C6A O6A    SING N N 14 
FSM C6A HAA1   SING N N 15 
FSM C6A HAA2   SING N N 16 
FSM C7A C8A    SING N N 17 
FSM C7A N2A    SING N N 18 
FSM C7A O7A    DOUB N N 19 
FSM C8A "HA'1" SING N N 20 
FSM C8A "HA'2" SING N N 21 
FSM C8A "HA'3" SING N N 22 
FSM N2A "HA'"  SING N N 23 
FSM O1A C4B    SING N N 24 
FSM O1A HAH    SING N N 25 
FSM O3A HAC    SING N N 26 
FSM O4A HAE    SING N N 27 
FSM O5A C1     SING N N 28 
FSM C1  O3B    SING N N 29 
FSM C1  H1     SING N N 30 
FSM O6A HAG    SING N N 31 
FSM C1B C2B    SING N N 32 
FSM C1B O1B    SING N N 33 
FSM C1B O5B    SING N N 34 
FSM C1B HBE    SING N N 35 
FSM C2B C3B    SING N N 36 
FSM C2B N2B    SING N N 37 
FSM C2B HBB    SING N N 38 
FSM C3B C4B    SING N N 39 
FSM C3B O3B    SING N N 40 
FSM C3B "HB'"  SING N N 41 
FSM C4B C5B    SING N N 42 
FSM C4B HBA    SING N N 43 
FSM C5B C6B    SING N N 44 
FSM C5B O5B    SING N N 45 
FSM C5B HBC    SING N N 46 
FSM C6B O6B    SING N N 47 
FSM C6B "HB'1" SING N N 48 
FSM C6B "HB'2" SING N N 49 
FSM C7B C8B    SING N N 50 
FSM C7B N2B    SING N N 51 
FSM C7B O7B    DOUB N N 52 
FSM C8B HBA1   SING N N 53 
FSM C8B HBA2   SING N N 54 
FSM C8B HBA3   SING N N 55 
FSM N2B HBG    SING N N 56 
FSM O1B HBF    SING N N 57 
FSM O6B HBD    SING N N 58 
# 
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 
FSM SMILES           ACDLabs              10.04 O=C(NC2C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C(O)C(OC2O)CO)C 
FSM InChI            InChI                1.02b 
InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1/f/h17-18H 
FSM InChIKey         InChI                1.02b FJGXDMQHNYEUHI-LHMOXXBSDE 
FSM SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O 
FSM SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](CO)O[CH](O)[CH]2NC(C)=O 
FSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O 
FSM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)O)NC(=O)C)CO)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 
FSM "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl]-2-deoxy-beta-D-galactopyranose                                                
FSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
