data_LAG
# 
_chem_comp.id                                    LAG 
_chem_comp.name                                  "MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME" 
_chem_comp.type                                  "D-SACCHARIDE 1,4 AND 1,4 LINKING" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C18 H32 N2 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-05 
_chem_comp.pdbx_modified_date                    2008-10-15 
_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                        516.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAG 
_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        1U30 
_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 
LAG CA1  CA1  C 0 1 N N N 10.711 17.235 44.464 -4.731 -0.285 1.251  CA1  LAG 1  
LAG NA1  NA1  N 0 1 N N N 9.691  17.380 45.324 -5.763 -0.397 2.020  NA1  LAG 2  
LAG OA7  OA7  O 0 1 N N N 8.923  16.333 45.553 -6.916 -1.079 1.562  OA7  LAG 3  
LAG CA2  CA2  C 0 1 N N S 11.485 18.472 44.149 -4.723 -0.871 -0.145 CA2  LAG 4  
LAG OA2  OA2  O 0 1 N N N 10.745 19.550 44.487 -3.874 -2.020 -0.180 OA2  LAG 5  
LAG CA3  CA3  C 0 1 N N R 11.858 18.469 42.653 -4.194 0.193  -1.114 CA3  LAG 6  
LAG OA3  OA3  O 0 1 N N N 12.599 19.540 42.421 -5.107 1.291  -1.161 OA3  LAG 7  
LAG CA4  CA4  C 0 1 N N R 12.587 17.175 42.305 -2.825 0.686  -0.629 CA4  LAG 8  
LAG OA4  OA4  O 0 1 N N N 12.688 16.988 41.022 -1.928 -0.422 -0.527 OA4  LAG 9  
LAG CA5  CA5  C 0 1 N N R 11.977 15.919 42.809 -2.980 1.345  0.745  CA5  LAG 10 
LAG NA5  NA5  N 0 1 N N N 10.987 15.999 43.858 -3.587 0.377  1.672  NA5  LAG 11 
LAG CA6  CA6  C 0 1 N N N 13.117 15.116 43.500 -3.881 2.576  0.625  CA6  LAG 12 
LAG OA6  OA6  O 0 1 N N N 13.336 15.635 44.714 -3.904 3.273  1.872  OA6  LAG 13 
LAG CB1  CB1  C 0 1 N N S 13.804 17.719 40.500 -1.280 -0.547 -1.795 CB1  LAG 14 
LAG CB2  CB2  C 0 1 N N R 13.418 17.993 38.995 -0.497 -1.861 -1.838 CB2  LAG 15 
LAG CB3  CB3  C 0 1 N N R 13.504 16.670 38.148 0.530  -1.870 -0.702 CB3  LAG 16 
LAG CB4  CB4  C 0 1 N N S 14.938 16.111 38.257 1.382  -0.600 -0.803 CB4  LAG 17 
LAG CB5  CB5  C 0 1 N N R 15.190 15.788 39.829 0.458  0.620  -0.837 CB5  LAG 18 
LAG CB6  CB6  C 0 1 N N N 16.584 15.195 40.070 1.302  1.894  -0.904 CB6  LAG 19 
LAG OB2  OB2  O 0 1 N N N 12.083 18.497 38.915 -1.397 -2.959 -1.678 OB2  LAG 20 
LAG OB3  OB3  O 0 1 N N N 13.177 16.971 36.775 1.369  -3.021 -0.819 OB3  LAG 21 
LAG OB4  OB4  O 0 1 N N N 15.037 14.932 37.488 2.249  -0.512 0.330  OB4  LAG 22 
LAG OB5  OB5  O 0 1 N N N 15.089 17.030 40.595 -0.390 0.551  -1.982 OB5  LAG 23 
LAG OB6  OB6  O 0 1 N N N 17.568 15.973 39.449 0.446  3.036  -0.850 OB6  LAG 24 
LAG CD1  CD1  C 0 1 N N R 16.226 14.902 36.664 3.416  -1.275 0.018  CD1  LAG 25 
LAG CD2  CD2  C 0 1 N N R 15.869 14.908 35.135 4.206  -1.544 1.300  CD2  LAG 26 
LAG CD3  CD3  C 0 1 N N S 15.067 13.600 34.800 4.589  -0.207 1.943  CD3  LAG 27 
LAG CD4  CD4  C 0 1 N N S 15.955 12.395 35.134 5.315  0.648  0.898  CD4  LAG 28 
LAG CD5  CD5  C 0 1 N N R 16.322 12.430 36.684 4.441  0.753  -0.355 CD5  LAG 29 
LAG CD6  CD6  C 0 1 N N N 17.228 11.221 37.050 5.144  1.632  -1.391 CD6  LAG 30 
LAG OD2  OD2  O 0 1 N N N 15.089 16.063 34.856 3.401  -2.298 2.209  OD2  LAG 31 
LAG OD3  OD3  O 0 1 N N N 14.748 13.567 33.425 5.452  -0.437 3.058  OD3  LAG 32 
LAG OD4  OD4  O 0 1 N N N 15.256 11.203 34.846 5.550  1.954  1.427  OD4  LAG 33 
LAG OD5  OD5  O 0 1 N N N 17.023 13.696 36.976 4.226  -0.546 -0.903 OD5  LAG 34 
LAG OD6  OD6  O 0 1 N N N 18.581 11.427 36.560 4.279  1.833  -2.510 OD6  LAG 35 
LAG HA7  HA7  H 0 1 N N N 8.201  16.435 46.161 -7.563 -1.049 2.280  HA7  LAG 36 
LAG HA2  HA2  H 0 1 N N N 12.433 18.509 44.734 -5.736 -1.155 -0.430 HA2  LAG 37 
LAG H8   H8   H 0 1 N N N 11.237 20.337 44.286 -4.235 -2.654 0.454  H8   LAG 38 
LAG HA3  HA3  H 0 1 N N N 10.950 18.510 42.006 -4.092 -0.239 -2.109 HA3  LAG 39 
LAG H7   H7   H 0 1 N N N 12.828 19.538 41.499 -5.953 0.938  -1.469 H7   LAG 40 
LAG HA4  HA4  H 0 1 N N N 13.566 17.345 42.810 -2.427 1.411  -1.339 HA4  LAG 41 
LAG H1   H1   H 0 1 N N N 11.478 15.499 41.904 -2.001 1.645  1.119  H1   LAG 42 
LAG HA5  HA5  H 0 1 N N N 10.112 15.607 43.508 -3.202 0.209  2.546  HA5  LAG 43 
LAG HA61 1HA6 H 0 0 N N N 12.905 14.021 43.536 -4.892 2.261  0.366  HA61 LAG 44 
LAG HA62 2HA6 H 0 0 N N N 14.043 15.074 42.881 -3.495 3.235  -0.152 HA62 LAG 45 
LAG HA6  HA6  H 0 1 N N N 14.031 15.144 45.135 -4.482 4.039  1.754  HA6  LAG 46 
LAG HB1  HB1  H 0 1 N N N 13.969 18.644 41.100 -2.029 -0.545 -2.586 HB1  LAG 47 
LAG HB2  HB2  H 0 1 N N N 14.136 18.742 38.588 0.017  -1.947 -2.796 HB2  LAG 48 
LAG HB3  HB3  H 0 1 N N N 12.784 15.907 38.527 0.014  -1.889 0.258  HB3  LAG 49 
LAG HB4  HB4  H 0 1 N N N 15.696 16.835 37.877 1.978  -0.632 -1.716 HB4  LAG 50 
LAG HB5  HB5  H 0 1 N N N 14.422 15.046 40.150 -0.152 0.637  0.066  HB5  LAG 51 
LAG HB61 1HB6 H 0 0 N N N 16.791 15.056 41.156 1.993  1.917  -0.061 HB61 LAG 52 
LAG HB62 2HB6 H 0 0 N N N 16.639 14.127 39.751 1.867  1.907  -1.837 HB62 LAG 53 
LAG H6   H6   H 0 1 N N N 11.850 18.662 38.008 -2.025 -2.916 -2.412 H6   LAG 54 
LAG H5   H5   H 0 1 N N N 13.228 16.172 36.263 0.793  -3.795 -0.750 H5   LAG 55 
LAG HB6  HB6  H 0 1 N N N 18.431 15.605 39.598 1.016  3.816  -0.895 HB6  LAG 56 
LAG HD1  HD1  H 0 1 N N N 16.818 15.819 36.888 3.120  -2.223 -0.431 HD1  LAG 57 
LAG HD2  HD2  H 0 1 N N N 16.791 14.934 34.509 5.109  -2.105 1.061  HD2  LAG 58 
LAG HD3  HD3  H 0 1 N N N 14.123 13.574 35.393 3.689  0.309  2.277  HD3  LAG 59 
LAG HD4  HD4  H 0 1 N N N 16.888 12.435 34.524 6.266  0.181  0.642  HD4  LAG 60 
LAG HD5  HD5  H 0 1 N N N 15.389 12.364 37.292 3.482  1.199  -0.091 HD5  LAG 61 
LAG HD61 1HD6 H 0 0 N N N 17.212 11.009 38.144 5.389  2.596  -0.943 HD61 LAG 62 
LAG HD62 2HD6 H 0 0 N N N 16.799 10.258 36.687 6.060  1.142  -1.722 HD62 LAG 63 
LAG H4   H4   H 0 1 N N N 14.873 16.066 33.930 3.183  -3.129 1.765  H4   LAG 64 
LAG H3   H3   H 0 1 N N N 14.262 12.775 33.222 4.956  -0.977 3.689  H3   LAG 65 
LAG H2   H2   H 0 1 N N N 15.806 10.456 35.052 6.103  1.842  2.213  H2   LAG 66 
LAG HD6  HD6  H 0 1 N N N 19.134 10.688 36.783 4.759  2.391  -3.138 HD6  LAG 67 
# 
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 
LAG CA1 NA1  DOUB N Z 1  
LAG CA1 CA2  SING N N 2  
LAG CA1 NA5  SING N N 3  
LAG NA1 OA7  SING N N 4  
LAG OA7 HA7  SING N N 5  
LAG CA2 OA2  SING N N 6  
LAG CA2 CA3  SING N N 7  
LAG CA2 HA2  SING N N 8  
LAG OA2 H8   SING N N 9  
LAG CA3 OA3  SING N N 10 
LAG CA3 CA4  SING N N 11 
LAG CA3 HA3  SING N N 12 
LAG OA3 H7   SING N N 13 
LAG CA4 OA4  SING N N 14 
LAG CA4 CA5  SING N N 15 
LAG CA4 HA4  SING N N 16 
LAG OA4 CB1  SING N N 17 
LAG CA5 NA5  SING N N 18 
LAG CA5 CA6  SING N N 19 
LAG CA5 H1   SING N N 20 
LAG NA5 HA5  SING N N 21 
LAG CA6 OA6  SING N N 22 
LAG CA6 HA61 SING N N 23 
LAG CA6 HA62 SING N N 24 
LAG OA6 HA6  SING N N 25 
LAG CB1 CB2  SING N N 26 
LAG CB1 OB5  SING N N 27 
LAG CB1 HB1  SING N N 28 
LAG CB2 CB3  SING N N 29 
LAG CB2 OB2  SING N N 30 
LAG CB2 HB2  SING N N 31 
LAG CB3 CB4  SING N N 32 
LAG CB3 OB3  SING N N 33 
LAG CB3 HB3  SING N N 34 
LAG CB4 CB5  SING N N 35 
LAG CB4 OB4  SING N N 36 
LAG CB4 HB4  SING N N 37 
LAG CB5 CB6  SING N N 38 
LAG CB5 OB5  SING N N 39 
LAG CB5 HB5  SING N N 40 
LAG CB6 OB6  SING N N 41 
LAG CB6 HB61 SING N N 42 
LAG CB6 HB62 SING N N 43 
LAG OB2 H6   SING N N 44 
LAG OB3 H5   SING N N 45 
LAG OB4 CD1  SING N N 46 
LAG OB6 HB6  SING N N 47 
LAG CD1 CD2  SING N N 48 
LAG CD1 OD5  SING N N 49 
LAG CD1 HD1  SING N N 50 
LAG CD2 CD3  SING N N 51 
LAG CD2 OD2  SING N N 52 
LAG CD2 HD2  SING N N 53 
LAG CD3 CD4  SING N N 54 
LAG CD3 OD3  SING N N 55 
LAG CD3 HD3  SING N N 56 
LAG CD4 CD5  SING N N 57 
LAG CD4 OD4  SING N N 58 
LAG CD4 HD4  SING N N 59 
LAG CD5 CD6  SING N N 60 
LAG CD5 OD5  SING N N 61 
LAG CD5 HD5  SING N N 62 
LAG CD6 OD6  SING N N 63 
LAG CD6 HD61 SING N N 64 
LAG CD6 HD62 SING N N 65 
LAG OD2 H4   SING N N 66 
LAG OD3 H3   SING N N 67 
LAG OD4 H2   SING N N 68 
LAG OD6 HD6  SING N N 69 
# 
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 
LAG SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(=N\O)\NC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO 
LAG InChI            InChI                1.02b 
InChI=1/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1/f/h19H/b20-16- 
LAG InChIKey         InChI                1.02b AHRWQUNEPBVNOT-OCXLHAMPDQ 
LAG SMILES_CANONICAL CACTVS               3.341 OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O 
LAG SMILES           CACTVS               3.341 OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O 
LAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O 
LAG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(=NO)N1)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)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 
LAG "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside"                                                                      
LAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-hydroxyimino-2-(hydroxymethyl)piperidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
