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 saccharide _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 2020-07-23 _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 Corina _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 -4.927 -0.348 -1.020 CA1 LAG 1 LAG NA1 NA1 N 0 1 N N N 9.691 17.380 45.324 -5.977 -0.715 -1.678 NA1 LAG 2 LAG OA7 OA7 O 0 1 N N N 8.923 16.333 45.553 -6.016 -1.989 -2.294 OA7 LAG 3 LAG CA2 CA2 C 0 1 N N S 11.485 18.472 44.149 -4.853 1.008 -0.350 CA2 LAG 4 LAG OA2 OA2 O 0 1 N N N 10.745 19.550 44.487 -3.957 1.854 -1.073 OA2 LAG 5 LAG CA3 CA3 C 0 1 N N R 11.858 18.469 42.653 -4.338 0.812 1.081 CA3 LAG 6 LAG OA3 OA3 O 0 1 N N N 12.599 19.540 42.421 -5.293 0.061 1.833 OA3 LAG 7 LAG CA4 CA4 C 0 1 N N R 12.587 17.175 42.305 -3.009 0.055 1.041 CA4 LAG 8 LAG OA4 OA4 O 0 1 N N N 12.688 16.988 41.022 -2.072 0.779 0.241 OA4 LAG 9 LAG CA5 CA5 C 0 1 N N R 11.977 15.919 42.809 -3.229 -1.335 0.437 CA5 LAG 10 LAG NA5 NA5 N 0 1 N N N 10.987 15.999 43.858 -3.826 -1.184 -0.895 NA5 LAG 11 LAG CA6 CA6 C 0 1 N N N 13.117 15.116 43.500 -4.176 -2.139 1.331 CA6 LAG 12 LAG OA6 OA6 O 0 1 N N N 13.336 15.635 44.714 -4.253 -3.484 0.855 OA6 LAG 13 LAG CB1 CB1 C 0 1 N N S 13.804 17.719 40.500 -1.289 1.724 0.974 CB1 LAG 14 LAG CB2 CB2 C 0 1 N N R 13.418 17.993 38.995 -0.509 2.608 -0.003 CB2 LAG 15 LAG CB3 CB3 C 0 1 N N R 13.504 16.670 38.148 0.454 1.734 -0.812 CB3 LAG 16 LAG CB4 CB4 C 0 1 N N S 14.938 16.111 38.257 1.375 0.980 0.152 CB4 LAG 17 LAG CB5 CB5 C 0 1 N N R 15.190 15.788 39.829 0.522 0.159 1.123 CB5 LAG 18 LAG CB6 CB6 C 0 1 N N N 16.584 15.195 40.070 1.433 -0.550 2.128 CB6 LAG 19 LAG OB2 OB2 O 0 1 N N N 12.083 18.497 38.915 -1.421 3.260 -0.889 OB2 LAG 20 LAG OB3 OB3 O 0 1 N N N 13.177 16.971 36.775 1.239 2.560 -1.675 OB3 LAG 21 LAG OB4 OB4 O 0 1 N N N 15.037 14.932 37.488 2.230 0.107 -0.589 OB4 LAG 22 LAG OB5 OB5 O 0 1 N N N 15.089 17.030 40.595 -0.372 1.028 1.821 OB5 LAG 23 LAG OB6 OB6 O 0 1 N N N 17.568 15.973 39.449 0.645 -1.389 2.975 OB6 LAG 24 LAG CD1 CD1 C 0 1 N N R 16.226 14.902 36.664 3.409 0.738 -1.094 CD1 LAG 25 LAG CD2 CD2 C 0 1 N N R 15.869 14.908 35.135 4.086 -0.185 -2.110 CD2 LAG 26 LAG CD3 CD3 C 0 1 N N S 15.067 13.600 34.800 4.515 -1.477 -1.409 CD3 LAG 27 LAG CD4 CD4 C 0 1 N N S 15.955 12.395 35.134 5.437 -1.128 -0.237 CD4 LAG 28 LAG CD5 CD5 C 0 1 N N R 16.322 12.430 36.684 4.707 -0.169 0.707 CD5 LAG 29 LAG CD6 CD6 C 0 1 N N N 17.228 11.221 37.050 5.643 0.233 1.849 CD6 LAG 30 LAG OD2 OD2 O 0 1 N N N 15.089 16.063 34.856 3.168 -0.494 -3.161 OD2 LAG 31 LAG OD3 OD3 O 0 1 N N N 14.748 13.567 33.425 5.213 -2.314 -2.333 OD3 LAG 32 LAG OD4 OD4 O 0 1 N N N 15.256 11.203 34.846 5.785 -2.320 0.469 OD4 LAG 33 LAG OD5 OD5 O 0 1 N N N 17.023 13.696 36.976 4.309 0.998 -0.015 OD5 LAG 34 LAG OD6 OD6 O 0 1 N N N 18.581 11.427 36.560 4.928 1.034 2.792 OD6 LAG 35 LAG HA7 HA7 H 0 1 N N N 8.201 16.435 46.161 -6.842 -2.174 -2.763 HA7 LAG 36 LAG HA2 HA2 H 0 1 N N N 12.433 18.509 44.734 -5.845 1.460 -0.326 HA2 LAG 37 LAG H8 H8 H 0 1 N N N 11.237 20.337 44.286 -4.214 2.006 -1.992 H8 LAG 38 LAG HA3 HA3 H 0 1 N N N 10.950 18.510 42.006 -4.190 1.785 1.550 HA3 LAG 39 LAG H7 H7 H 0 1 N N N 12.828 19.538 41.499 -6.162 0.481 1.897 H7 LAG 40 LAG HA4 HA4 H 0 1 N N N 13.566 17.345 42.810 -2.618 -0.047 2.054 HA4 LAG 41 LAG H1 H1 H 0 1 N N N 11.478 15.499 41.904 -2.274 -1.853 0.354 H1 LAG 42 LAG HA5 HA5 H 0 1 N N N 10.112 15.607 43.508 -3.461 -1.652 -1.662 HA5 LAG 43 LAG HA61 1HA6 H 0 0 N N N 12.905 14.021 43.536 -3.799 -2.136 2.353 HA61 LAG 44 LAG HA62 2HA6 H 0 0 N N N 14.043 15.074 42.881 -5.168 -1.687 1.308 HA62 LAG 45 LAG HA6 HA6 H 0 1 N N N 14.031 15.144 45.135 -4.837 -4.052 1.375 HA6 LAG 46 LAG HB1 HB1 H 0 1 N N N 13.969 18.644 41.100 -1.946 2.346 1.582 HB1 LAG 47 LAG HB2 HB2 H 0 1 N N N 14.136 18.742 38.588 0.057 3.354 0.553 HB2 LAG 48 LAG HB3 HB3 H 0 1 N N N 12.784 15.907 38.527 -0.114 1.019 -1.408 HB3 LAG 49 LAG HB4 HB4 H 0 1 N N N 15.696 16.835 37.877 1.979 1.694 0.712 HB4 LAG 50 LAG HB5 HB5 H 0 1 N N N 14.422 15.046 40.150 -0.051 -0.582 0.566 HB5 LAG 51 LAG HB61 1HB6 H 0 0 N N N 16.791 15.056 41.156 2.162 -1.157 1.592 HB61 LAG 52 LAG HB62 2HB6 H 0 0 N N N 16.639 14.127 39.751 1.953 0.192 2.733 HB62 LAG 53 LAG H6 H6 H 0 1 N N N 11.850 18.662 38.008 -2.065 3.828 -0.443 H6 LAG 54 LAG H5 H5 H 0 1 N N N 13.228 16.172 36.263 0.719 3.072 -2.309 H5 LAG 55 LAG HB6 HB6 H 0 1 N N N 18.431 15.605 39.598 1.158 -1.870 3.638 HB6 LAG 56 LAG HD1 HD1 H 0 1 N N N 16.818 15.819 36.888 3.139 1.676 -1.577 HD1 LAG 57 LAG HD2 HD2 H 0 1 N N N 16.791 14.934 34.509 4.963 0.312 -2.526 HD2 LAG 58 LAG HD3 HD3 H 0 1 N N N 14.123 13.574 35.393 3.634 -2.000 -1.036 HD3 LAG 59 LAG HD4 HD4 H 0 1 N N N 16.888 12.435 34.524 6.341 -0.650 -0.615 HD4 LAG 60 LAG HD5 HD5 H 0 1 N N N 15.389 12.364 37.292 3.826 -0.662 1.116 HD5 LAG 61 LAG HD61 1HD6 H 0 0 N N N 17.212 11.009 38.144 6.018 -0.663 2.344 HD61 LAG 62 LAG HD62 2HD6 H 0 0 N N N 16.799 10.258 36.687 6.481 0.804 1.449 HD62 LAG 63 LAG H4 H4 H 0 1 N N N 14.873 16.066 33.930 2.850 0.280 -3.646 H4 LAG 64 LAG H3 H3 H 0 1 N N N 14.262 12.775 33.222 4.690 -2.569 -3.106 H3 LAG 65 LAG H2 H2 H 0 1 N N N 15.806 10.456 35.052 6.247 -2.976 -0.071 H2 LAG 66 LAG HD6 HD6 H 0 1 N N N 19.134 10.688 36.783 5.460 1.325 3.545 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 1.03 "InChI=1S/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" LAG InChIKey InChI 1.03 AHRWQUNEPBVNOT-IVJVVCOPSA-N LAG SMILES_CANONICAL CACTVS 3.385 "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 3.385 "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" 1.7.5 "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" 1.7.5 "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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LAG "Create component" 2004-08-05 RCSB LAG "Modify descriptor" 2011-06-04 RCSB LAG "Modify descriptor" 2012-01-05 RCSB LAG "Modify coordinates" 2012-01-05 RCSB LAG "Modify synonyms" 2020-06-05 PDBE LAG "Modify linking type" 2020-07-23 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LAG _pdbx_chem_comp_synonyms.name "MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##