data_PRDCC_900019
# 
_chem_comp.id                                    PRD_900019 
_chem_comp.name                                  "2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALPHA-D-GLUCOPYRANOSE" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C14 H25 N O11" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        383.348 
_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_900019 C1   C1  C 0 1 N N S 15.450 25.476 -15.761 -3.401 1.088  -0.236 NDG 1 C1   polymer 1 1 1  ? ? ? 
PRD_900019 C2   C2  C 0 1 N N R 16.222 24.754 -16.902 -2.821 -0.306 0.017  NDG 1 C2   polymer 1 1 2  ? ? ? 
PRD_900019 C3   C5  C 0 1 N N R 16.070 25.523 -18.148 -1.495 -0.170 0.771  NDG 1 C3   polymer 1 1 3  ? ? ? 
PRD_900019 C4   C6  C 0 1 N N S 14.646 25.575 -18.487 -0.546 0.715  -0.043 NDG 1 C4   polymer 1 1 4  ? ? ? 
PRD_900019 C5   C7  C 0 1 N N R 13.893 26.328 -17.350 -1.213 2.070  -0.293 NDG 1 C5   polymer 1 1 5  ? ? ? 
PRD_900019 C6   C8  C 0 1 N N N 12.377 26.420 -17.598 -0.296 2.939  -1.157 NDG 1 C6   polymer 1 1 6  ? ? ? 
PRD_900019 C7   C3  C 0 1 N N N 18.040 23.597 -15.859 -4.767 -1.758 0.220  NDG 1 C7   polymer 1 1 7  ? ? ? 
PRD_900019 C8   C4  C 0 1 N N N 19.534 23.680 -15.527 -5.736 -2.564 1.046  NDG 1 C8   polymer 1 1 8  ? ? ? 
PRD_900019 O5   O6  O 0 1 N N N 14.051 25.600 -16.158 -2.456 1.870  -0.970 NDG 1 O    polymer 1 1 9  ? ? ? 
PRD_900019 O3   O3  O 0 1 N N N 16.838 24.805 -19.195 -0.910 -1.462 0.947  NDG 1 O3   polymer 1 1 10 ? ? ? 
PRD_900019 O4   O4  O 0 1 N N N 14.487 26.332 -19.716 0.669  0.909  0.685  NDG 1 O4   polymer 1 1 11 ? ? ? 
PRD_900019 O6   O5  O 0 1 N N N 11.863 25.081 -17.672 -0.862 4.245  -1.288 NDG 1 O6   polymer 1 1 12 ? ? ? 
PRD_900019 O7   O2  O 0 1 N N N 17.353 22.619 -15.526 -4.891 -1.711 -0.986 NDG 1 O7   polymer 1 1 13 ? ? ? 
PRD_900019 N    N1  N 0 1 N N N 17.612 24.648 -16.502 -3.763 -1.089 0.820  NDG 1 N2   polymer 1 1 14 ? ? ? 
PRD_900019 O1   O1  O 0 1 N N N 15.962 26.760 -15.496 -3.675 1.724  1.014  NDG 1 O1L  polymer 1 1 15 ? ? ? 
PRD_900019 C10  C14 C 0 1 N N S 13.568 25.756 -20.701 1.841  0.498  -0.022 GAL 2 C1   polymer 1 1 16 ? ? ? 
PRD_900019 C12  C9  C 0 1 N N R 13.378 26.698 -21.824 3.083  0.855  0.799  GAL 2 C2   polymer 1 1 17 ? ? ? 
PRD_900019 C13  C10 C 0 1 N N S 12.505 26.044 -22.937 4.332  0.359  0.064  GAL 2 C3   polymer 1 1 18 ? ? ? 
PRD_900019 C14  C11 C 0 1 N N R 13.110 24.756 -23.355 4.206  -1.149 -0.174 GAL 2 C4   polymer 1 1 19 ? ? ? 
PRD_900019 C15  C12 C 0 1 N N R 13.218 23.825 -22.183 2.920  -1.429 -0.957 GAL 2 C5   polymer 1 1 20 ? ? ? 
PRD_900019 C16  C13 C 0 1 N N N 13.813 22.489 -22.393 2.756  -2.938 -1.146 GAL 2 C6   polymer 1 1 21 ? ? ? 
PRD_900019 O12  O7  O 0 1 N N N 12.817 27.947 -21.400 3.157  2.273  0.962  GAL 2 O2   polymer 1 1 22 ? ? ? 
PRD_900019 O13  O8  O 0 1 N N N 12.470 27.004 -23.979 5.491  0.623  0.857  GAL 2 O3   polymer 1 1 23 ? ? ? 
PRD_900019 O40  O11 O 0 1 N N N 14.374 24.959 -24.032 4.156  -1.828 1.083  GAL 2 O4   polymer 1 1 24 ? ? ? 
PRD_900019 O15  O10 O 0 1 N N N 14.110 24.542 -21.142 1.801  -0.914 -0.232 GAL 2 O5   polymer 1 1 25 ? ? ? 
PRD_900019 O16  O9  O 0 1 N N N 13.907 21.659 -21.239 1.621  -3.194 -1.975 GAL 2 O6   polymer 1 1 26 ? ? ? 
PRD_900019 H1   H1  H 0 1 N N N 15.516 24.852 -14.858 -4.323 1.000  -0.810 NDG 1 H1   polymer 1 1 27 ? ? ? 
PRD_900019 H2   H3  H 0 1 N N N 15.792 23.750 -17.033 -2.649 -0.807 -0.936 NDG 1 H2   polymer 1 1 28 ? ? ? 
PRD_900019 H3   H8  H 0 1 N N N 16.469 26.540 -18.018 -1.674 0.286  1.745  NDG 1 H3   polymer 1 1 29 ? ? ? 
PRD_900019 H4   H10 H 0 1 N N N 14.232 24.561 -18.593 -0.327 0.235  -0.996 NDG 1 H4   polymer 1 1 30 ? ? ? 
PRD_900019 H5   H11 H 0 1 N N N 14.308 27.342 -17.255 -1.394 2.568  0.659  NDG 1 H5   polymer 1 1 31 ? ? ? 
PRD_900019 H6C1 H12 H 0 0 N N N 11.894 26.961 -16.771 0.684  3.013  -0.685 NDG 1 H6C1 polymer 1 1 32 ? ? ? 
PRD_900019 H6C2 H13 H 0 0 N N N 12.184 26.948 -18.543 -0.192 2.488  -2.143 NDG 1 H6C2 polymer 1 1 33 ? ? ? 
PRD_900019 H8C1 H6  H 0 0 N N N 20.113 23.760 -16.459 -6.102 -3.405 0.458  NDG 1 H8C1 polymer 1 1 34 ? ? ? 
PRD_900019 H8C2 H7  H 0 0 N N N 19.722 24.565 -14.901 -5.231 -2.936 1.938  NDG 1 H8C2 polymer 1 1 35 ? ? ? 
PRD_900019 H8C3 H5  H 0 0 N N N 19.840 22.775 -14.982 -6.575 -1.933 1.340  NDG 1 H8C3 polymer 1 1 36 ? ? ? 
PRD_900019 HB   H9  H 0 1 N N N 16.764 25.272 -20.019 -1.461 -2.078 1.449  NDG 1 HB   polymer 1 1 37 ? ? ? 
PRD_900019 H6   H14 H 0 1 N N N 10.926 25.109 -17.825 -0.332 4.851  -1.824 NDG 1 H6   polymer 1 1 38 ? ? ? 
PRD_900019 H    H4  H 0 1 N N N 18.248 25.388 -16.721 -3.663 -1.127 1.784  NDG 1 HA   polymer 1 1 39 ? ? ? 
PRD_900019 HA   H2  H 0 1 N N N 15.462 27.162 -14.795 -4.046 2.613  0.930  NDG 1 H1L  polymer 1 1 40 ? ? ? 
PRD_900019 H10  H23 H 0 1 N N N 12.595 25.578 -20.220 1.883  1.008  -0.984 GAL 2 H1   polymer 1 1 41 ? ? ? 
PRD_900019 H12  H15 H 0 1 N N N 14.365 26.895 -22.268 3.023  0.378  1.777  GAL 2 H2   polymer 1 1 42 ? ? ? 
PRD_900019 H13  H17 H 0 1 N N N 11.496 25.868 -22.537 4.419  0.873  -0.894 GAL 2 H3   polymer 1 1 43 ? ? ? 
PRD_900019 H14  H19 H 0 1 N N N 12.419 24.290 -24.073 5.065  -1.501 -0.744 GAL 2 H4   polymer 1 1 44 ? ? ? 
PRD_900019 H15  H20 H 0 1 N N N 12.217 23.702 -21.743 2.976  -0.944 -1.932 GAL 2 H5   polymer 1 1 45 ? ? ? 
PRD_900019 H161 H21 H 0 0 N N N 13.200 21.961 -23.138 3.650  -3.345 -1.618 GAL 2 H61  polymer 1 1 46 ? ? ? 
PRD_900019 H162 H22 H 0 0 N N N 14.829 22.632 -22.789 2.611  -3.412 -0.175 GAL 2 H62  polymer 1 1 47 ? ? ? 
PRD_900019 HD   H16 H 0 1 N N N 13.364 28.327 -20.723 2.397  2.656  1.421  GAL 2 HO2  polymer 1 1 48 ? ? ? 
PRD_900019 HC   H18 H 0 1 N N N 11.949 26.670 -24.700 5.629  1.559  1.053  GAL 2 HO3  polymer 1 1 49 ? ? ? 
PRD_900019 H40  H25 H 0 1 N N N 14.736 24.118 -24.287 4.938  -1.691 1.635  GAL 2 HO4  polymer 1 1 50 ? ? ? 
PRD_900019 H16  H24 H 0 1 N N N 14.300 20.828 -21.477 1.456  -4.132 -2.138 GAL 2 HO6  polymer 1 1 51 ? ? ? 
# 
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_900019 C1  C2   SING N N 1  
PRD_900019 C1  O5   SING N N 2  
PRD_900019 C1  O1   SING N N 3  
PRD_900019 C2  C3   SING N N 4  
PRD_900019 C2  N    SING N N 5  
PRD_900019 N   C7   SING N N 6  
PRD_900019 C7  O7   DOUB N N 7  
PRD_900019 C7  C8   SING N N 8  
PRD_900019 C3  C4   SING N N 9  
PRD_900019 C3  O3   SING N N 10 
PRD_900019 C4  O4   SING N N 11 
PRD_900019 C4  C5   SING N N 12 
PRD_900019 O4  C10  SING N N 13 
PRD_900019 C5  C6   SING N N 14 
PRD_900019 C5  O5   SING N N 15 
PRD_900019 C6  O6   SING N N 16 
PRD_900019 C12 C13  SING N N 17 
PRD_900019 C12 C10  SING N N 18 
PRD_900019 C12 O12  SING N N 19 
PRD_900019 C13 C14  SING N N 20 
PRD_900019 C13 O13  SING N N 21 
PRD_900019 C14 O40  SING N N 22 
PRD_900019 C14 C15  SING N N 23 
PRD_900019 C15 C16  SING N N 24 
PRD_900019 C15 O15  SING N N 25 
PRD_900019 C16 O16  SING N N 26 
PRD_900019 C10 O15  SING N N 27 
PRD_900019 C1  H1   SING N N 28 
PRD_900019 O1  HA   SING N N 29 
PRD_900019 C2  H2   SING N N 30 
PRD_900019 N   H    SING N N 31 
PRD_900019 C8  H8C3 SING N N 32 
PRD_900019 C8  H8C1 SING N N 33 
PRD_900019 C8  H8C2 SING N N 34 
PRD_900019 C3  H3   SING N N 35 
PRD_900019 O3  HB   SING N N 36 
PRD_900019 C4  H4   SING N N 37 
PRD_900019 C5  H5   SING N N 38 
PRD_900019 C6  H6C1 SING N N 39 
PRD_900019 C6  H6C2 SING N N 40 
PRD_900019 O6  H6   SING N N 41 
PRD_900019 C12 H12  SING N N 42 
PRD_900019 O12 HD   SING N N 43 
PRD_900019 C13 H13  SING N N 44 
PRD_900019 O13 HC   SING N N 45 
PRD_900019 C14 H14  SING N N 46 
PRD_900019 C15 H15  SING N N 47 
PRD_900019 C16 H161 SING N N 48 
PRD_900019 C16 H162 SING N N 49 
PRD_900019 C10 H10  SING N N 50 
PRD_900019 O16 H16  SING N N 51 
PRD_900019 O40 H40  SING N N 52 
# 
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_900019 SMILES           ACDLabs              10.04 "O=C(NC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C"                                                                                                                                     
PRD_900019 SMILES_CANONICAL CACTVS               3.341 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O"                                                                                         
PRD_900019 SMILES           CACTVS               3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O"                                                                                                       
PRD_900019 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O"                                                                                       
PRD_900019 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O"                                                                                                                                   
PRD_900019 InChI            InChI                1.03  
;InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2
 ,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1
;
PRD_900019 InChIKey         InChI                1.03  KFEUJDWYNGMDBV-RCBHQUQDSA-N                                                                                                                                                         
# 
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_900019 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose"                                                                      
PRD_900019 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
 -oxan-3-yl]ethanamide
;
# 
