data_A1AR1
# 
_chem_comp.id                                    A1AR1 
_chem_comp.name                                  "5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 N2 O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-15 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        642.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR1 
_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        9BTB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AR1 C21  C1  C 0 1 N N R N N N 249.940 194.140 165.910 -3.497 0.784  2.039  C21  A1AR1 1  
A1AR1 C6   C2  C 0 1 N N R N N N 243.528 191.837 168.938 2.811  0.807  -0.011 C6   A1AR1 2  
A1AR1 C7   C3  C 0 1 N N R N N N 243.537 190.625 167.984 4.038  -0.100 -0.125 C7   A1AR1 3  
A1AR1 C8   C4  C 0 1 N N R N N N 244.554 190.897 166.835 3.716  -1.472 0.472  C8   A1AR1 4  
A1AR1 C11  C5  C 0 1 N N N N N N 239.209 190.297 169.581 6.098  4.409  -0.061 C11  A1AR1 5  
A1AR1 C10  C6  C 0 1 N N N N N N 240.697 190.256 169.801 4.953  3.705  -0.743 C10  A1AR1 6  
A1AR1 C9   C7  C 0 1 N N N N N N 244.568 189.772 165.776 4.943  -2.378 0.358  C9   A1AR1 7  
A1AR1 C5   C8  C 0 1 N N R N N N 242.681 191.732 170.219 3.090  2.135  -0.720 C5   A1AR1 8  
A1AR1 C4   C9  C 0 1 N N S N N N 242.806 193.107 170.926 1.836  3.013  -0.654 C4   A1AR1 9  
A1AR1 C3   C10 C 0 1 N N N N N N 244.273 193.494 171.179 0.661  2.255  -1.280 C3   A1AR1 10 
A1AR1 C2   C11 C 0 1 N N S N N N 245.125 193.401 169.887 0.476  0.923  -0.549 C2   A1AR1 11 
A1AR1 O6   O1  O 0 1 N N N N N N 244.885 192.084 169.353 1.688  0.168  -0.623 O6   A1AR1 12 
A1AR1 C1   C12 C 0 1 N N N N N N 244.853 194.568 168.831 0.134  1.185  0.895  C1   A1AR1 13 
A1AR1 C12  C13 C 0 1 N N N N N N 248.769 193.426 165.066 -3.325 2.116  1.356  C12  A1AR1 14 
A1AR1 C31  C14 C 0 1 N N N N N N 250.267 195.586 165.456 -4.982 0.413  2.070  C31  A1AR1 15 
A1AR1 C41  C15 C 0 1 N N S N N N 249.112 196.561 165.763 -5.494 0.269  0.633  C41  A1AR1 16 
A1AR1 C51  C16 C 0 1 N N R N N N 248.670 196.486 167.253 -4.648 -0.780 -0.096 C51  A1AR1 17 
A1AR1 C61  C17 C 0 1 N N R N N N 248.438 195.001 167.621 -3.176 -0.363 -0.043 C61  A1AR1 18 
A1AR1 C71  C18 C 0 1 N N S N N N 248.081 194.759 169.104 -2.318 -1.436 -0.716 C71  A1AR1 19 
A1AR1 C81  C19 C 0 1 N N R N N N 247.470 193.347 169.266 -0.838 -1.082 -0.554 C81  A1AR1 20 
A1AR1 C91  C20 C 0 1 N N N N N N 248.451 192.217 169.602 0.020  -2.154 -1.228 C91  A1AR1 21 
A1AR1 CA9  C21 C 0 1 N N N N N N 243.119 188.876 164.094 5.576  -4.637 0.780  CA9  A1AR1 22 
A1AR1 CM9  C22 C 0 1 N N N N N N 241.680 188.787 163.684 5.296  -6.045 1.239  CM9  A1AR1 23 
A1AR1 N5   N1  N 0 1 N N N N N N 241.276 191.475 169.921 4.203  2.819  -0.058 N5   A1AR1 24 
A1AR1 N51  N2  N 0 1 N N N N N N 247.424 197.254 167.498 -5.081 -0.873 -1.492 N51  A1AR1 25 
A1AR1 O10  O2  O 0 1 N N N N N N 241.336 189.223 169.848 4.706  3.935  -1.907 O10  A1AR1 26 
A1AR1 O1A  O3  O 0 1 N N N N N N 244.589 195.669 169.271 0.939  1.951  1.648  O1A  A1AR1 27 
A1AR1 O1B  O4  O 0 1 N N N N N N 244.755 194.306 167.635 -0.865 0.705  1.376  O1B  A1AR1 28 
A1AR1 O3   O5  O 0 1 N N N N N N 251.149 193.380 165.865 -2.998 0.865  3.376  O3   A1AR1 29 
A1AR1 O4   O6  O 0 1 N N N N N N 242.074 193.137 172.141 2.063  4.225  -1.376 O4   A1AR1 30 
A1AR1 O41  O7  O 0 1 N N N N N N 249.518 197.882 165.417 -6.860 -0.148 0.652  O41  A1AR1 31 
A1AR1 O61  O8  O 0 1 N N N N N N 249.622 194.234 167.310 -2.772 -0.217 1.320  O61  A1AR1 32 
A1AR1 O7   O9  O 0 1 N N N N N N 243.864 189.430 168.691 4.392  -0.251 -1.501 O7   A1AR1 33 
A1AR1 O71  O10 O 0 1 N N N N N N 249.196 194.939 169.982 -2.574 -2.703 -0.107 O71  A1AR1 34 
A1AR1 O8   O11 O 0 1 N N N N N N 244.280 192.160 166.204 3.361  -1.320 1.848  O8   A1AR1 35 
A1AR1 O81  O12 O 0 1 N N N N N N 246.498 193.387 170.325 -0.582 0.185  -1.164 O81  A1AR1 36 
A1AR1 O9   O13 O 0 1 N N N N N N 243.262 189.651 165.188 4.602  -3.714 0.816  O9   A1AR1 37 
A1AR1 O91  O14 O 0 1 N N N N N N 247.694 191.020 169.750 -0.384 -2.302 -2.590 O91  A1AR1 38 
A1AR1 OA9  O15 O 0 1 N N N N N N 244.032 188.323 163.513 6.676  -4.339 0.380  OA9  A1AR1 39 
A1AR1 C101 C23 C 0 0 N N N N N N 247.286 198.457 168.126 -6.118 -1.667 -1.825 C101 A1AR1 40 
A1AR1 C111 C24 C 0 0 N N N N N N 248.508 199.342 168.257 -6.562 -1.763 -3.262 C111 A1AR1 41 
A1AR1 O101 O16 O 0 0 N N N N N N 246.195 198.798 168.542 -6.693 -2.304 -0.968 O101 A1AR1 42 
A1AR1 O1A1 O17 O 0 0 N N N N N N 248.065 192.601 165.630 -3.816 2.306  0.121  O1A1 A1AR1 43 
A1AR1 O1B1 O18 O 0 0 N N N N N N 248.488 193.869 163.963 -2.745 3.014  1.920  O1B1 A1AR1 44 
A1AR1 H1   H1  H 0 1 N N N N N N 243.166 192.706 168.369 2.594  0.994  1.041  H1   A1AR1 45 
A1AR1 H2   H2  H 0 1 N N N N N N 242.536 190.531 167.538 4.871  0.346  0.418  H2   A1AR1 46 
A1AR1 H3   H3  H 0 1 N N N N N N 245.556 190.937 167.287 2.882  -1.918 -0.071 H3   A1AR1 47 
A1AR1 H4   H4  H 0 1 N N N N N N 238.825 189.272 169.476 5.740  5.335  0.387  H4   A1AR1 48 
A1AR1 H5   H5  H 0 1 N N N N N N 238.725 190.783 170.441 6.510  3.764  0.716  H5   A1AR1 49 
A1AR1 H6   H6  H 0 1 N N N N N N 238.989 190.866 168.666 6.873  4.635  -0.794 H6   A1AR1 50 
A1AR1 H7   H7  H 0 1 N N N N N N 244.844 188.821 166.255 5.266  -2.422 -0.682 H7   A1AR1 51 
A1AR1 H8   H8  H 0 1 N N N N N N 245.302 190.015 164.993 5.749  -1.978 0.973  H8   A1AR1 52 
A1AR1 H9   H9  H 0 1 N N N N N N 243.092 190.946 170.870 3.346  1.944  -1.762 H9   A1AR1 53 
A1AR1 H10  H10 H 0 1 N N N N N N 242.385 193.859 170.243 1.608  3.244  0.387  H10  A1AR1 54 
A1AR1 H11  H11 H 0 1 N N N N N N 244.695 192.814 171.934 -0.247 2.851  -1.187 H11  A1AR1 55 
A1AR1 H12  H12 H 0 1 N N N N N N 244.309 194.527 171.555 0.868  2.068  -2.333 H12  A1AR1 56 
A1AR1 H13  H13 H 0 1 N N N N N N 250.453 195.585 164.372 -5.111 -0.531 2.599  H13  A1AR1 57 
A1AR1 H14  H14 H 0 1 N N N N N N 251.170 195.928 165.982 -5.542 1.197  2.579  H14  A1AR1 58 
A1AR1 H15  H15 H 0 1 N N N N N N 248.251 196.270 165.144 -5.411 1.226  0.119  H15  A1AR1 59 
A1AR1 H16  H16 H 0 1 N N N N N N 249.480 196.885 167.882 -4.771 -1.748 0.389  H16  A1AR1 60 
A1AR1 H17  H17 H 0 1 N N N N N N 247.601 194.632 167.010 -3.047 0.585  -0.564 H17  A1AR1 61 
A1AR1 H18  H18 H 0 1 N N N N N N 247.300 195.485 169.374 -2.565 -1.486 -1.777 H18  A1AR1 62 
A1AR1 H19  H19 H 0 1 N N N N N N 246.966 193.089 168.323 -0.591 -1.031 0.506  H19  A1AR1 63 
A1AR1 H20  H20 H 0 1 N N N N N N 249.182 192.100 168.788 1.068  -1.857 -1.190 H20  A1AR1 64 
A1AR1 H21  H21 H 0 1 N N N N N N 248.979 192.445 170.540 -0.108 -3.103 -0.706 H21  A1AR1 65 
A1AR1 H22  H22 H 0 1 N N N N N N 241.591 188.152 162.790 4.258  -6.122 1.563  H22  A1AR1 66 
A1AR1 H23  H23 H 0 1 N N N N N N 241.092 188.350 164.504 5.473  -6.737 0.417  H23  A1AR1 67 
A1AR1 H24  H24 H 0 1 N N N N N N 241.301 189.794 163.457 5.955  -6.293 2.071  H24  A1AR1 68 
A1AR1 H25  H25 H 0 1 N N N N N N 240.686 192.272 169.794 4.400  2.634  0.874  H25  A1AR1 69 
A1AR1 H26  H26 H 0 1 N N N N N N 246.580 196.837 167.160 -4.621 -0.363 -2.178 H26  A1AR1 70 
A1AR1 H27  H27 H 0 1 N N N N N N 244.315 196.237 168.561 0.678  2.090  2.568  H27  A1AR1 71 
A1AR1 H28  H28 H 0 1 N N N N N N 251.821 193.823 166.370 -2.061 1.096  3.432  H28  A1AR1 72 
A1AR1 H29  H29 H 0 1 N N N N N N 242.171 193.990 172.548 1.309  4.830  -1.376 H29  A1AR1 73 
A1AR1 H30  H30 H 0 1 N N N N N N 248.812 198.490 165.603 -7.453 0.467  1.105  H30  A1AR1 74 
A1AR1 H31  H31 H 0 1 N N N N N N 243.111 189.143 169.194 3.696  -0.643 -2.046 H31  A1AR1 75 
A1AR1 H32  H32 H 0 1 N N N N N N 248.923 194.779 170.878 -2.375 -2.731 0.839  H32  A1AR1 76 
A1AR1 H33  H33 H 0 1 N N N N N N 244.485 192.866 166.805 4.057  -0.928 2.393  H33  A1AR1 77 
A1AR1 H34  H34 H 0 1 N N N N N N 248.277 190.300 169.959 0.118  -2.967 -3.080 H34  A1AR1 78 
A1AR1 H35  H35 H 0 1 N N N N N N 248.231 200.278 168.763 -6.022 -2.570 -3.756 H35  A1AR1 79 
A1AR1 H36  H36 H 0 1 N N N N N N 249.277 198.821 168.846 -7.633 -1.967 -3.298 H36  A1AR1 80 
A1AR1 H37  H37 H 0 1 N N N N N N 248.905 199.570 167.257 -6.355 -0.821 -3.770 H37  A1AR1 81 
A1AR1 H38  H38 H 0 1 N N N N N N 247.318 192.393 165.081 -3.681 3.177  -0.276 H38  A1AR1 82 
# 
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 
A1AR1 OA9  CA9  DOUB N N 1  
A1AR1 CM9  CA9  SING N N 2  
A1AR1 O1B1 C12  DOUB N N 3  
A1AR1 CA9  O9   SING N N 4  
A1AR1 C12  O1A1 SING N N 5  
A1AR1 C12  C21  SING N N 6  
A1AR1 O9   C9   SING N N 7  
A1AR1 O41  C41  SING N N 8  
A1AR1 C31  C41  SING N N 9  
A1AR1 C31  C21  SING N N 10 
A1AR1 C41  C51  SING N N 11 
A1AR1 C9   C8   SING N N 12 
A1AR1 O3   C21  SING N N 13 
A1AR1 C21  O61  SING N N 14 
A1AR1 O8   C8   SING N N 15 
A1AR1 C8   C7   SING N N 16 
A1AR1 C51  N51  SING N N 17 
A1AR1 C51  C61  SING N N 18 
A1AR1 O61  C61  SING N N 19 
A1AR1 N51  C101 SING N N 20 
A1AR1 C61  C71  SING N N 21 
A1AR1 O1B  C1   DOUB N N 22 
A1AR1 C7   O7   SING N N 23 
A1AR1 C7   C6   SING N N 24 
A1AR1 C101 C111 SING N N 25 
A1AR1 C101 O101 DOUB N N 26 
A1AR1 C1   O1A  SING N N 27 
A1AR1 C1   C2   SING N N 28 
A1AR1 C6   O6   SING N N 29 
A1AR1 C6   C5   SING N N 30 
A1AR1 C71  C81  SING N N 31 
A1AR1 C71  O71  SING N N 32 
A1AR1 C81  C91  SING N N 33 
A1AR1 C81  O81  SING N N 34 
A1AR1 O6   C2   SING N N 35 
A1AR1 C11  C10  SING N N 36 
A1AR1 C91  O91  SING N N 37 
A1AR1 C10  O10  DOUB N N 38 
A1AR1 C10  N5   SING N N 39 
A1AR1 C2   O81  SING N N 40 
A1AR1 C2   C3   SING N N 41 
A1AR1 N5   C5   SING N N 42 
A1AR1 C5   C4   SING N N 43 
A1AR1 C4   C3   SING N N 44 
A1AR1 C4   O4   SING N N 45 
A1AR1 C6   H1   SING N N 46 
A1AR1 C7   H2   SING N N 47 
A1AR1 C8   H3   SING N N 48 
A1AR1 C11  H4   SING N N 49 
A1AR1 C11  H5   SING N N 50 
A1AR1 C11  H6   SING N N 51 
A1AR1 C9   H7   SING N N 52 
A1AR1 C9   H8   SING N N 53 
A1AR1 C5   H9   SING N N 54 
A1AR1 C4   H10  SING N N 55 
A1AR1 C3   H11  SING N N 56 
A1AR1 C3   H12  SING N N 57 
A1AR1 C31  H13  SING N N 58 
A1AR1 C31  H14  SING N N 59 
A1AR1 C41  H15  SING N N 60 
A1AR1 C51  H16  SING N N 61 
A1AR1 C61  H17  SING N N 62 
A1AR1 C71  H18  SING N N 63 
A1AR1 C81  H19  SING N N 64 
A1AR1 C91  H20  SING N N 65 
A1AR1 C91  H21  SING N N 66 
A1AR1 CM9  H22  SING N N 67 
A1AR1 CM9  H23  SING N N 68 
A1AR1 CM9  H24  SING N N 69 
A1AR1 N5   H25  SING N N 70 
A1AR1 N51  H26  SING N N 71 
A1AR1 O1A  H27  SING N N 72 
A1AR1 O3   H28  SING N N 73 
A1AR1 O4   H29  SING N N 74 
A1AR1 O41  H30  SING N N 75 
A1AR1 O7   H31  SING N N 76 
A1AR1 O71  H32  SING N N 77 
A1AR1 O8   H33  SING N N 78 
A1AR1 O91  H34  SING N N 79 
A1AR1 C111 H35  SING N N 80 
A1AR1 C111 H36  SING N N 81 
A1AR1 C111 H37  SING N N 82 
A1AR1 O1A1 H38  SING N N 83 
# 
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 
A1AR1 SMILES           ACDLabs              12.01 "CC(=O)NC1C(O)CC(O)(OC1C(O)C(CO)OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)COC(C)=O)C(=O)O)C(=O)O"                                                                                                                                                                                              
A1AR1 InChI            InChI                1.06  "InChI=1S/C24H38N2O18/c1-8(28)25-15-11(31)4-23(40,21(36)37)43-20(15)18(35)14(6-27)42-24(22(38)39)5-12(32)16(26-9(2)29)19(44-24)17(34)13(33)7-41-10(3)30/h11-20,27,31-35,40H,4-7H2,1-3H3,(H,25,28)(H,26,29)(H,36,37)(H,38,39)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,23+,24+/m0/s1" 
A1AR1 InChIKey         InChI                1.06  QVOOKWBBWNXZSQ-AWPLQUQCSA-N                                                                                                                                                                                                                                                          
A1AR1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)C(O)=O"                                                                                                                                         
A1AR1 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](CO)O[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)COC(C)=O)C(O)=O)C(O)=O"                                                                                                                                                            
A1AR1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O"                                                                                                                                       
A1AR1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=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 
A1AR1 "SYSTEMATIC NAME" ACDLabs              12.01 "5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid"                                                                                        
A1AR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{R})-2-[(2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2-carboxy-4-oxidanyl-oxan-2-yl]oxy-1,3-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AR1 "Create component" 2024-05-15 RCSB 
A1AR1 "Initial release"  2025-05-14 RCSB 
# 
