data_84G # _chem_comp.id 84G _chem_comp.name Arbekacin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H44 N6 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-23 _chem_comp.pdbx_modified_date 2021-03-13 _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 552.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84G _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 5U8B _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 84G C1 C1 C 0 1 N N N 36.402 -3.228 18.417 -4.536 3.418 -0.705 C1 84G 1 84G C2 C2 C 0 1 N N S 37.617 -3.352 17.508 -4.646 2.494 0.510 C2 84G 2 84G C3 C3 C 0 1 N N N 37.410 -4.535 16.494 -3.267 2.192 1.037 C3 84G 3 84G C4 C4 C 0 1 N N R 37.485 -5.349 14.195 -1.055 1.199 0.795 C4 84G 4 84G C5 C5 C 0 1 N N N 36.008 -5.718 14.072 -0.128 2.383 0.510 C5 84G 5 84G O1 O1 O 0 1 N N N 37.075 -5.638 16.916 -2.942 2.576 2.141 O1 84G 6 84G O2 O2 O 0 1 N N N 36.313 -9.325 13.159 3.125 0.536 0.856 O2 84G 7 84G O3 O3 O 0 1 N N N 36.373 -10.902 14.903 4.451 0.889 -1.031 O3 84G 8 84G O4 O4 O 0 1 N N N 38.885 -8.894 14.282 1.400 -1.531 -0.001 O4 84G 9 84G O5 O5 O 0 1 N N N 39.725 -6.183 14.085 -1.375 -1.159 0.374 O5 84G 10 84G O O6 O 0 1 N N N 37.833 -2.103 16.874 -5.415 3.137 1.529 O 84G 11 84G C C6 C 0 1 N N N 36.617 -3.825 19.796 -5.924 3.625 -1.315 C 84G 12 84G N N1 N 0 1 N N N 36.211 -2.876 20.875 -5.818 4.511 -2.482 N 84G 13 84G N1 N2 N 0 1 N N N 37.614 -4.290 15.192 -2.395 1.493 0.283 N1 84G 14 84G C15 C7 C 0 1 N N S 38.412 -6.528 14.565 -0.509 -0.053 0.107 C15 84G 15 84G C16 C8 C 0 1 N N S 40.411 -5.161 14.762 -1.980 -1.718 -0.794 C16 84G 16 84G C21 C9 C 0 1 N N R 41.857 -5.083 14.278 -3.173 -2.586 -0.384 C21 84G 17 84G O9 O7 O 0 1 N N N 41.917 -4.739 12.900 -4.103 -1.799 0.362 O9 84G 18 84G C20 C10 C 0 1 N N S 42.568 -6.408 14.550 -2.675 -3.747 0.483 C20 84G 19 84G N5 N3 N 0 1 N N N 43.973 -6.361 14.131 -3.802 -4.628 0.818 N5 84G 20 84G C19 C11 C 0 1 N N S 42.477 -6.688 16.046 -1.621 -4.538 -0.299 C19 84G 21 84G O8 O8 O 0 1 N N N 43.026 -7.965 16.323 -1.097 -5.580 0.527 O8 84G 22 84G C17 C12 C 0 1 N N R 41.012 -6.712 16.469 -0.489 -3.594 -0.712 C17 84G 23 84G C18 C13 C 0 1 N N N 40.841 -6.899 17.963 0.539 -4.364 -1.544 C18 84G 24 84G O7 O9 O 0 1 N N N 40.621 -5.649 18.616 1.701 -3.554 -1.734 O7 84G 25 84G O6 O10 O 0 1 N N N 40.382 -5.460 16.137 -1.024 -2.521 -1.489 O6 84G 26 84G C14 C14 C 0 1 N N S 38.094 -7.812 13.802 0.891 -0.361 0.642 C14 84G 27 84G C7 C15 C 0 1 N N R 36.608 -8.123 13.897 1.817 0.823 0.356 C7 84G 28 84G C6 C16 C 0 1 N N S 35.802 -6.990 13.260 1.272 2.075 1.045 C6 84G 29 84G N2 N4 N 0 1 N N N 34.368 -7.286 13.149 2.161 3.212 0.770 N2 84G 30 84G C8 C17 C 0 1 N N R 36.832 -10.558 13.614 3.987 -0.088 -0.097 C8 84G 31 84G C13 C18 C 0 1 N N R 36.386 -11.596 12.585 5.185 -0.708 0.627 C13 84G 32 84G N4 N5 N 0 1 N N N 36.521 -11.019 11.243 4.708 -1.670 1.630 N4 84G 33 84G C12 C19 C 0 1 N N N 34.978 -12.154 12.751 5.983 0.400 1.320 C12 84G 34 84G C11 C20 C 0 1 N N N 34.570 -12.341 14.200 6.408 1.437 0.276 C11 84G 35 84G C9 C21 C 0 1 N N S 34.958 -11.126 15.000 5.163 1.975 -0.434 C9 84G 36 84G C10 C22 C 0 1 N N N 34.729 -11.296 16.486 5.584 2.967 -1.520 C10 84G 37 84G N3 N6 N 0 1 N N N 34.972 -10.064 17.213 4.388 3.571 -2.122 N3 84G 38 84G H1 H1 H 0 1 N N N 36.161 -2.161 18.533 -4.128 4.380 -0.394 H1 84G 39 84G H2 H2 H 0 1 N N N 35.556 -3.746 17.941 -3.877 2.966 -1.446 H2 84G 40 84G H3 H3 H 0 1 N N N 38.487 -3.601 18.133 -5.135 1.565 0.218 H3 84G 41 84G H4 H4 H 0 1 N N N 37.816 -4.958 13.222 -1.106 1.030 1.871 H4 84G 42 84G H5 H5 H 0 1 N N N 35.476 -4.892 13.578 -0.077 2.553 -0.566 H5 84G 43 84G H6 H6 H 0 1 N N N 35.595 -5.870 15.080 -0.517 3.275 1.000 H6 84G 44 84G H7 H7 H 0 1 N N N 39.805 -8.670 14.210 2.247 -1.837 0.353 H7 84G 45 84G H8 H8 H 0 1 N N N 37.951 -1.429 17.533 -5.038 3.972 1.838 H8 84G 46 84G H9 H9 H 0 1 N N N 36.018 -4.744 19.885 -6.331 2.663 -1.625 H9 84G 47 84G H10 H10 H 0 1 N N N 37.683 -4.069 19.917 -6.583 4.077 -0.574 H10 84G 48 84G H11 H11 H 0 1 N N N 36.365 -3.300 21.768 -5.162 4.146 -3.155 H11 84G 49 84G H12 H12 H 0 1 N N N 36.754 -2.039 20.805 -6.722 4.664 -2.903 H12 84G 50 84G H14 H14 H 0 1 N N N 37.859 -3.366 14.898 -2.656 1.186 -0.600 H14 84G 51 84G H15 H15 H 0 1 N N N 38.400 -6.704 15.651 -0.458 0.116 -0.969 H15 84G 52 84G H16 H16 H 0 1 N N N 39.927 -4.191 14.575 -2.323 -0.914 -1.446 H16 84G 53 84G H17 H17 H 0 1 N N N 42.365 -4.304 14.865 -3.660 -2.980 -1.276 H17 84G 54 84G H18 H18 H 0 1 N N N 41.469 -3.913 12.759 -4.460 -1.044 -0.127 H18 84G 55 84G H19 H19 H 0 1 N N N 42.046 -7.209 14.006 -2.232 -3.355 1.398 H19 84G 56 84G H20 H20 H 0 1 N N N 44.408 -7.241 14.322 -4.514 -4.127 1.328 H20 84G 57 84G H21 H21 H 0 1 N N N 44.022 -6.171 13.150 -4.185 -5.057 -0.011 H21 84G 58 84G H23 H23 H 0 1 N N N 43.007 -5.900 16.601 -2.077 -4.972 -1.188 H23 84G 59 84G H24 H24 H 0 1 N N N 42.969 -8.139 17.255 -0.423 -6.122 0.095 H24 84G 60 84G H25 H25 H 0 1 N N N 40.506 -7.537 15.946 -0.007 -3.192 0.180 H25 84G 61 84G H26 H26 H 0 1 N N N 39.978 -7.557 18.146 0.816 -5.280 -1.023 H26 84G 62 84G H27 H27 H 0 1 N N N 41.750 -7.363 18.373 0.107 -4.613 -2.514 H27 84G 63 84G H28 H28 H 0 1 N N N 40.517 -5.793 19.549 2.396 -3.979 -2.255 H28 84G 64 84G H29 H29 H 0 1 N N N 38.332 -7.638 12.742 0.839 -0.530 1.717 H29 84G 65 84G H30 H30 H 0 1 N N N 36.319 -8.232 14.953 1.869 0.993 -0.719 H30 84G 66 84G H31 H31 H 0 1 N N N 36.204 -6.816 12.251 1.220 1.906 2.120 H31 84G 67 84G H32 H32 H 0 1 N N N 33.899 -6.510 12.727 1.735 4.081 1.055 H32 84G 68 84G H33 H33 H 0 1 N N N 34.239 -8.101 12.584 3.057 3.085 1.216 H33 84G 69 84G H35 H35 H 0 1 N N N 37.931 -10.521 13.609 3.440 -0.867 -0.628 H35 84G 70 84G H36 H36 H 0 1 N N N 37.082 -12.445 12.659 5.823 -1.219 -0.094 H36 84G 71 84G H37 H37 H 0 1 N N N 37.444 -10.651 11.129 5.481 -2.089 2.125 H37 84G 72 84G H38 H38 H 0 1 N N N 36.358 -11.728 10.557 4.062 -1.234 2.270 H38 84G 73 84G H40 H40 H 0 1 N N N 34.270 -11.459 12.276 5.361 0.879 2.077 H40 84G 74 84G H41 H41 H 0 1 N N N 34.928 -13.130 12.246 6.868 -0.027 1.791 H41 84G 75 84G H42 H42 H 0 1 N N N 33.481 -12.483 14.257 6.929 2.258 0.770 H42 84G 76 84G H43 H43 H 0 1 N N N 35.078 -13.226 14.611 7.071 0.970 -0.452 H43 84G 77 84G H44 H44 H 0 1 N N N 34.400 -10.250 14.638 4.521 2.477 0.288 H44 84G 78 84G H45 H45 H 0 1 N N N 33.687 -11.608 16.652 6.203 3.748 -1.079 H45 84G 79 84G H46 H46 H 0 1 N N N 35.409 -12.073 16.865 6.154 2.444 -2.289 H46 84G 80 84G H47 H47 H 0 1 N N N 34.811 -10.215 18.188 3.810 4.007 -1.419 H47 84G 81 84G H48 H48 H 0 1 N N N 35.919 -9.775 17.072 4.640 4.231 -2.843 H48 84G 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 84G N4 C13 SING N N 1 84G C13 C12 SING N N 2 84G C13 C8 SING N N 3 84G C12 C11 SING N N 4 84G O9 C21 SING N N 5 84G N2 C6 SING N N 6 84G O2 C8 SING N N 7 84G O2 C7 SING N N 8 84G C6 C7 SING N N 9 84G C6 C5 SING N N 10 84G C8 O3 SING N N 11 84G C14 C7 SING N N 12 84G C14 O4 SING N N 13 84G C14 C15 SING N N 14 84G C5 C4 SING N N 15 84G O5 C15 SING N N 16 84G O5 C16 SING N N 17 84G N5 C20 SING N N 18 84G C4 C15 SING N N 19 84G C4 N1 SING N N 20 84G C11 C9 SING N N 21 84G C21 C20 SING N N 22 84G C21 C16 SING N N 23 84G C20 C19 SING N N 24 84G C16 O6 SING N N 25 84G O3 C9 SING N N 26 84G C9 C10 SING N N 27 84G N1 C3 SING N N 28 84G C19 O8 SING N N 29 84G C19 C17 SING N N 30 84G O6 C17 SING N N 31 84G C17 C18 SING N N 32 84G C10 N3 SING N N 33 84G C3 O1 DOUB N N 34 84G C3 C2 SING N N 35 84G O C2 SING N N 36 84G C2 C1 SING N N 37 84G C18 O7 SING N N 38 84G C1 C SING N N 39 84G C N SING N N 40 84G C1 H1 SING N N 41 84G C1 H2 SING N N 42 84G C2 H3 SING N N 43 84G C4 H4 SING N N 44 84G C5 H5 SING N N 45 84G C5 H6 SING N N 46 84G O4 H7 SING N N 47 84G O H8 SING N N 48 84G C H9 SING N N 49 84G C H10 SING N N 50 84G N H11 SING N N 51 84G N H12 SING N N 52 84G N1 H14 SING N N 53 84G C15 H15 SING N N 54 84G C16 H16 SING N N 55 84G C21 H17 SING N N 56 84G O9 H18 SING N N 57 84G C20 H19 SING N N 58 84G N5 H20 SING N N 59 84G N5 H21 SING N N 60 84G C19 H23 SING N N 61 84G O8 H24 SING N N 62 84G C17 H25 SING N N 63 84G C18 H26 SING N N 64 84G C18 H27 SING N N 65 84G O7 H28 SING N N 66 84G C14 H29 SING N N 67 84G C7 H30 SING N N 68 84G C6 H31 SING N N 69 84G N2 H32 SING N N 70 84G N2 H33 SING N N 71 84G C8 H35 SING N N 72 84G C13 H36 SING N N 73 84G N4 H37 SING N N 74 84G N4 H38 SING N N 75 84G C12 H40 SING N N 76 84G C12 H41 SING N N 77 84G C11 H42 SING N N 78 84G C11 H43 SING N N 79 84G C9 H44 SING N N 80 84G C10 H45 SING N N 81 84G C10 H46 SING N N 82 84G N3 H47 SING N N 83 84G N3 H48 SING N N 84 # # 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 84G SMILES ACDLabs 12.01 "C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C(O)C(OC2OC(CCC2N)CN)C(C3)N)O" 84G InChI InChI 1.03 "InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1" 84G InChIKey InChI 1.03 MKKYBZZTJQGVCD-XTCKQBCOSA-N 84G SMILES_CANONICAL CACTVS 3.385 "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" 84G SMILES CACTVS 3.385 "NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)CC[CH]2N)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O" 84G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N" 84G SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)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 84G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide" 84G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 84G "Create component" 2016-12-23 RCSB 84G "Initial release" 2018-04-11 RCSB 84G "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 84G _pdbx_chem_comp_synonyms.name "(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##