data_JIA # _chem_comp.id JIA _chem_comp.name ;(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azany l-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H39 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms JI-20A _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 481.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JIA _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 5Z8A _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 JIA C15 C1 C 0 1 N N N 54.518 -10.308 -23.176 4.650 2.978 -1.094 C15 JIA 1 JIA C16 C2 C 0 1 N N N 52.371 -9.071 -27.144 6.298 1.230 2.148 C16 JIA 2 JIA C17 C3 C 0 1 N N N 48.827 -10.382 -18.834 -0.415 -3.089 0.640 C17 JIA 3 JIA C18 C4 C 0 1 N N S 49.749 -9.939 -17.710 -1.501 -2.110 1.093 C18 JIA 4 JIA C19 C5 C 0 1 N N R 50.484 -8.677 -18.137 -1.344 -0.789 0.338 C19 JIA 5 JIA C20 C6 C 0 1 N N S 51.299 -8.939 -19.397 0.035 -0.194 0.632 C20 JIA 6 JIA C21 C7 C 0 1 N N R 53.411 -9.346 -23.618 4.641 1.450 -1.179 C21 JIA 7 JIA C22 C8 C 0 1 N N N 53.071 -8.113 -22.787 3.280 0.973 -1.691 C22 JIA 8 JIA C23 C9 C 0 1 N N S 50.386 -9.403 -20.521 1.120 -1.173 0.179 C23 JIA 9 JIA C24 C10 C 0 1 N N R 52.425 -9.745 -24.740 4.891 0.859 0.213 C24 JIA 10 JIA C06 C11 C 0 1 N N N 48.878 -5.937 -14.591 -5.298 -0.846 -2.071 C06 JIA 11 JIA C07 C12 C 0 1 N N R 50.910 -9.017 -22.855 3.435 -1.063 -0.433 C07 JIA 12 JIA C08 C13 C 0 1 N N R 49.627 -10.654 -20.099 0.963 -2.494 0.934 C08 JIA 13 JIA C09 C14 C 0 1 N N R 51.534 -6.888 -16.952 -2.708 1.100 -0.223 C09 JIA 14 JIA C10 C15 C 0 1 N N R 52.775 -6.575 -16.120 -3.585 2.179 0.417 C10 JIA 15 JIA C11 C16 C 0 1 N N R 52.552 -6.903 -14.660 -4.882 1.540 0.921 C11 JIA 16 JIA C12 C17 C 0 1 N N R 51.064 -9.934 -24.082 4.803 -0.668 0.130 C12 JIA 17 JIA C13 C18 C 0 1 N N S 51.308 -6.162 -14.209 -5.582 0.841 -0.249 C13 JIA 18 JIA C14 C19 C 0 1 N N R 50.150 -6.622 -15.075 -4.628 -0.186 -0.864 C14 JIA 19 JIA N01 N1 N 0 1 N N N 53.892 -7.333 -16.607 -2.868 2.789 1.546 N01 JIA 20 JIA N02 N2 N 0 1 N N N 48.890 -4.545 -14.958 -4.432 -1.914 -2.588 N02 JIA 21 JIA N03 N3 N 0 1 N N N 48.964 -9.660 -16.539 -2.824 -2.682 0.810 N03 JIA 22 JIA N04 N4 N 0 1 N N N 48.715 -11.016 -21.148 2.005 -3.434 0.499 N04 JIA 23 JIA N05 N5 N 0 1 N N N 52.190 -8.745 -25.754 6.227 1.250 0.681 N05 JIA 24 JIA O25 O1 O 0 1 N N N 51.014 -6.451 -12.873 -6.757 0.179 0.223 O25 JIA 25 JIA O26 O2 O 0 1 N N N 53.668 -6.460 -13.945 -5.738 2.552 1.455 O26 JIA 26 JIA O27 O3 O 0 1 N N N 50.914 -11.279 -23.722 4.962 -1.227 1.435 O27 JIA 27 JIA O28 O4 O 0 1 N N N 51.179 -9.673 -21.644 2.408 -0.617 0.454 O28 JIA 28 JIA O29 O5 O 0 1 N N N 51.705 -7.861 -23.002 3.255 -0.455 -1.714 O29 JIA 29 JIA O30 O6 O 0 1 N N N 50.394 -6.264 -16.410 -3.429 0.470 -1.283 O30 JIA 30 JIA O31 O7 O 0 1 N N N 51.922 -7.759 -19.819 0.182 1.040 -0.073 O31 JIA 31 JIA O32 O8 O 0 1 N N N 51.332 -8.266 -17.105 -2.357 0.125 0.761 O32 JIA 32 JIA O33 O9 O 0 1 N N N 54.392 -8.643 -24.340 5.667 1.016 -2.074 O33 JIA 33 JIA H1 H1 H 0 1 N N N 55.109 -9.844 -22.373 3.868 3.308 -0.409 H1 JIA 34 JIA H2 H2 H 0 1 N N N 54.067 -11.241 -22.807 5.619 3.316 -0.729 H2 JIA 35 JIA H3 H3 H 0 1 N N N 55.173 -10.531 -24.031 4.467 3.397 -2.083 H3 JIA 36 JIA H4 H4 H 0 1 N N N 52.147 -8.188 -27.760 5.567 1.927 2.556 H4 JIA 37 JIA H5 H5 H 0 1 N N N 53.412 -9.382 -27.315 6.082 0.224 2.508 H5 JIA 38 JIA H6 H6 H 0 1 N N N 51.693 -9.892 -27.419 7.298 1.523 2.467 H6 JIA 39 JIA H7 H7 H 0 1 N N N 48.092 -9.589 -19.034 -0.528 -4.030 1.178 H7 JIA 40 JIA H8 H8 H 0 1 N N N 48.303 -11.301 -18.532 -0.512 -3.269 -0.431 H8 JIA 41 JIA H9 H9 H 0 1 N N N 50.480 -10.734 -17.503 -1.404 -1.931 2.163 H9 JIA 42 JIA H10 H10 H 0 1 N N N 49.742 -7.895 -18.356 -1.440 -0.969 -0.733 H10 JIA 43 JIA H11 H11 H 0 1 N N N 52.043 -9.723 -19.189 0.132 -0.014 1.703 H11 JIA 44 JIA H12 H12 H 0 1 N N N 53.260 -8.307 -21.721 2.494 1.340 -1.030 H12 JIA 45 JIA H13 H13 H 0 1 N N N 53.674 -7.253 -23.115 3.116 1.356 -2.698 H13 JIA 46 JIA H14 H14 H 0 1 N N N 49.661 -8.606 -20.743 1.023 -1.352 -0.891 H14 JIA 47 JIA H15 H15 H 0 1 N N N 52.752 -10.692 -25.193 4.137 1.230 0.907 H15 JIA 48 JIA H16 H16 H 0 1 N N N 48.006 -6.426 -15.049 -6.256 -1.269 -1.769 H16 JIA 49 JIA H17 H17 H 0 1 N N N 48.813 -6.023 -13.496 -5.459 -0.100 -2.850 H17 JIA 50 JIA H18 H18 H 0 1 N N N 49.857 -8.700 -22.839 3.383 -2.147 -0.534 H18 JIA 51 JIA H19 H19 H 0 1 N N N 50.342 -11.468 -19.911 1.060 -2.314 2.005 H19 JIA 52 JIA H20 H20 H 0 1 N N N 51.712 -6.459 -17.949 -1.802 1.557 -0.622 H20 JIA 53 JIA H21 H21 H 0 1 N N N 52.991 -5.500 -16.209 -3.819 2.945 -0.322 H21 JIA 54 JIA H22 H22 H 0 1 N N N 52.402 -7.986 -14.541 -4.652 0.809 1.696 H22 JIA 55 JIA H23 H23 H 0 1 N N N 50.290 -9.656 -24.812 5.589 -1.043 -0.525 H23 JIA 56 JIA H24 H24 H 0 1 N N N 51.459 -5.082 -14.352 -5.858 1.580 -1.002 H24 JIA 57 JIA H25 H25 H 0 1 N N N 50.034 -7.711 -14.976 -4.386 -0.947 -0.122 H25 JIA 58 JIA H26 H26 H 0 1 N N N 54.702 -7.124 -16.059 -2.005 3.213 1.239 H26 JIA 59 JIA H27 H27 H 0 1 N N N 53.687 -8.309 -16.540 -3.450 3.459 2.025 H27 JIA 60 JIA H29 H29 H 0 1 N N N 48.051 -4.107 -14.635 -4.853 -2.366 -3.387 H29 JIA 61 JIA H30 H30 H 0 1 N N N 49.681 -4.097 -14.541 -3.516 -1.559 -2.815 H30 JIA 62 JIA H32 H32 H 0 1 N N N 49.566 -9.368 -15.796 -2.916 -3.601 1.216 H32 JIA 63 JIA H33 H33 H 0 1 N N N 48.309 -8.933 -16.743 -3.559 -2.069 1.132 H33 JIA 64 JIA H35 H35 H 0 1 N N N 48.210 -11.837 -20.883 1.923 -4.315 0.984 H35 JIA 65 JIA H36 H36 H 0 1 N N N 48.073 -10.266 -21.305 1.977 -3.567 -0.500 H36 JIA 66 JIA H38 H38 H 0 1 N N N 52.805 -7.982 -25.554 6.487 2.155 0.318 H38 JIA 67 JIA H40 H40 H 0 1 N N N 51.733 -6.167 -12.321 -7.405 0.771 0.631 H40 JIA 68 JIA H41 H41 H 0 1 N N N 53.552 -6.655 -13.023 -6.580 2.217 1.793 H41 JIA 69 JIA H42 H42 H 0 1 N N N 50.067 -11.405 -23.311 4.917 -2.193 1.457 H42 JIA 70 JIA H43 H43 H 0 1 N N N 52.501 -7.444 -19.135 0.989 1.524 0.146 H43 JIA 71 JIA H44 H44 H 0 1 N N N 55.068 -8.341 -23.745 5.570 1.352 -2.975 H44 JIA 72 # # 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 JIA C16 N05 SING N N 1 JIA N05 C24 SING N N 2 JIA C24 C12 SING N N 3 JIA C24 C21 SING N N 4 JIA O33 C21 SING N N 5 JIA C12 O27 SING N N 6 JIA C12 C07 SING N N 7 JIA C21 C15 SING N N 8 JIA C21 C22 SING N N 9 JIA O29 C07 SING N N 10 JIA O29 C22 SING N N 11 JIA C07 O28 SING N N 12 JIA O28 C23 SING N N 13 JIA N04 C08 SING N N 14 JIA C23 C08 SING N N 15 JIA C23 C20 SING N N 16 JIA C08 C17 SING N N 17 JIA O31 C20 SING N N 18 JIA C20 C19 SING N N 19 JIA C17 C18 SING N N 20 JIA C19 C18 SING N N 21 JIA C19 O32 SING N N 22 JIA C18 N03 SING N N 23 JIA O32 C09 SING N N 24 JIA C09 O30 SING N N 25 JIA C09 C10 SING N N 26 JIA N01 C10 SING N N 27 JIA O30 C14 SING N N 28 JIA C10 C11 SING N N 29 JIA C14 C06 SING N N 30 JIA C14 C13 SING N N 31 JIA N02 C06 SING N N 32 JIA C11 C13 SING N N 33 JIA C11 O26 SING N N 34 JIA C13 O25 SING N N 35 JIA C15 H1 SING N N 36 JIA C15 H2 SING N N 37 JIA C15 H3 SING N N 38 JIA C16 H4 SING N N 39 JIA C16 H5 SING N N 40 JIA C16 H6 SING N N 41 JIA C17 H7 SING N N 42 JIA C17 H8 SING N N 43 JIA C18 H9 SING N N 44 JIA C19 H10 SING N N 45 JIA C20 H11 SING N N 46 JIA C22 H12 SING N N 47 JIA C22 H13 SING N N 48 JIA C23 H14 SING N N 49 JIA C24 H15 SING N N 50 JIA C06 H16 SING N N 51 JIA C06 H17 SING N N 52 JIA C07 H18 SING N N 53 JIA C08 H19 SING N N 54 JIA C09 H20 SING N N 55 JIA C10 H21 SING N N 56 JIA C11 H22 SING N N 57 JIA C12 H23 SING N N 58 JIA C13 H24 SING N N 59 JIA C14 H25 SING N N 60 JIA N01 H26 SING N N 61 JIA N01 H27 SING N N 62 JIA N02 H29 SING N N 63 JIA N02 H30 SING N N 64 JIA N03 H32 SING N N 65 JIA N03 H33 SING N N 66 JIA N04 H35 SING N N 67 JIA N04 H36 SING N N 68 JIA N05 H38 SING N N 69 JIA O25 H40 SING N N 70 JIA O26 H41 SING N N 71 JIA O27 H42 SING N N 72 JIA O31 H43 SING N N 73 JIA O33 H44 SING N N 74 # # 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 JIA InChI InChI 1.03 "InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" JIA InChIKey InChI 1.03 YQGZDAPJXRYYLX-ZFAMMYHGSA-N JIA SMILES_CANONICAL CACTVS 3.385 "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O" JIA SMILES CACTVS 3.385 "CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O" JIA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)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)CN)O)O)N)N)N)O" JIA SMILES "OpenEye OEToolkits" 2.0.6 "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)O" # _pdbx_chem_comp_identifier.comp_id JIA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JIA "Create component" 2018-02-02 RCSB JIA "Modify model coordinates code" 2018-02-21 RCSB JIA "Initial release" 2019-01-16 RCSB JIA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JIA _pdbx_chem_comp_synonyms.name JI-20A _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##