data_CJX # _chem_comp.id CJX _chem_comp.name "(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H35 N3 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms '3"-deamino-3"-hydroxykanamycin A' _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 485.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJX _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 6JW7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CJX C4 C1 C 0 1 N N S 48.637 -3.570 21.189 -4.817 1.667 0.372 C4 CJX 1 CJX C5 C2 C 0 1 N N R 49.484 -3.795 22.445 -3.480 1.322 1.033 C5 CJX 2 CJX C6 C3 C 0 1 N N N 50.627 -2.782 22.557 -3.273 2.213 2.260 C6 CJX 3 CJX C3 C4 C 0 1 N N S 47.262 -4.345 21.328 -5.045 0.731 -0.819 C3 CJX 4 CJX O2 O1 O 0 1 N N N 45.334 -4.974 23.083 -5.135 -1.604 -1.445 O2 CJX 5 CJX C2 C5 C 0 1 N N R 46.462 -4.085 22.752 -4.996 -0.720 -0.331 C2 CJX 6 CJX O3 O2 O 0 1 N N N 46.477 -4.008 20.208 -6.325 0.997 -1.398 O3 CJX 7 CJX O4 O3 O 0 1 N N N 49.462 -3.896 19.906 -4.789 3.021 -0.084 O4 CJX 8 CJX O6 O4 O 0 1 N N N 49.935 -1.512 22.632 -1.976 1.972 2.810 O6 CJX 9 CJX O5 O5 O 0 1 N N N 48.712 -3.567 23.665 -3.489 -0.049 1.436 O5 CJX 10 CJX C1 C6 C 0 1 N N S 47.418 -4.215 23.947 -3.652 -0.973 0.358 C1 CJX 11 CJX O1 O6 O 0 1 N N N 47.521 -5.635 24.229 -2.593 -0.796 -0.585 O1 CJX 12 CJX CBG C7 C 0 1 N N S 48.058 -6.081 25.431 -1.327 -1.281 -0.134 CBG CJX 13 CJX CBA C8 C 0 1 N N S 49.571 -6.387 25.252 -0.209 -0.441 -0.755 CBA CJX 14 CJX OAK O7 O 0 1 N N N 50.409 -5.325 24.690 -0.364 0.924 -0.362 OAK CJX 15 CJX CAT C9 C 0 1 N N R 47.313 -7.405 25.877 -1.160 -2.742 -0.555 CAT CJX 16 CJX NAC N1 N 0 1 N N N 45.792 -7.403 25.832 -2.233 -3.549 0.042 NAC CJX 17 CJX CAN C10 C 0 1 N N N 47.789 -7.716 27.242 0.196 -3.261 -0.072 CAN CJX 18 CJX CAS C11 C 0 1 N N S 49.287 -7.926 27.156 1.314 -2.421 -0.693 CAS CJX 19 CJX NAB N2 N 0 1 N N N 49.765 -8.367 28.459 2.616 -2.919 -0.229 NAB CJX 20 CJX CBF C12 C 0 1 N N R 50.090 -6.696 26.641 1.147 -0.959 -0.272 CBF CJX 21 CJX OAQ O8 O 0 1 N N N 51.500 -7.038 26.517 2.191 -0.175 -0.852 OAQ CJX 22 CJX CBD C13 C 0 1 N N R 52.683 -6.185 26.763 2.504 1.011 -0.118 CBD CJX 23 CJX OAO O9 O 0 1 N N N 52.760 -5.498 28.060 3.188 0.660 1.086 OAO CJX 24 CJX CBB C14 C 0 1 N N R 52.497 -6.448 29.165 4.403 -0.063 0.877 CBB CJX 25 CJX CAL C15 C 0 1 N N N 52.656 -5.880 30.562 5.030 -0.407 2.230 CAL CJX 26 CJX NAA N3 N 0 1 N N N 53.925 -5.130 30.632 4.149 -1.330 2.957 NAA CJX 27 CJX CAW C16 C 0 1 N N S 53.376 -7.807 29.070 5.375 0.799 0.068 CAW CJX 28 CJX OAG O10 O 0 1 N N N 52.729 -8.880 29.807 6.569 0.057 -0.192 OAG CJX 29 CJX CAU C17 C 0 1 N N S 53.597 -8.347 27.649 4.716 1.190 -1.259 CAU CJX 30 CJX OAE O11 O 0 1 N N N 54.630 -9.364 27.657 5.589 2.055 -1.989 OAE CJX 31 CJX CAY C18 C 0 1 N N R 53.867 -7.181 26.645 3.400 1.916 -0.968 CAY CJX 32 CJX OAI O12 O 0 1 N N N 53.919 -7.685 25.307 2.741 2.221 -2.198 OAI CJX 33 CJX H1 H1 H 0 1 N N N 48.392 -2.498 21.148 -5.624 1.541 1.094 H1 CJX 34 CJX H2 H2 H 0 1 N N N 49.896 -4.815 22.434 -2.670 1.487 0.323 H2 CJX 35 CJX H3 H3 H 0 1 N N N 51.225 -2.960 23.463 -3.354 3.260 1.966 H3 CJX 36 CJX H4 H4 H 0 1 N N N 51.280 -2.824 21.673 -4.032 1.985 3.007 H4 CJX 37 CJX H5 H5 H 0 1 N N N 47.494 -5.420 21.297 -4.266 0.892 -1.564 H5 CJX 38 CJX H6 H6 H 0 1 N N N 44.965 -4.719 23.920 -5.113 -2.541 -1.208 H6 CJX 39 CJX H7 H7 H 0 1 N N N 46.097 -3.048 22.722 -5.807 -0.894 0.376 H7 CJX 40 CJX H8 H8 H 0 1 N N N 45.642 -4.457 20.259 -6.536 0.439 -2.159 H8 CJX 41 CJX H9 H9 H 0 1 N N N 50.265 -3.389 19.908 -5.604 3.307 -0.518 H9 CJX 42 CJX H10 H10 H 0 1 N N N 50.570 -0.809 22.705 -1.775 2.503 3.592 H10 CJX 43 CJX H11 H11 H 0 1 N N N 46.953 -3.712 24.808 -3.628 -1.991 0.745 H11 CJX 44 CJX H12 H12 H 0 1 N N N 47.938 -5.328 26.224 -1.275 -1.207 0.952 H12 CJX 45 CJX H13 H13 H 0 1 N N N 49.666 -7.291 24.632 -0.260 -0.514 -1.841 H13 CJX 46 CJX H14 H14 H 0 1 N N N 51.307 -5.628 24.629 -1.154 1.350 -0.722 H14 CJX 47 CJX H15 H15 H 0 1 N N N 47.661 -8.205 25.207 -1.211 -2.816 -1.641 H15 CJX 48 CJX H16 H16 H 0 1 N N N 45.448 -8.291 26.136 -2.146 -4.519 -0.222 H16 CJX 49 CJX H17 H17 H 0 1 N N N 45.442 -6.686 26.435 -2.248 -3.446 1.045 H17 CJX 50 CJX H19 H19 H 0 1 N N N 47.564 -6.879 27.920 0.247 -3.187 1.015 H19 CJX 51 CJX H20 H20 H 0 1 N N N 47.301 -8.629 27.613 0.315 -4.302 -0.371 H20 CJX 52 CJX H21 H21 H 0 1 N N N 49.461 -8.741 26.438 1.263 -2.494 -1.779 H21 CJX 53 CJX H22 H22 H 0 1 N N N 49.230 -9.156 28.761 2.753 -3.881 -0.501 H22 CJX 54 CJX H23 H23 H 0 1 N N N 50.729 -8.624 28.391 3.367 -2.336 -0.568 H23 CJX 55 CJX H25 H25 H 0 1 N N N 49.939 -5.838 27.312 1.199 -0.886 0.814 H25 CJX 56 CJX H26 H26 H 0 1 N N N 52.771 -5.446 25.953 1.582 1.539 0.128 H26 CJX 57 CJX H27 H27 H 0 1 N N N 51.449 -6.768 29.073 4.190 -0.982 0.331 H27 CJX 58 CJX H28 H28 H 0 1 N N N 51.816 -5.206 30.784 5.999 -0.880 2.070 H28 CJX 59 CJX H29 H29 H 0 1 N N N 52.671 -6.700 31.295 5.162 0.505 2.812 H29 CJX 60 CJX H30 H30 H 0 1 N N N 54.039 -4.751 31.551 4.542 -1.573 3.855 H30 CJX 61 CJX H31 H31 H 0 1 N N N 54.687 -5.745 30.428 3.224 -0.941 3.061 H31 CJX 62 CJX H33 H33 H 0 1 N N N 54.358 -7.595 29.517 5.621 1.698 0.632 H33 CJX 63 CJX H34 H34 H 0 1 N N N 52.567 -8.599 30.700 7.231 0.543 -0.702 H34 CJX 64 CJX H35 H35 H 0 1 N N N 52.655 -8.821 27.336 4.518 0.293 -1.845 H35 CJX 65 CJX H36 H36 H 0 1 N N N 54.405 -10.040 28.286 5.234 2.342 -2.842 H36 CJX 66 CJX H37 H37 H 0 1 N N N 54.804 -6.673 26.917 3.605 2.839 -0.425 H37 CJX 67 CJX H38 H38 H 0 1 N N N 54.642 -8.296 25.226 1.896 2.679 -2.089 H38 CJX 68 # # 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 CJX O4 C4 SING N N 1 CJX O3 C3 SING N N 2 CJX C4 C3 SING N N 3 CJX C4 C5 SING N N 4 CJX C3 C2 SING N N 5 CJX C5 C6 SING N N 6 CJX C5 O5 SING N N 7 CJX C6 O6 SING N N 8 CJX C2 O2 SING N N 9 CJX C2 C1 SING N N 10 CJX O5 C1 SING N N 11 CJX C1 O1 SING N N 12 CJX O1 CBG SING N N 13 CJX OAK CBA SING N N 14 CJX CBA CBG SING N N 15 CJX CBA CBF SING N N 16 CJX OAI CAY SING N N 17 CJX CBG CAT SING N N 18 CJX NAC CAT SING N N 19 CJX CAT CAN SING N N 20 CJX OAQ CBF SING N N 21 CJX OAQ CBD SING N N 22 CJX CBF CAS SING N N 23 CJX CAY CBD SING N N 24 CJX CAY CAU SING N N 25 CJX CBD OAO SING N N 26 CJX CAS CAN SING N N 27 CJX CAS NAB SING N N 28 CJX CAU OAE SING N N 29 CJX CAU CAW SING N N 30 CJX OAO CBB SING N N 31 CJX CAW CBB SING N N 32 CJX CAW OAG SING N N 33 CJX CBB CAL SING N N 34 CJX CAL NAA SING N N 35 CJX C4 H1 SING N N 36 CJX C5 H2 SING N N 37 CJX C6 H3 SING N N 38 CJX C6 H4 SING N N 39 CJX C3 H5 SING N N 40 CJX O2 H6 SING N N 41 CJX C2 H7 SING N N 42 CJX O3 H8 SING N N 43 CJX O4 H9 SING N N 44 CJX O6 H10 SING N N 45 CJX C1 H11 SING N N 46 CJX CBG H12 SING N N 47 CJX CBA H13 SING N N 48 CJX OAK H14 SING N N 49 CJX CAT H15 SING N N 50 CJX NAC H16 SING N N 51 CJX NAC H17 SING N N 52 CJX CAN H19 SING N N 53 CJX CAN H20 SING N N 54 CJX CAS H21 SING N N 55 CJX NAB H22 SING N N 56 CJX NAB H23 SING N N 57 CJX CBF H25 SING N N 58 CJX CBD H26 SING N N 59 CJX CBB H27 SING N N 60 CJX CAL H28 SING N N 61 CJX CAL H29 SING N N 62 CJX NAA H30 SING N N 63 CJX NAA H31 SING N N 64 CJX CAW H33 SING N N 65 CJX OAG H34 SING N N 66 CJX CAU H35 SING N N 67 CJX OAE H36 SING N N 68 CJX CAY H37 SING N N 69 CJX OAI H38 SING N N 70 # # 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 CJX InChI InChI 1.03 "InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" CJX InChIKey InChI 1.03 NZCOZAMBHLSNDW-HNDNCJINSA-N CJX SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" CJX SMILES CACTVS 3.385 "NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O" CJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N" CJX SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CN)O)O)O)N" # _pdbx_chem_comp_identifier.comp_id CJX _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~{S},4~{S},5~{R},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-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 CJX "Create component" 2019-04-25 PDBJ CJX "Initial release" 2020-04-15 RCSB CJX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CJX _pdbx_chem_comp_synonyms.name '3"-deamino-3"-hydroxykanamycin A' _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##