data_HY0 # _chem_comp.id HY0 _chem_comp.name "HYGROMYCIN B VARIANT" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H37 N3 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S) -1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5', 7-tetrol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-08 _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 527.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HY0 _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 3OVC _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 HY0 C1 C1 C 0 1 N N S 33.738 -24.442 27.294 -3.268 1.479 -1.084 C1 HY0 1 HY0 C2 C2 C 0 1 N N R 32.688 -24.819 28.369 -4.794 1.584 -1.036 C2 HY0 2 HY0 C3 C3 C 0 1 N N N 32.711 -26.331 28.694 -5.232 2.028 0.361 C3 HY0 3 HY0 C4 C4 C 0 1 N N S 32.584 -27.171 27.403 -4.759 1.002 1.393 C4 HY0 4 HY0 C5 C5 C 0 1 N N R 33.631 -26.731 26.343 -3.233 0.897 1.346 C5 HY0 5 HY0 C6 C6 C 0 1 N N R 33.500 -25.235 26.009 -2.796 0.453 -0.051 C6 HY0 6 HY0 N7 N7 N 0 1 N N N 33.005 -24.087 29.601 -5.247 2.569 -2.028 N7 HY0 7 HY0 O8 O8 O 0 1 N N N 33.651 -23.045 26.959 -2.859 1.064 -2.388 O8 HY0 8 HY0 N9 N9 N 0 1 N N N 32.771 -28.616 27.692 -5.179 1.429 2.735 N9 HY0 9 HY0 C10 C10 C 0 1 N N N 31.797 -29.167 28.666 -6.552 0.990 3.020 C10 HY0 10 HY0 O11 O11 O 0 1 N N N 33.503 -27.512 25.144 -2.792 -0.061 2.310 O11 HY0 11 HY0 C12 C12 C 0 1 N N S 35.449 -23.622 23.233 0.622 -0.558 -1.059 C12 HY0 12 HY0 C13 C13 C 0 1 N N S 34.182 -24.139 23.955 -0.884 -0.631 -1.010 C13 HY0 13 HY0 O14 O14 O 0 1 N N N 33.598 -25.198 23.152 -1.347 -1.916 -0.594 O14 HY0 14 HY0 C15 C15 C 0 1 N N R 33.107 -24.659 21.905 -0.907 -2.960 -1.471 C15 HY0 15 HY0 C16 C16 C 0 1 N N S 34.356 -24.438 21.022 0.610 -3.079 -1.332 C16 HY0 16 HY0 C17 C17 C 0 1 N N S 35.319 -23.424 21.698 1.292 -1.769 -1.732 C17 HY0 17 HY0 O18 O18 O 0 1 N N N 34.588 -24.868 25.119 -1.371 0.354 -0.095 O18 HY0 18 HY0 C19 C19 C 0 1 N N N 32.148 -25.693 21.292 -1.567 -4.281 -1.073 C19 HY0 19 HY0 O20 O20 O 0 1 N N N 30.897 -25.657 22.007 -2.979 -4.188 -1.278 O20 HY0 20 HY0 O21 O21 O 0 1 N N N 34.995 -25.701 20.791 0.935 -3.406 0.019 O21 HY0 21 HY0 O22 O22 O 0 1 N N N 36.661 -23.654 21.164 2.613 -1.789 -1.123 O22 HY0 22 HY0 C23 C23 C 0 1 N N R 37.416 -24.145 22.255 2.623 -0.775 -0.109 C23 HY0 23 HY0 C24 C24 C 0 1 N N R 38.318 -25.259 21.793 3.402 -1.232 1.119 C24 HY0 24 HY0 C25 C25 C 0 1 N N S 39.325 -25.595 22.897 3.408 -0.107 2.161 C25 HY0 25 HY0 C26 C26 C 0 1 N N R 40.103 -24.338 23.342 3.987 1.162 1.529 C26 HY0 26 HY0 C27 C27 C 0 1 N N R 39.073 -23.292 23.814 3.181 1.524 0.280 C27 HY0 27 HY0 O28 O28 O 0 1 N N N 38.179 -23.022 22.704 3.195 0.424 -0.633 O28 HY0 28 HY0 O29 O29 O 0 1 N N N 36.484 -24.612 23.279 1.242 -0.525 0.241 O29 HY0 29 HY0 O30 O30 O 0 1 N N N 37.562 -26.427 21.413 2.793 -2.394 1.685 O30 HY0 30 HY0 O31 O31 O 0 1 N N N 40.181 -26.634 22.434 4.212 -0.496 3.276 O31 HY0 31 HY0 O32 O32 O 0 1 N N N 40.827 -23.778 22.226 5.352 0.941 1.171 O32 HY0 32 HY0 C33 C33 C 0 1 N N S 39.718 -21.926 24.145 3.803 2.750 -0.391 C33 HY0 33 HY0 C34 C34 C 0 1 N N N 40.620 -22.018 25.375 2.965 3.147 -1.608 C34 HY0 34 HY0 O35 O35 O 0 1 N N N 39.819 -22.340 26.512 3.478 4.359 -2.165 O35 HY0 35 HY0 N36 N36 N 0 1 N N N 38.664 -20.937 24.421 5.171 2.431 -0.822 N36 HY0 36 HY0 H1 H1 H 0 1 N N N 34.728 -24.673 27.714 -2.830 2.450 -0.857 H1 HY0 37 HY0 H2 H2 H 0 1 N N N 31.692 -24.561 27.979 -5.232 0.612 -1.263 H2 HY0 38 HY0 H3 H3 H 0 1 N N N 33.661 -26.577 29.190 -4.793 3.000 0.587 H3 HY0 39 HY0 H3A H3A H 0 1 N N N 31.869 -26.568 29.360 -6.318 2.103 0.394 H3A HY0 40 HY0 H4 H4 H 0 1 N N N 31.573 -27.004 27.004 -5.198 0.030 1.167 H4 HY0 41 HY0 H5 H5 H 0 1 N N N 34.627 -26.902 26.777 -2.795 1.869 1.572 H5 HY0 42 HY0 H6 H6 H 0 1 N N N 32.514 -25.035 25.565 -3.234 -0.519 -0.277 H6 HY0 43 HY0 HN7 HN7 H 0 1 N N N 32.337 -24.318 30.308 -6.253 2.657 -2.016 HN7 HY0 44 HY0 HN7A HN7A H 0 0 N N N 33.921 -24.340 29.913 -4.805 3.463 -1.878 HN7A HY0 45 HY0 HO8 HO8 H 0 1 N N N 33.795 -22.522 27.739 -3.126 1.668 -3.095 HO8 HY0 46 HY0 HN9 HN9 H 0 1 N N N 32.668 -29.119 26.834 -4.539 1.093 3.438 HN9 HY0 47 HY0 H10 H10 H 0 1 N N N 32.002 -30.236 28.825 -6.605 -0.097 2.967 H10 HY0 48 HY0 H10A H10A H 0 0 N N N 31.890 -28.630 29.621 -6.838 1.319 4.020 H10A HY0 49 HY0 H10B H10B H 0 0 N N N 30.777 -29.043 28.274 -7.232 1.424 2.287 H10B HY0 50 HY0 HO11 HO11 H 0 0 N N N 34.151 -27.228 24.510 -3.035 0.157 3.221 HO11 HY0 51 HY0 H12 H12 H 0 1 N N N 35.640 -22.671 23.752 0.911 0.352 -1.604 H12 HY0 52 HY0 H13 H13 H 0 1 N N N 33.519 -23.283 24.151 -1.285 -0.416 -2.002 H13 HY0 53 HY0 H15 H15 H 0 1 N N N 32.557 -23.713 22.017 -1.165 -2.712 -2.499 H15 HY0 54 HY0 H16 H16 H 0 1 N N N 34.061 -24.012 20.052 0.964 -3.879 -1.987 H16 HY0 55 HY0 H17 H17 H 0 1 N N N 34.912 -22.422 21.497 1.349 -1.656 -2.818 H17 HY0 56 HY0 H19 H19 H 0 1 N N N 31.975 -25.453 20.233 -1.163 -5.088 -1.684 H19 HY0 57 HY0 H19A H19A H 0 0 N N N 32.589 -26.698 21.370 -1.365 -4.485 -0.021 H19A HY0 58 HY0 HO20 HO20 H 0 0 N N N 30.300 -26.294 21.633 -3.463 -4.992 -1.045 HO20 HY0 59 HY0 HO21 HO21 H 0 0 N N N 35.764 -25.573 20.248 0.552 -4.240 0.325 HO21 HY0 60 HY0 H24 H24 H 0 1 N N N 38.863 -24.920 20.899 4.430 -1.467 0.836 H24 HY0 61 HY0 H25 H25 H 0 1 N N N 38.796 -25.954 23.792 2.388 0.083 2.496 H25 HY0 62 HY0 H26 H26 H 0 1 N N N 40.811 -24.604 24.140 3.929 1.982 2.247 H26 HY0 63 HY0 H27 H27 H 0 1 N N N 38.583 -23.701 24.710 2.152 1.749 0.562 H27 HY0 64 HY0 HO30 HO30 H 0 0 N N N 38.157 -27.110 21.127 3.245 -2.732 2.470 HO30 HY0 65 HY0 HO31 HO31 H 0 0 N N N 40.811 -26.851 23.111 4.262 0.169 3.976 HO31 HY0 66 HY0 HO32 HO32 H 0 0 N N N 41.301 -23.006 22.511 5.922 0.710 1.917 HO32 HY0 67 HY0 H33 H33 H 0 1 N N N 40.323 -21.624 23.278 3.829 3.578 0.318 H33 HY0 68 HY0 H34 H34 H 0 1 N N N 41.377 -22.801 25.221 3.011 2.355 -2.355 H34 HY0 69 HY0 H34A H34A H 0 0 N N N 41.124 -21.054 25.538 1.929 3.297 -1.302 H34A HY0 70 HY0 HO35 HO35 H 0 0 N N N 40.371 -22.399 27.283 2.993 4.670 -2.942 HO35 HY0 71 HY0 HN36 HN36 H 0 0 N N N 39.082 -20.054 24.635 5.795 2.372 -0.031 HN36 HY0 72 HY0 HN3A HN3A H 0 0 N N N 38.078 -20.842 23.617 5.190 1.579 -1.362 HN3A HY0 73 # # 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 HY0 C6 C1 SING N N 1 HY0 O8 C1 SING N N 2 HY0 C1 C2 SING N N 3 HY0 C1 H1 SING N N 4 HY0 C2 C3 SING N N 5 HY0 C2 N7 SING N N 6 HY0 C2 H2 SING N N 7 HY0 C4 C3 SING N N 8 HY0 C3 H3 SING N N 9 HY0 C3 H3A SING N N 10 HY0 C5 C4 SING N N 11 HY0 C4 N9 SING N N 12 HY0 C4 H4 SING N N 13 HY0 O11 C5 SING N N 14 HY0 C6 C5 SING N N 15 HY0 C5 H5 SING N N 16 HY0 O18 C6 SING N N 17 HY0 C6 H6 SING N N 18 HY0 N7 HN7 SING N N 19 HY0 N7 HN7A SING N N 20 HY0 O8 HO8 SING N N 21 HY0 N9 C10 SING N N 22 HY0 N9 HN9 SING N N 23 HY0 C10 H10 SING N N 24 HY0 C10 H10A SING N N 25 HY0 C10 H10B SING N N 26 HY0 O11 HO11 SING N N 27 HY0 C17 C12 SING N N 28 HY0 C12 O29 SING N N 29 HY0 C12 C13 SING N N 30 HY0 C12 H12 SING N N 31 HY0 O14 C13 SING N N 32 HY0 C13 O18 SING N N 33 HY0 C13 H13 SING N N 34 HY0 C15 O14 SING N N 35 HY0 C16 C15 SING N N 36 HY0 C19 C15 SING N N 37 HY0 C15 H15 SING N N 38 HY0 O21 C16 SING N N 39 HY0 C16 C17 SING N N 40 HY0 C16 H16 SING N N 41 HY0 O22 C17 SING N N 42 HY0 C17 H17 SING N N 43 HY0 C19 O20 SING N N 44 HY0 C19 H19 SING N N 45 HY0 C19 H19A SING N N 46 HY0 O20 HO20 SING N N 47 HY0 O21 HO21 SING N N 48 HY0 O22 C23 SING N N 49 HY0 C24 C23 SING N N 50 HY0 C23 O28 SING N N 51 HY0 C23 O29 SING N N 52 HY0 O30 C24 SING N N 53 HY0 C24 C25 SING N N 54 HY0 C24 H24 SING N N 55 HY0 O31 C25 SING N N 56 HY0 C25 C26 SING N N 57 HY0 C25 H25 SING N N 58 HY0 O32 C26 SING N N 59 HY0 C26 C27 SING N N 60 HY0 C26 H26 SING N N 61 HY0 O28 C27 SING N N 62 HY0 C27 C33 SING N N 63 HY0 C27 H27 SING N N 64 HY0 O30 HO30 SING N N 65 HY0 O31 HO31 SING N N 66 HY0 O32 HO32 SING N N 67 HY0 C33 N36 SING N N 68 HY0 C33 C34 SING N N 69 HY0 C33 H33 SING N N 70 HY0 C34 O35 SING N N 71 HY0 C34 H34 SING N N 72 HY0 C34 H34A SING N N 73 HY0 O35 HO35 SING N N 74 HY0 N36 HN36 SING N N 75 HY0 N36 HN3A SING N N 76 # # 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 HY0 SMILES ACDLabs 12.01 "O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO" HY0 SMILES_CANONICAL CACTVS 3.370 "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" HY0 SMILES CACTVS 3.370 "CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1O" HY0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N" HY0 SMILES "OpenEye OEToolkits" 1.7.0 "CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N" HY0 InChI InChI 1.03 "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" HY0 InChIKey InChI 1.03 GRRNUXAQVGOGFE-XFOBNZBXSA-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 HY0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name)" HY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HY0 "Create component" 2010-11-08 RCSB HY0 "Modify descriptor" 2011-06-04 RCSB HY0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HY0 _pdbx_chem_comp_synonyms.name "(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##