data_HYG
# 
_chem_comp.id                                    HYG 
_chem_comp.name                                  "HYGROMYCIN B" 
_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                         "HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIBIOTIC A-396-II" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     HYG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HNZ 
_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 
HYG C1   C1   C 0 1 N N S 196.630 92.479 -14.468 -1.876 0.061  3.421  C1   HYG 1  
HYG C2   C2   C 0 1 N N R 195.640 91.453 -15.126 -2.218 -0.459 4.819  C2   HYG 2  
HYG C3   C3   C 0 1 N N N 194.633 90.921 -14.041 -1.830 0.589  5.863  C3   HYG 3  
HYG C4   C4   C 0 1 N N S 195.397 90.236 -12.846 -0.327 0.865  5.774  C4   HYG 4  
HYG C5   C5   C 0 1 N N R 196.409 91.225 -12.211 0.013  1.385  4.377  C5   HYG 5  
HYG C6   C6   C 0 1 N N R 197.419 91.736 -13.282 -0.374 0.336  3.333  C6   HYG 6  
HYG N7   N7   N 0 1 N N N 194.878 92.098 -16.236 -3.660 -0.724 4.904  N7   HYG 7  
HYG O8   O8   O 0 1 N N N 197.570 92.997 -15.460 -2.239 -0.918 2.446  O8   HYG 8  
HYG N9   N9   N 0 1 N N N 194.404 89.710 -11.785 0.045  1.872  6.776  N9   HYG 9  
HYG C10  C10  C 0 1 N N N 194.017 90.663 -10.650 0.394  1.140  8.001  C10  HYG 10 
HYG O11  O11  O 0 1 N N N 197.102 90.562 -11.140 1.417  1.643  4.294  O11  HYG 11 
HYG C12  C12  C 0 1 N N R 199.042 94.802 -13.200 0.621  0.119  -0.174 C12  HYG 12 
HYG C13  C13  C 0 1 N N S 198.145 93.971 -12.309 0.247  -0.319 1.224  C13  HYG 13 
HYG O14  O14  O 0 1 N N N 196.756 94.347 -12.596 1.375  -1.016 1.772  O14  HYG 14 
HYG C15  C15  C 0 1 N N R 196.383 95.762 -12.392 1.639  -2.201 1.035  C15  HYG 15 
HYG C16  C16  C 0 1 N N S 197.432 96.613 -13.198 1.974  -1.912 -0.438 C16  HYG 16 
HYG C17  C17  C 0 1 N N S 198.905 96.287 -12.942 0.782  -1.179 -1.019 C17  HYG 17 
HYG O18  O18  O 0 1 N N N 198.445 92.568 -12.626 -0.055 0.822  2.027  O18  HYG 18 
HYG C19  C19  C 0 1 N N N 194.920 95.977 -12.972 2.821  -2.930 1.676  C19  HYG 19 
HYG O20  O20  O 0 1 N N N 194.699 95.130 -14.172 2.499  -3.264 3.028  O20  HYG 20 
HYG O21  O21  O 0 1 N N N 197.048 97.529 -14.245 3.143  -1.094 -0.523 O21  HYG 21 
HYG O22  O22  O 0 1 N N N 199.855 96.818 -13.871 0.872  -0.659 -2.336 O22  HYG 22 
HYG C23  C23  C 0 1 N N R 200.827 95.689 -13.981 0.094  0.559  -2.319 C23  HYG 23 
HYG C24  C24  C 0 1 N N R 200.771 95.228 -15.570 0.966  1.723  -2.785 C24  HYG 24 
HYG C25  C25  C 0 1 N N R 201.785 94.057 -15.843 1.447  1.446  -4.214 C25  HYG 25 
HYG C26  C26  C 0 1 N N R 203.238 94.627 -15.502 0.228  1.139  -5.091 C26  HYG 26 
HYG C27  C27  C 0 1 N N S 203.369 95.279 -14.031 -0.575 0.006  -4.450 C27  HYG 27 
HYG O28  O28  O 0 1 N N N 202.198 96.104 -13.569 -1.040 0.411  -3.163 O28  HYG 28 
HYG O29  O29  O 0 1 N N N 200.400 94.628 -13.063 -0.346 0.810  -0.961 O29  HYG 29 
HYG O30  O30  O 0 1 N N N 199.384 94.813 -15.921 0.204  2.932  -2.763 O30  HYG 30 
HYG O31  O31  O 0 1 N N N 201.448 92.945 -14.974 2.128  2.594  -4.725 O31  HYG 31 
HYG O32  O32  O 0 1 N N N 203.529 95.692 -16.446 0.661  0.741  -6.393 O32  HYG 32 
HYG C33  C33  C 0 1 N N S 203.881 94.181 -12.973 -1.771 -0.334 -5.340 C33  HYG 33 
HYG C34  C34  C 0 1 N N N 203.071 94.133 -11.649 -2.572 -1.472 -4.705 C34  HYG 34 
HYG O35  O35  O 0 1 N N N 201.999 93.211 -11.804 -3.690 -1.790 -5.537 O35  HYG 35 
HYG N36  N36  N 0 1 N N N 205.327 94.458 -12.629 -1.293 -0.751 -6.665 N36  HYG 36 
HYG H1   H1   H 0 1 N N N 196.057 93.344 -14.059 -2.427 0.982  3.232  H1   HYG 37 
HYG H2   H2   H 0 1 N N N 196.231 90.603 -15.541 -1.668 -1.381 5.008  H2   HYG 38 
HYG H31A 1H3  H 0 0 N N N 193.950 91.727 -13.683 -2.073 0.219  6.858  H31A HYG 39 
HYG H32A 2H3  H 0 0 N N N 193.871 90.238 -14.486 -2.380 1.511  5.674  H32A HYG 40 
HYG H4   H4   H 0 1 N N N 195.963 89.363 -13.247 0.222  -0.056 5.963  H4   HYG 41 
HYG H5   H5   H 0 1 N N N 195.861 92.108 -11.807 -0.536 2.307  4.188  H5   HYG 42 
HYG H6   H6   H 0 1 N N N 197.958 90.886 -13.761 0.175  -0.585 3.522  H6   HYG 43 
HYG H71  1H7  H 0 1 N N N 194.234 91.431 -16.663 -3.839 -1.063 5.837  H71  HYG 44 
HYG H72  2H7  H 0 1 N N N 195.498 92.521 -16.925 -4.124 0.168  4.827  H72  HYG 45 
HYG H8   H8   H 0 1 N N N 198.169 93.617 -15.061 -3.191 -1.063 2.536  H8   HYG 46 
HYG H9   H9   H 0 1 N N N 194.761 88.840 -11.389 -0.790 2.399  6.982  H9   HYG 47 
HYG H101 1H10 H 0 0 N N N 193.300 90.283 -9.884  0.680  1.848  8.779  H101 HYG 48 
HYG H102 2H10 H 0 0 N N N 194.940 91.028 -10.143 -0.465 0.560  8.336  H102 HYG 49 
HYG H103 3H10 H 0 0 N N N 193.626 91.613 -11.082 1.228  0.469  7.797  H103 HYG 50 
HYG H11  H11  H 0 1 N N N 197.721 91.167 -10.751 1.619  2.307  4.967  H11  HYG 51 
HYG H12  H12  H 0 1 N N N 198.689 94.447 -14.196 1.560  0.672  -0.163 H12  HYG 52 
HYG H13  H13  H 0 1 N N N 198.308 94.133 -11.218 -0.615 -0.984 1.185  H13  HYG 53 
HYG H15  H15  H 0 1 N N N 196.384 96.059 -11.317 0.761  -2.846 1.078  H15  HYG 54 
HYG H16  H16  H 0 1 N N N 197.180 97.627 -12.808 2.135  -2.847 -0.974 H16  HYG 55 
HYG H17  H17  H 0 1 N N N 199.119 96.695 -11.926 -0.112 -1.794 -0.924 H17  HYG 56 
HYG H191 1H19 H 0 0 N N N 194.138 95.804 -12.195 3.032  -3.842 1.118  H191 HYG 57 
HYG H192 2H19 H 0 0 N N N 194.713 97.052 -13.182 3.699  -2.284 1.661  H192 HYG 58 
HYG H20  H20  H 0 1 N N N 193.824 95.258 -14.518 3.268  -3.721 3.394  H20  HYG 59 
HYG H21  H21  H 0 1 N N N 197.681 98.043 -14.731 3.860  -1.587 -0.102 H21  HYG 60 
HYG H24  H24  H 0 1 N N N 201.064 96.092 -16.209 1.826  1.822  -2.123 H24  HYG 61 
HYG H25  H25  H 0 1 N N N 201.750 93.698 -16.898 2.122  0.590  -4.214 H25  HYG 62 
HYG H26  H26  H 0 1 N N N 203.936 93.759 -15.555 -0.396 2.029  -5.171 H26  HYG 63 
HYG H27  H27  H 0 1 N N N 204.157 96.063 -14.109 0.060  -0.873 -4.344 H27  HYG 64 
HYG H30  H30  H 0 1 N N N 199.351 94.548 -16.832 0.790  3.637  -3.070 H30  HYG 65 
HYG H31  H31  H 0 1 N N N 202.060 92.237 -15.138 2.401  2.378  -5.628 H31  HYG 66 
HYG H32  H32  H 0 1 N N N 204.393 96.030 -16.243 1.162  1.482  -6.760 H32  HYG 67 
HYG H33  H33  H 0 1 N N N 203.743 93.193 -13.472 -2.408 0.544  -5.444 H33  HYG 68 
HYG H341 1H34 H 0 0 N N N 203.710 93.899 -10.765 -1.935 -2.351 -4.601 H341 HYG 69 
HYG H342 2H34 H 0 0 N N N 202.723 95.141 -11.324 -2.927 -1.163 -3.722 H342 HYG 70 
HYG H35  H35  H 0 1 N N N 201.503 93.181 -10.994 -4.166 -2.510 -5.101 H35  HYG 71 
HYG H361 1H36 H 0 0 N N N 205.651 93.761 -11.958 -0.711 -1.562 -6.520 H361 HYG 72 
HYG H362 2H36 H 0 0 N N N 205.470 95.411 -12.297 -2.102 -1.063 -7.180 H362 HYG 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 
HYG C1  C2   SING N N 1  
HYG C1  C6   SING N N 2  
HYG C1  O8   SING N N 3  
HYG C1  H1   SING N N 4  
HYG C2  C3   SING N N 5  
HYG C2  N7   SING N N 6  
HYG C2  H2   SING N N 7  
HYG C3  C4   SING N N 8  
HYG C3  H31A SING N N 9  
HYG C3  H32A SING N N 10 
HYG C4  C5   SING N N 11 
HYG C4  N9   SING N N 12 
HYG C4  H4   SING N N 13 
HYG C5  C6   SING N N 14 
HYG C5  O11  SING N N 15 
HYG C5  H5   SING N N 16 
HYG C6  O18  SING N N 17 
HYG C6  H6   SING N N 18 
HYG N7  H71  SING N N 19 
HYG N7  H72  SING N N 20 
HYG O8  H8   SING N N 21 
HYG N9  C10  SING N N 22 
HYG N9  H9   SING N N 23 
HYG C10 H101 SING N N 24 
HYG C10 H102 SING N N 25 
HYG C10 H103 SING N N 26 
HYG O11 H11  SING N N 27 
HYG C12 C13  SING N N 28 
HYG C12 C17  SING N N 29 
HYG C12 O29  SING N N 30 
HYG C12 H12  SING N N 31 
HYG C13 O14  SING N N 32 
HYG C13 O18  SING N N 33 
HYG C13 H13  SING N N 34 
HYG O14 C15  SING N N 35 
HYG C15 C16  SING N N 36 
HYG C15 C19  SING N N 37 
HYG C15 H15  SING N N 38 
HYG C16 C17  SING N N 39 
HYG C16 O21  SING N N 40 
HYG C16 H16  SING N N 41 
HYG C17 O22  SING N N 42 
HYG C17 H17  SING N N 43 
HYG C19 O20  SING N N 44 
HYG C19 H191 SING N N 45 
HYG C19 H192 SING N N 46 
HYG O20 H20  SING N N 47 
HYG O21 H21  SING N N 48 
HYG O22 C23  SING N N 49 
HYG C23 C24  SING N N 50 
HYG C23 O28  SING N N 51 
HYG C23 O29  SING N N 52 
HYG C24 C25  SING N N 53 
HYG C24 O30  SING N N 54 
HYG C24 H24  SING N N 55 
HYG C25 C26  SING N N 56 
HYG C25 O31  SING N N 57 
HYG C25 H25  SING N N 58 
HYG C26 C27  SING N N 59 
HYG C26 O32  SING N N 60 
HYG C26 H26  SING N N 61 
HYG C27 O28  SING N N 62 
HYG C27 C33  SING N N 63 
HYG C27 H27  SING N N 64 
HYG O30 H30  SING N N 65 
HYG O31 H31  SING N N 66 
HYG O32 H32  SING N N 67 
HYG C33 C34  SING N N 68 
HYG C33 N36  SING N N 69 
HYG C33 H33  SING N N 70 
HYG C34 O35  SING N N 71 
HYG C34 H341 SING N N 72 
HYG C34 H342 SING N N 73 
HYG O35 H35  SING N N 74 
HYG N36 H361 SING N N 75 
HYG N36 H362 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 
HYG SMILES           ACDLabs              10.04 O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO 
HYG InChI            InChI                1.02b 
InChI=1/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 
HYG InChIKey         InChI                1.02b GRRNUXAQVGOGFE-WRWUMOMGBB 
HYG SMILES_CANONICAL CACTVS               3.341 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 
HYG SMILES           CACTVS               3.341 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 
HYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@H]3[C@H](C([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 
HYG SMILES           "OpenEye OEToolkits" 1.5.0 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 
# 
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 
HYG "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3'R,3aR,4S,4'R,5'R,6R,6'S,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)
;
HYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2R,3'R,3aR,4S,4'R,5'R,6R,6'S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-methylamino-cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]pyran-2,2'-oxane]-3',4',5',7-tetrol" 
# 
