data_OI9
# 
_chem_comp.id                                    OI9 
_chem_comp.name                                  "Streptothricin F" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H34 N8 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-03 
_chem_comp.pdbx_modified_date                    2023-04-14 
_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                        502.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OI9 
_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        7UVX 
_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 
OI9 N10 N1  N 0 1 N N N 248.045 185.637 179.746 1.371  1.927  1.419  N10 OI9 1  
OI9 C17 C1  C 0 1 N N R 244.715 186.909 182.778 -1.574 -1.365 -0.489 C17 OI9 2  
OI9 C18 C2  C 0 1 N N S 244.268 187.576 184.089 -2.764 -1.659 -1.409 C18 OI9 3  
OI9 C19 C3  C 0 1 N N R 246.244 186.785 182.729 -1.512 0.139  -0.213 C19 OI9 4  
OI9 C20 C4  C 0 1 N N R 244.965 186.952 185.306 -4.044 -1.134 -0.752 C20 OI9 5  
OI9 C21 C5  C 0 1 N N R 246.477 186.790 185.074 -3.886 0.361  -0.466 C21 OI9 6  
OI9 C22 C6  C 0 1 N N S 249.318 186.048 179.227 2.181  2.830  0.614  C22 OI9 7  
OI9 C23 C7  C 0 1 N N S 249.820 187.016 180.293 1.044  3.560  -0.172 C23 OI9 8  
OI9 C24 C8  C 0 1 N N R 250.479 185.184 178.829 2.983  3.910  1.296  C24 OI9 9  
OI9 C25 C9  C 0 1 N N N 247.808 186.354 180.903 0.313  1.583  0.585  C25 OI9 10 
OI9 C26 C10 C 0 1 N N N 247.172 186.037 186.201 -5.138 0.880  0.245  C26 OI9 11 
OI9 C27 C11 C 0 1 N N N 251.436 186.209 178.170 3.375  4.973  0.267  C27 OI9 12 
OI9 C28 C12 C 0 1 N N N 250.410 188.155 179.533 1.747  4.097  -1.384 C28 OI9 13 
OI9 C29 C13 C 0 1 N N N 243.475 187.036 180.624 0.742  -2.117 -0.393 C29 OI9 14 
OI9 C30 C14 C 0 1 N N N 243.121 188.015 179.517 2.017  -2.561 -1.062 C30 OI9 15 
OI9 C31 C15 C 0 1 N N S 243.832 187.673 178.196 3.074  -2.861 0.003  C31 OI9 16 
OI9 C32 C16 C 0 1 N N N 243.041 185.659 185.786 -5.558 -1.998 0.879  C32 OI9 17 
OI9 C33 C17 C 0 1 N N N 243.580 188.729 177.100 4.404  -3.191 -0.677 C33 OI9 18 
OI9 C34 C18 C 0 1 N N N 244.018 188.310 175.688 5.490  -3.368 0.386  C34 OI9 19 
OI9 C35 C19 C 0 1 N N N 244.224 189.485 174.734 6.820  -3.699 -0.295 C35 OI9 20 
OI9 N09 N2  N 0 1 N N N 246.633 186.119 181.508 -0.411 0.421  0.712  N09 OI9 21 
OI9 N11 N3  N 0 1 N N N 244.236 187.627 181.619 -0.335 -1.797 -1.139 N11 OI9 22 
OI9 N12 N4  N 0 1 N N N 248.749 187.198 181.316 0.085  2.486  -0.340 N12 OI9 23 
OI9 N13 N5  N 0 1 N N N 251.201 187.646 178.494 2.936  4.702  -1.093 N13 OI9 24 
OI9 N14 N6  N 0 1 N N N 243.365 186.364 177.732 2.640  -4.006 0.814  N14 OI9 25 
OI9 N15 N7  N 0 1 N N N 242.443 184.701 185.005 -5.843 -2.648 2.025  N15 OI9 26 
OI9 N16 N8  N 0 1 N N N 244.503 189.002 173.387 7.863  -3.869 0.726  N16 OI9 27 
OI9 O01 O1  O 0 1 N N N 246.713 186.063 183.866 -2.744 0.567  0.369  O01 OI9 28 
OI9 O02 O2  O 0 1 N N N 244.392 185.676 185.576 -4.277 -1.844 0.493  O02 OI9 29 
OI9 O03 O3  O 0 1 N N N 244.591 188.964 184.041 -2.569 -1.006 -2.665 O03 OI9 30 
OI9 O04 O4  O 0 1 N N N 251.134 184.600 179.949 2.195  4.510  2.326  O04 OI9 31 
OI9 O05 O5  O 0 1 N N N 248.485 185.712 185.780 -5.041 2.297  0.407  O05 OI9 32 
OI9 O06 O6  O 0 1 N N N 250.231 189.343 179.783 1.304  4.003  -2.509 O06 OI9 33 
OI9 O07 O7  O 0 1 N N N 243.123 185.861 180.617 0.684  -2.046 0.816  O07 OI9 34 
OI9 O08 O8  O 0 1 N N N 242.440 186.393 186.560 -6.457 -1.551 0.194  O08 OI9 35 
OI9 H1  H1  H 0 1 N N N 247.437 184.953 179.342 1.535  1.630  2.328  H1  OI9 36 
OI9 H2  H2  H 0 1 N N N 244.297 185.892 182.762 -1.699 -1.903 0.451  H2  OI9 37 
OI9 H3  H3  H 0 1 N N N 243.182 187.443 184.199 -2.848 -2.734 -1.564 H3  OI9 38 
OI9 H4  H4  H 0 1 N N N 246.668 187.800 182.739 -1.346 0.674  -1.149 H4  OI9 39 
OI9 H5  H5  H 0 1 N N N 244.817 187.618 186.169 -4.889 -1.290 -1.424 H5  OI9 40 
OI9 H6  H6  H 0 1 N N N 246.924 187.792 184.997 -3.752 0.899  -1.405 H6  OI9 41 
OI9 H7  H7  H 0 1 N N N 249.103 186.673 178.348 2.809  2.262  -0.072 H7  OI9 42 
OI9 H8  H8  H 0 1 N N N 250.655 186.510 180.799 0.616  4.365  0.426  H8  OI9 43 
OI9 H9  H9  H 0 1 N N N 250.169 184.428 178.093 3.882  3.475  1.732  H9  OI9 44 
OI9 H10 H10 H 0 1 N N N 247.216 186.671 187.099 -6.019 0.643  -0.352 H10 OI9 45 
OI9 H11 H11 H 0 1 N N N 246.617 185.115 186.430 -5.223 0.407  1.223  H11 OI9 46 
OI9 H12 H12 H 0 1 N N N 251.349 186.094 177.080 2.952  5.928  0.580  H12 OI9 47 
OI9 H13 H13 H 0 1 N N N 243.419 189.027 179.829 1.826  -3.461 -1.648 H13 OI9 48 
OI9 H14 H14 H 0 1 N N N 242.034 187.987 179.353 2.377  -1.770 -1.719 H14 OI9 49 
OI9 H15 H15 H 0 1 N N N 244.914 187.626 178.388 3.200  -1.989 0.644  H15 OI9 50 
OI9 H16 H16 H 0 1 N N N 244.130 189.642 177.372 4.300  -4.114 -1.248 H16 OI9 51 
OI9 H17 H17 H 0 1 N N N 242.502 188.944 177.074 4.681  -2.378 -1.348 H17 OI9 52 
OI9 H18 H18 H 0 1 N N N 243.245 187.652 175.266 5.593  -2.446 0.957  H18 OI9 53 
OI9 H19 H19 H 0 1 N N N 244.966 187.758 175.768 5.213  -4.182 1.056  H19 OI9 54 
OI9 H20 H20 H 0 1 N N N 245.072 190.092 175.084 6.717  -4.621 -0.866 H20 OI9 55 
OI9 H21 H21 H 0 1 N N N 243.313 190.102 174.717 7.097  -2.885 -0.965 H21 OI9 56 
OI9 H22 H22 H 0 1 N N N 246.004 185.458 181.098 -0.193 -0.213 1.414  H22 OI9 57 
OI9 H23 H23 H 0 1 N N N 244.465 188.597 181.531 -0.289 -1.854 -2.106 H23 OI9 58 
OI9 H24 H24 H 0 1 N N N 243.529 185.680 178.443 1.797  -3.790 1.324  H24 OI9 59 
OI9 H25 H25 H 0 1 N N N 242.386 186.411 177.533 2.516  -4.828 0.242  H25 OI9 60 
OI9 H27 H27 H 0 1 N N N 241.453 184.568 185.047 -6.766 -2.758 2.303  H27 OI9 61 
OI9 H28 H28 H 0 1 N N N 242.998 184.136 184.394 -5.126 -3.004 2.571  H28 OI9 62 
OI9 H29 H29 H 0 1 N N N 244.636 189.781 172.774 8.752  -4.088 0.302  H29 OI9 63 
OI9 H30 H30 H 0 1 N N N 245.332 188.442 173.399 7.933  -3.050 1.311  H30 OI9 64 
OI9 H32 H32 H 0 1 N N N 244.317 189.382 184.849 -3.286 -1.149 -3.298 H32 OI9 65 
OI9 H33 H33 H 0 1 N N N 250.556 183.969 180.361 2.649  5.215  2.808  H33 OI9 66 
OI9 H34 H34 H 0 1 N N N 248.933 185.241 186.473 -5.802 2.695  0.852  H34 OI9 67 
OI9 H26 H26 H 0 1 N N N 252.460 185.959 178.484 4.460  5.067  0.266  H26 OI9 68 
OI9 H31 H31 H 0 1 N N N 251.656 188.317 177.908 3.515  4.962  -1.826 H31 OI9 69 
# 
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 
OI9 N16 C35 SING N N 1  
OI9 C35 C34 SING N N 2  
OI9 C34 C33 SING N N 3  
OI9 C33 C31 SING N N 4  
OI9 N14 C31 SING N N 5  
OI9 C27 N13 SING N N 6  
OI9 C27 C24 SING N N 7  
OI9 C31 C30 SING N N 8  
OI9 N13 C28 SING N N 9  
OI9 C24 C22 SING N N 10 
OI9 C24 O04 SING N N 11 
OI9 C22 N10 SING N N 12 
OI9 C22 C23 SING N N 13 
OI9 C30 C29 SING N N 14 
OI9 C28 O06 DOUB N N 15 
OI9 C28 C23 SING N N 16 
OI9 N10 C25 SING N N 17 
OI9 C23 N12 SING N N 18 
OI9 O07 C29 DOUB N N 19 
OI9 C29 N11 SING N N 20 
OI9 C25 N12 DOUB N N 21 
OI9 C25 N09 SING N N 22 
OI9 N09 C19 SING N N 23 
OI9 N11 C17 SING N N 24 
OI9 C19 C17 SING N N 25 
OI9 C19 O01 SING N N 26 
OI9 C17 C18 SING N N 27 
OI9 O01 C21 SING N N 28 
OI9 O03 C18 SING N N 29 
OI9 C18 C20 SING N N 30 
OI9 N15 C32 SING N N 31 
OI9 C21 C20 SING N N 32 
OI9 C21 C26 SING N N 33 
OI9 C20 O02 SING N N 34 
OI9 O02 C32 SING N N 35 
OI9 O05 C26 SING N N 36 
OI9 C32 O08 DOUB N N 37 
OI9 N10 H1  SING N N 38 
OI9 C17 H2  SING N N 39 
OI9 C18 H3  SING N N 40 
OI9 C19 H4  SING N N 41 
OI9 C20 H5  SING N N 42 
OI9 C21 H6  SING N N 43 
OI9 C22 H7  SING N N 44 
OI9 C23 H8  SING N N 45 
OI9 C24 H9  SING N N 46 
OI9 C26 H10 SING N N 47 
OI9 C26 H11 SING N N 48 
OI9 C27 H12 SING N N 49 
OI9 C30 H13 SING N N 50 
OI9 C30 H14 SING N N 51 
OI9 C31 H15 SING N N 52 
OI9 C33 H16 SING N N 53 
OI9 C33 H17 SING N N 54 
OI9 C34 H18 SING N N 55 
OI9 C34 H19 SING N N 56 
OI9 C35 H20 SING N N 57 
OI9 C35 H21 SING N N 58 
OI9 N09 H22 SING N N 59 
OI9 N11 H23 SING N N 60 
OI9 N14 H24 SING N N 61 
OI9 N14 H25 SING N N 62 
OI9 N15 H27 SING N N 63 
OI9 N15 H28 SING N N 64 
OI9 N16 H29 SING N N 65 
OI9 N16 H30 SING N N 66 
OI9 O03 H32 SING N N 67 
OI9 O04 H33 SING N N 68 
OI9 O05 H34 SING N N 69 
OI9 C27 H26 SING N N 70 
OI9 N13 H31 SING N N 71 
# 
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 
OI9 SMILES           ACDLabs              12.01 "NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O"                                                                                                                                                                                      
OI9 InChI            InChI                1.03  "InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1" 
OI9 InChIKey         InChI                1.03  NRAUADCLPJTGSF-VLSXYIQESA-N                                                                                                                                                                                                                           
OI9 SMILES_CANONICAL CACTVS               3.385 "NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O"                                                                                                                                                
OI9 SMILES           CACTVS               3.385 "NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)CNC3=O"                                                                                                                                                            
OI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O"                                                                                                                                         
OI9 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)O"                                                                                                                                                                                 
# 
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 
OI9 "SYSTEMATIC NAME" ACDLabs              12.01 "4-O-carbamoyl-2-deoxy-2-[(3S)-3,6-diaminohexanamido]-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine"                                                                                   
OI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-1,3~{a},5,6,7,7~{a}-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OI9 "Create component" 2022-05-03 RCSB 
OI9 "Initial release"  2023-04-19 RCSB 
# 
