data_SRY
# 
_chem_comp.id                                    SRY 
_chem_comp.name                                  STREPTOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H39 N7 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "STREPTOMYCIN A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-25 
_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                        581.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SRY 
_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        1NTA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SRY C11  C11  C 0 1 N N R 6.651  34.161 -1.203 4.587  0.516  -0.992 C11  SRY 1  
SRY N11  N11  N 0 1 N N N 7.760  33.416 -0.486 4.893  -0.168 0.267  N11  SRY 2  
SRY CA1  CA1  C 0 1 N N N 8.902  33.432 -1.157 5.919  -1.082 0.320  CA1  SRY 3  
SRY NB1  NB1  N 0 1 N N N 9.591  34.506 -1.048 6.207  -1.724 1.501  NB1  SRY 4  
SRY NC1  NC1  N 0 1 N N N 9.292  32.429 -1.867 6.619  -1.339 -0.749 NC1  SRY 5  
SRY C21  C21  C 0 1 N N R 5.865  35.030 -0.203 3.583  -0.316 -1.793 C21  SRY 6  
SRY O21  O21  O 0 1 N N N 6.753  35.981 0.302  4.144  -1.600 -2.073 O21  SRY 7  
SRY C31  C31  C 0 1 N N S 4.712  35.791 -0.871 2.298  -0.487 -0.980 C31  SRY 8  
SRY N31  N31  N 0 1 N N N 3.930  36.635 0.064  2.605  -1.171 0.279  N31  SRY 9  
SRY CD1  CD1  C 0 1 N N N 3.954  36.163 1.265  2.739  -2.539 0.303  CD1  SRY 10 
SRY NE1  NE1  N 0 1 N N N 4.748  35.211 1.681  2.972  -3.187 1.493  NE1  SRY 11 
SRY NF1  NF1  N 0 1 N N N 3.107  36.677 2.068  2.644  -3.223 -0.803 NF1  SRY 12 
SRY C41  C41  C 0 1 N N R 3.786  34.772 -1.516 1.697  0.888  -0.680 C41  SRY 13 
SRY O41  O41  O 0 1 N N N 2.724  35.481 -2.135 0.498  0.727  0.080  O41  SRY 14 
SRY C51  C51  C 0 1 N N R 4.566  33.922 -2.559 2.701  1.719  0.122  C51  SRY 15 
SRY O51  O51  O 0 1 N N N 3.679  32.980 -3.160 3.000  1.052  1.349  O51  SRY 16 
SRY C61  C61  C 0 1 N N S 5.708  33.167 -1.847 3.986  1.891  -0.692 C61  SRY 17 
SRY O61  O61  O 0 1 N N N 6.441  32.374 -2.795 4.923  2.667  0.056  O61  SRY 18 
SRY C12  C12  C 0 1 N N R 1.451  35.087 -1.593 -0.408 1.741  -0.360 C12  SRY 19 
SRY C22  C22  C 0 1 N N S 0.436  36.009 -2.260 -1.819 1.489  0.217  C22  SRY 20 
SRY C32  C32  C 0 1 N N S -0.011 35.173 -3.379 -2.356 2.905  0.526  C32  SRY 21 
SRY O32  O32  O 0 1 N N N -1.371 34.816 -3.124 -3.532 3.172  -0.240 O32  SRY 22 
SRY CG2  CG2  C 0 1 N N N 0.141  35.947 -4.661 -2.640 3.052  1.999  CG2  SRY 23 
SRY OG2  OG2  O 0 1 N N N -0.096 35.511 -5.766 -2.014 3.848  2.657  OG2  SRY 24 
SRY C42  C42  C 0 1 N N S 0.795  33.946 -3.401 -1.207 3.844  0.099  C42  SRY 25 
SRY CH2  CH2  C 0 1 N N N 0.177  32.698 -3.951 -1.429 4.342  -1.331 CH2  SRY 26 
SRY O42  O42  O 0 1 N N N 1.203  33.777 -2.049 -0.018 3.028  0.168  O42  SRY 27 
SRY O13  O13  O 0 1 N N N -0.430 36.466 -1.371 -2.646 0.839  -0.749 O13  SRY 28 
SRY C13  C13  C 0 1 N N S 0.183  37.124 -0.318 -3.510 -0.041 -0.028 C13  SRY 29 
SRY C23  C23  C 0 1 N N S 0.101  38.634 -0.362 -4.604 -0.561 -0.964 C23  SRY 30 
SRY N23  N23  N 0 1 N N N 0.622  39.082 -1.607 -3.991 -1.318 -2.064 N23  SRY 31 
SRY CI3  CI3  C 0 1 N N N 2.032  39.369 -1.403 -3.623 -0.339 -3.096 CI3  SRY 32 
SRY C33  C33  C 0 1 N N S -1.212 39.067 -0.241 -5.544 -1.477 -0.173 C33  SRY 33 
SRY O33  O33  O 0 1 N N N -1.183 40.450 0.007  -6.479 -2.089 -1.064 O33  SRY 34 
SRY C43  C43  C 0 1 N N R -1.892 38.365 0.905  -4.708 -2.560 0.518  C43  SRY 35 
SRY O43  O43  O 0 1 N N N -3.262 38.635 0.854  -4.117 -3.410 -0.468 O43  SRY 36 
SRY C53  C53  C 0 1 N N S -1.700 36.892 0.779  -3.606 -1.889 1.342  C53  SRY 37 
SRY O53  O53  O 0 1 N N N -0.327 36.633 0.835  -2.752 -1.136 0.484  O53  SRY 38 
SRY C63  C63  C 0 1 N N N -2.366 36.138 1.947  -2.786 -2.961 2.063  C63  SRY 39 
SRY O63  O63  O 0 1 N N N -2.278 36.930 3.126  -1.817 -2.333 2.904  O63  SRY 40 
SRY H11  H11  H 0 1 N N N 7.096  34.807 -1.974 5.502  0.638  -1.571 H11  SRY 41 
SRY HN11 1HN1 H 0 0 N N N 7.642  32.962 0.397  4.372  0.023  1.062  HN11 SRY 42 
SRY HB11 1HB1 H 0 0 N N N 10.434 34.440 -1.581 5.686  -1.532 2.297  HB11 SRY 43 
SRY HB12 2HB1 H 0 0 N N N 9.323  35.301 -0.504 6.931  -2.369 1.539  HB12 SRY 44 
SRY HC11 1HC1 H 0 0 N N N 8.623  31.687 -1.826 7.343  -1.984 -0.711 HC11 SRY 45 
SRY H21  H21  H 0 1 N N N 5.442  34.373 0.571  3.355  0.193  -2.729 H21  SRY 46 
SRY HO21 1HO2 H 0 0 N N N 6.955  35.777 1.208  4.950  -1.447 -2.586 HO21 SRY 47 
SRY H31  H31  H 0 1 N N N 5.155  36.477 -1.608 1.583  -1.080 -1.550 H31  SRY 48 
SRY HN31 1HN3 H 0 0 N N N 3.444  37.467 -0.203 2.714  -0.659 1.095  HN31 SRY 49 
SRY HE11 1HE1 H 0 0 N N N 4.611  34.989 2.646  3.043  -2.678 2.316  HE11 SRY 50 
SRY HE12 2HE1 H 0 0 N N N 5.420  34.755 1.097  3.067  -4.152 1.510  HE12 SRY 51 
SRY HF11 1HF1 H 0 0 N N N 2.549  37.386 1.637  2.738  -4.188 -0.786 HF11 SRY 52 
SRY H41  H41  H 0 1 N N N 3.385  34.081 -0.760 1.469  1.397  -1.616 H41  SRY 53 
SRY H51  H51  H 0 1 N N N 4.984  34.580 -3.335 2.273  2.698  0.335  H51  SRY 54 
SRY HO51 1HO5 H 0 0 N N N 3.482  33.252 -4.049 3.634  1.608  1.822  HO51 SRY 55 
SRY H61  H61  H 0 1 N N N 5.274  32.511 -1.078 3.757  2.400  -1.628 H61  SRY 56 
SRY HO61 1HO6 H 0 0 N N N 6.603  32.886 -3.579 4.506  3.523  0.224  HO61 SRY 57 
SRY H12  H12  H 0 1 N N N 1.409  35.136 -0.495 -0.444 1.773  -1.449 H12  SRY 58 
SRY H22  H22  H 0 1 N N N 0.778  36.974 -2.663 -1.758 0.894  1.129  H22  SRY 59 
SRY HO32 2HO3 H 0 0 N N N -1.508 34.737 -2.187 -3.786 4.086  -0.054 HO32 SRY 60 
SRY HG21 1HG2 H 0 0 N N N 0.487  36.968 -4.590 -3.402 2.447  2.465  HG21 SRY 61 
SRY H42  H42  H 0 1 N N N 1.611  34.087 -4.125 -1.129 4.687  0.785  H42  SRY 62 
SRY HH21 1HH2 H 0 0 N N N 0.025  32.810 -5.035 -1.519 3.488  -2.003 HH21 SRY 63 
SRY HH22 2HH2 H 0 0 N N N 0.844  31.844 -3.761 -2.343 4.934  -1.372 HH22 SRY 64 
SRY HH23 3HH2 H 0 0 N N N -0.792 32.523 -3.462 -0.583 4.957  -1.637 HH23 SRY 65 
SRY H13  H13  H 0 1 N N N 1.262  36.926 -0.395 -3.969 0.500  0.800  H13  SRY 66 
SRY H23  H23  H 0 1 N N N 0.682  39.044 0.477  -5.168 0.279  -1.369 H23  SRY 67 
SRY HN23 3HN2 H 0 0 N N N 0.510  38.374 -2.304 -4.717 -1.896 -2.458 HN23 SRY 68 
SRY HI31 1HI3 H 0 0 N N N 2.537  39.442 -2.378 -2.918 0.381  -2.680 HI31 SRY 69 
SRY HI32 2HI3 H 0 0 N N N 2.138  40.322 -0.864 -3.162 -0.855 -3.938 HI32 SRY 70 
SRY HI33 3HI3 H 0 0 N N N 2.489  38.561 -0.813 -4.517 0.184  -3.436 HI33 SRY 71 
SRY H33  H33  H 0 1 N N N -1.770 38.844 -1.162 -6.081 -0.893 0.575  H33  SRY 72 
SRY HO33 3HO3 H 0 0 N N N -1.176 40.604 0.944  -7.049 -2.655 -0.526 HO33 SRY 73 
SRY H43  H43  H 0 1 N N N -1.462 38.719 1.854  -5.347 -3.152 1.174  H43  SRY 74 
SRY HO43 3HO4 H 0 0 N N N -3.606 38.696 1.737  -3.601 -4.074 0.009  HO43 SRY 75 
SRY H53  H53  H 0 1 N N N -2.151 36.556 -0.166 -4.058 -1.223 2.077  H53  SRY 76 
SRY H631 1H63 H 0 0 N N N -3.423 35.949 1.708  -3.449 -3.578 2.670  H631 SRY 77 
SRY H632 2H63 H 0 0 N N N -1.853 35.178 2.108  -2.279 -3.586 1.328  H632 SRY 78 
SRY HO63 3HO6 H 0 0 N N N -2.258 36.363 3.888  -1.271 -3.039 3.277  HO63 SRY 79 
# 
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 
SRY C11 N11  SING N N 1  
SRY C11 C21  SING N N 2  
SRY C11 C61  SING N N 3  
SRY C11 H11  SING N N 4  
SRY N11 CA1  SING N N 5  
SRY N11 HN11 SING N N 6  
SRY CA1 NB1  SING N N 7  
SRY CA1 NC1  DOUB N N 8  
SRY NB1 HB11 SING N N 9  
SRY NB1 HB12 SING N N 10 
SRY NC1 HC11 SING N N 11 
SRY C21 O21  SING N N 12 
SRY C21 C31  SING N N 13 
SRY C21 H21  SING N N 14 
SRY O21 HO21 SING N N 15 
SRY C31 N31  SING N N 16 
SRY C31 C41  SING N N 17 
SRY C31 H31  SING N N 18 
SRY N31 CD1  SING N N 19 
SRY N31 HN31 SING N N 20 
SRY CD1 NE1  SING N N 21 
SRY CD1 NF1  DOUB N N 22 
SRY NE1 HE11 SING N N 23 
SRY NE1 HE12 SING N N 24 
SRY NF1 HF11 SING N N 25 
SRY C41 O41  SING N N 26 
SRY C41 C51  SING N N 27 
SRY C41 H41  SING N N 28 
SRY O41 C12  SING N N 29 
SRY C51 O51  SING N N 30 
SRY C51 C61  SING N N 31 
SRY C51 H51  SING N N 32 
SRY O51 HO51 SING N N 33 
SRY C61 O61  SING N N 34 
SRY C61 H61  SING N N 35 
SRY O61 HO61 SING N N 36 
SRY C12 C22  SING N N 37 
SRY C12 O42  SING N N 38 
SRY C12 H12  SING N N 39 
SRY C22 C32  SING N N 40 
SRY C22 O13  SING N N 41 
SRY C22 H22  SING N N 42 
SRY C32 O32  SING N N 43 
SRY C32 CG2  SING N N 44 
SRY C32 C42  SING N N 45 
SRY O32 HO32 SING N N 46 
SRY CG2 OG2  DOUB N N 47 
SRY CG2 HG21 SING N N 48 
SRY C42 CH2  SING N N 49 
SRY C42 O42  SING N N 50 
SRY C42 H42  SING N N 51 
SRY CH2 HH21 SING N N 52 
SRY CH2 HH22 SING N N 53 
SRY CH2 HH23 SING N N 54 
SRY O13 C13  SING N N 55 
SRY C13 C23  SING N N 56 
SRY C13 O53  SING N N 57 
SRY C13 H13  SING N N 58 
SRY C23 N23  SING N N 59 
SRY C23 C33  SING N N 60 
SRY C23 H23  SING N N 61 
SRY N23 CI3  SING N N 62 
SRY N23 HN23 SING N N 63 
SRY CI3 HI31 SING N N 64 
SRY CI3 HI32 SING N N 65 
SRY CI3 HI33 SING N N 66 
SRY C33 O33  SING N N 67 
SRY C33 C43  SING N N 68 
SRY C33 H33  SING N N 69 
SRY O33 HO33 SING N N 70 
SRY C43 O43  SING N N 71 
SRY C43 C53  SING N N 72 
SRY C43 H43  SING N N 73 
SRY O43 HO43 SING N N 74 
SRY C53 O53  SING N N 75 
SRY C53 C63  SING N N 76 
SRY C53 H53  SING N N 77 
SRY C63 O63  SING N N 78 
SRY C63 H631 SING N N 79 
SRY C63 H632 SING N N 80 
SRY O63 HO63 SING N N 81 
# 
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 
SRY SMILES           ACDLabs              10.04 O=CC3(O)C(OC1OC(C(O)C(O)C1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H])N)C(O)C2O)OC3C 
SRY InChI            InChI                1.02b 
;InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2/b22-19-,24-20-
;
SRY InChIKey         InChI                1.02b UCSJYZPVAKXKNQ-BIARMGIMDQ 
SRY SMILES_CANONICAL CACTVS               3.341 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N 
SRY SMILES           CACTVS               3.341 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N 
SRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H](O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O 
SRY SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC1C(C(C(C(C1O)O)OC2C(C(C(O2)C)(C=O)O)OC3C(C(C(C(O3)CO)O)O)NC)NC(=N[H])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 
SRY "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" 
SRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-oxan-2-yl]oxy-4-hydroxy-4-methanoyl-5-methyl-oxolan-2-yl]oxy-2,5,6-trihydroxy-cyclohexyl]guanidine 
# 
