data_SSL
# 
_chem_comp.id                                    SSL 
_chem_comp.name                                  "(3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 N6 O12 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        596.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SSL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
SSL OR   OR   O 0  1 N N N 2.851  5.488  45.060 0.440  -2.430 3.836  OR   SSL 1  
SSL ND   ND   N 0  1 N N N 3.755  6.063  44.311 0.531  -2.370 2.393  ND   SSL 2  
SSL CE   CE   C 0  1 N N N 3.986  7.504  44.701 0.105  -1.053 1.896  CE   SSL 3  
SSL CE1  CE1  C 0  1 N N N 5.467  7.922  44.539 -1.401 -0.903 2.234  CE1  SSL 4  
SSL CE2  CE2  C 0  1 N N N 3.726  7.756  46.215 0.821  0.157  2.531  CE2  SSL 5  
SSL CF   CF   C 0  1 N N N 3.033  8.460  43.940 0.223  -1.015 0.349  CF   SSL 6  
SSL CB   CB   C 0  1 N N N 2.916  8.231  42.418 1.572  -1.503 -0.216 CB   SSL 7  
SSL OR2  OR2  O 0  1 N N N 4.121  8.567  41.729 1.482  -1.716 -1.638 OR2  SSL 8  
SSL CG   CG   C 0  1 N N N 4.180  9.907  41.285 1.436  -0.510 -2.397 CG   SSL 9  
SSL C2   C2   C 0  1 N N N 3.097  10.149 40.193 2.634  0.385  -2.068 C2   SSL 10 
SSL N1   N1   N 0  1 N N N 2.775  11.597 40.025 2.468  1.671  -2.717 N1   SSL 11 
SSL CB1  CB1  C 0  1 Y N N 1.652  12.153 40.738 3.525  2.450  -3.137 CB1  SSL 12 
SSL CB6  CB6  C 0  1 Y N N 1.575  11.859 42.114 4.480  2.910  -2.204 CB6  SSL 13 
SSL CB5  CB5  C 0  1 Y N N 0.473  12.256 42.879 5.559  3.699  -2.603 CB5  SSL 14 
SSL CB4  CB4  C 0  1 Y N N -0.554 12.998 42.284 5.709  4.048  -3.945 CB4  SSL 15 
SSL NA1  NA1  N 0  1 N N N -1.716 13.356 43.044 6.791  4.839  -4.345 NA1  SSL 16 
SSL NA2  NA2  N 1  1 N N N -2.889 13.435 42.220 6.538  6.063  -4.307 NA2  SSL 17 
SSL NA3  NA3  N -1 1 N N N -4.013 13.541 41.425 6.313  7.181  -4.274 NA3  SSL 18 
SSL CB3  CB3  C 0  1 Y N N -0.458 13.354 40.929 4.780  3.608  -4.888 CB3  SSL 19 
SSL CB2  CB2  C 0  1 Y N N 0.642  12.956 40.125 3.702  2.819  -4.489 CB2  SSL 20 
SSL NN1  NN1  N 1  1 N N N 0.667  13.340 38.810 2.769  2.382  -5.472 NN1  SSL 21 
SSL ON1  ON1  O -1 1 N N N 1.627  13.097 38.038 2.946  2.720  -6.666 ON1  SSL 22 
SSL ON2  ON2  O 0  1 N N N -0.280 13.988 38.297 1.801  1.672  -5.114 ON2  SSL 23 
SSL CA   CA   C 0  1 N N N 1.805  9.391  40.617 2.694  0.585  -0.551 CA   SSL 24 
SSL OR1  OR1  O 0  1 N N N 1.810  9.044  41.997 2.678  -0.667 0.130  OR1  SSL 25 
SSL C1   C1   C 0  1 N N N 3.541  9.529  38.845 3.935  -0.253 -2.575 C1   SSL 26 
SSL O2   O2   O 0  1 N N N 2.488  9.430  37.905 3.831  -0.425 -3.975 O2   SSL 27 
SSL PA   PA   P 0  1 N N S 2.599  8.521  36.573 5.058  -1.081 -4.805 PA   SSL 28 
SSL O1A  O1A  O 0  1 N N N 3.206  7.230  36.964 5.363  -2.479 -4.051 O1A  SSL 29 
SSL O2A  O2A  O 0  1 N N N 1.294  8.538  35.871 4.831  -1.212 -6.283 O2A  SSL 30 
SSL O3A  O3A  O 0  1 N N N 3.681  9.356  35.698 6.311  -0.146 -4.396 O3A  SSL 31 
SSL PB   PB   P 0  1 N N N 4.399  8.759  34.371 7.885  -0.271 -4.741 PB   SSL 32 
SSL O1B  O1B  O 0  1 N N N 5.826  8.670  34.754 8.502  1.097  -4.142 O1B  SSL 33 
SSL O2B  O2B  O 0  1 N N N 3.724  7.454  34.197 7.936  -0.041 -6.340 O2B  SSL 34 
SSL O3B  O3B  O 0  1 N N N 4.098  9.754  33.317 8.534  -1.533 -4.253 O3B  SSL 35 
SSL CR1  CR1  C 0  1 N N N 2.601  6.743  42.168 1.844  -2.900 0.373  CR1  SSL 36 
SSL CC   CC   C 0  1 N N N 3.567  5.739  42.851 1.773  -2.997 1.919  CC   SSL 37 
SSL CC1  CC1  C 0  1 N N N 2.946  4.331  42.629 3.071  -2.470 2.565  CC1  SSL 38 
SSL CC2  CC2  C 0  1 N N N 4.923  5.612  42.110 1.687  -4.504 2.271  CC2  SSL 39 
SSL HOR  HOR  H 0  1 N N N 2.215  5.052  44.487 -0.438 -2.840 3.926  HOR  SSL 40 
SSL H1CE H1CE H 0  0 N N N 5.764  8.014  43.504 -1.975 -1.731 1.808  H1CE SSL 41 
SSL H2CE H2CE H 0  0 N N N 5.644  8.898  44.994 -1.553 -0.899 3.318  H2CE SSL 42 
SSL H3CE H3CE H 0  0 N N N 6.115  7.190  45.026 -1.794 0.034  1.828  H3CE SSL 43 
SSL H4CE H4CE H 0  0 N N N 2.683  7.571  46.473 0.563  1.078  1.999  H4CE SSL 44 
SSL H5CE H5CE H 0  0 N N N 4.359  7.103  46.819 0.527  0.270  3.579  H5CE SSL 45 
SSL H6CE H6CE H 0  0 N N N 3.944  8.792  46.476 1.906  0.026  2.489  H6CE SSL 46 
SSL HACF HACF H 0  0 N N N 2.031  8.335  44.357 0.002  0.003  0.006  HACF SSL 47 
SSL HBCF HBCF H 0  0 N N N 3.326  9.492  44.130 -0.570 -1.640 -0.090 HBCF SSL 48 
SSL HACG HACG H 0  0 N N N 4.018  10.555 42.142 0.483  0.001  -2.215 HACG SSL 49 
SSL HBCG HBCG H 0  0 N N N 5.179  10.116 40.901 1.438  -0.786 -3.458 HBCG SSL 50 
SSL HN1  HN1  H 0  1 N N N 3.590  12.180 40.154 1.526  1.999  -2.865 HN1  SSL 51 
SSL HB6  HB6  H 0  1 N N N 2.364  11.308 42.594 4.374  2.643  -1.155 HB6  SSL 52 
SSL HB5  HB5  H 0  1 N N N 0.402  12.008 43.929 6.277  4.037  -1.861 HB5  SSL 53 
SSL HB3  HB3  H 0  1 N N N -1.268 13.941 40.517 4.903  3.883  -5.934 HB3  SSL 54 
SSL H1CA H1CA H 0  0 N N N 1.672  8.474  40.041 3.616  1.106  -0.266 H1CA SSL 55 
SSL H2CA H2CA H 0  0 N N N 0.929  10.010 40.420 1.868  1.210  -0.191 H2CA SSL 56 
SSL H11  H11  H 0  1 N N N 4.319  10.148 38.392 4.078  -1.222 -2.100 H11  SSL 57 
SSL H12  H12  H 0  1 N N N 3.956  8.537  39.030 4.776  0.399  -2.350 H12  SSL 58 
SSL HACR HACR H 0  0 N N N 1.593  6.558  42.544 1.121  -3.605 -0.065 HACR SSL 59 
SSL HBCR HBCR H 0  0 N N N 2.586  6.554  41.092 2.830  -3.250 0.034  HBCR SSL 60 
SSL H1CC H1CC H 0  0 N N N 1.933  4.280  43.031 3.049  -1.378 2.638  H1CC SSL 61 
SSL H2CC H2CC H 0  0 N N N 2.884  4.099  41.565 3.193  -2.879 3.573  H2CC SSL 62 
SSL H3CC H3CC H 0  0 N N N 3.555  3.568  43.119 3.942  -2.758 1.969  H3CC SSL 63 
SSL H4CC H4CC H 0  0 N N N 4.768  5.299  41.078 1.345  -4.639 3.302  H4CC SSL 64 
SSL H5CC H5CC H 0  0 N N N 5.470  6.544  42.075 0.986  -5.015 1.605  H5CC SSL 65 
SSL H6CC H6CC H 0  0 N N N 5.550  4.872  42.611 2.668  -4.979 2.169  H6CC SSL 66 
SSL HO1  HO1  H 0  1 N N N 3.336  6.694  36.191 6.009  -3.102 -4.448 HO1  SSL 67 
SSL HO2  HO2  H 0  1 N N N 6.364  8.651  33.971 9.475  1.223  -4.149 HO2  SSL 68 
SSL HO3  HO3  H 0  1 N N N 3.579  7.293  33.272 8.792  -0.147 -6.808 HO3  SSL 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 
SSL OR  ND   SING N N 1  
SSL OR  HOR  SING N N 2  
SSL ND  CE   SING N N 3  
SSL ND  CC   SING N N 4  
SSL CE  CE1  SING N N 5  
SSL CE  CE2  SING N N 6  
SSL CE  CF   SING N N 7  
SSL CE1 H1CE SING N N 8  
SSL CE1 H2CE SING N N 9  
SSL CE1 H3CE SING N N 10 
SSL CE2 H4CE SING N N 11 
SSL CE2 H5CE SING N N 12 
SSL CE2 H6CE SING N N 13 
SSL CF  CB   SING N N 14 
SSL CF  HACF SING N N 15 
SSL CF  HBCF SING N N 16 
SSL CB  OR2  SING N N 17 
SSL CB  OR1  SING N N 18 
SSL CB  CR1  SING N N 19 
SSL OR2 CG   SING N N 20 
SSL CG  C2   SING N N 21 
SSL CG  HACG SING N N 22 
SSL CG  HBCG SING N N 23 
SSL C2  N1   SING N N 24 
SSL C2  CA   SING N N 25 
SSL C2  C1   SING N N 26 
SSL N1  CB1  SING N N 27 
SSL N1  HN1  SING N N 28 
SSL CB1 CB6  DOUB Y N 29 
SSL CB1 CB2  SING Y N 30 
SSL CB6 CB5  SING Y N 31 
SSL CB6 HB6  SING N N 32 
SSL CB5 CB4  DOUB Y N 33 
SSL CB5 HB5  SING N N 34 
SSL CB4 NA1  SING N N 35 
SSL CB4 CB3  SING Y N 36 
SSL NA1 NA2  DOUB N N 37 
SSL NA2 NA3  DOUB N N 38 
SSL CB3 CB2  DOUB Y N 39 
SSL CB3 HB3  SING N N 40 
SSL CB2 NN1  SING N N 41 
SSL NN1 ON1  SING N N 42 
SSL NN1 ON2  DOUB N N 43 
SSL CA  OR1  SING N N 44 
SSL CA  H1CA SING N N 45 
SSL CA  H2CA SING N N 46 
SSL C1  O2   SING N N 47 
SSL C1  H11  SING N N 48 
SSL C1  H12  SING N N 49 
SSL O2  PA   SING N N 50 
SSL PA  O1A  SING N N 51 
SSL PA  O2A  DOUB N N 52 
SSL PA  O3A  SING N N 53 
SSL O3A PB   SING N N 54 
SSL PB  O1B  SING N N 55 
SSL PB  O2B  SING N N 56 
SSL PB  O3B  DOUB N N 57 
SSL CR1 CC   SING N N 58 
SSL CR1 HACR SING N N 59 
SSL CR1 HBCR SING N N 60 
SSL CC  CC1  SING N N 61 
SSL CC  CC2  SING N N 62 
SSL CC1 H1CC SING N N 63 
SSL CC1 H2CC SING N N 64 
SSL CC1 H3CC SING N N 65 
SSL CC2 H4CC SING N N 66 
SSL CC2 H5CC SING N N 67 
SSL CC2 H6CC SING N N 68 
SSL HO1 O1A  SING N N 69 
SSL HO2 O1B  SING N N 70 
SSL HO3 O2B  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 
SSL SMILES           ACDLabs              10.04 "[O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NC2(COC3(OC2)CC(N(O)C(C)(C)C3)(C)C)COP(=O)(O)OP(=O)(O)O"                                                                                                    
SSL SMILES_CANONICAL CACTVS               3.341 "CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P@@](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-]"                                                                                                 
SSL SMILES           CACTVS               3.341 "CC1(C)CC2(CC(C)(C)N1O)OCC(CO2)(CO[P](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-]"                                                                                                   
SSL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC2(CC(N1O)(C)C)OCC(CO2)(CO[P@](=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C"                                                                                                    
SSL SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(CC2(CC(N1O)(C)C)OCC(CO2)(COP(=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-])N=[N+]=[N-])C"                                                                                                       
SSL InChI            InChI                1.03  "InChI=1S/C19H30N6O12P2/c1-16(2)8-19(9-17(3,4)25(16)28)34-10-18(11-35-19,12-36-39(32,33)37-38(29,30)31)21-14-6-5-13(22-23-20)7-15(14)24(26)27/h5-7,21,28H,8-12H2,1-4H3,(H,32,33)(H2,29,30,31)" 
SSL InChIKey         InChI                1.03  WKWZPCCUQXPSMM-UHFFFAOYSA-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 
SSL "SYSTEMATIC NAME" ACDLabs              10.04 "{3-[(4-azido-2-nitrophenyl)amino]-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undec-3-yl}methyl trihydrogen diphosphate"        
SSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[9-[(4-azido-2-nitro-phenyl)amino]-3-hydroxy-2,2,4,4-tetramethyl-7,11-dioxa-3-azaspiro[5.5]undecan-9-yl]methyl phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SSL "Create component"  2003-04-22 RCSB 
SSL "Modify descriptor" 2011-06-04 RCSB 
# 
