data_SSA
# 
_chem_comp.id                                    SSA 
_chem_comp.name                                  "5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N7 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        433.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SSA 
_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        1SET 
_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 
SSA N10    N10  N 0 1 N N N 52.830 12.169 63.420 -3.443 0.189  -2.620 N10    SSA 1  
SSA CA     CA   C 0 1 N N S 53.627 13.307 63.046 -2.526 -0.476 -3.554 CA     SSA 2  
SSA CB     CB   C 0 1 N N N 55.114 13.049 63.257 -3.097 -0.399 -4.971 CB     SSA 3  
SSA OG     OG   O 0 1 N N N 55.610 11.928 62.500 -4.369 -1.049 -5.008 OG     SSA 4  
SSA C9     C9   C 0 1 N N N 53.340 13.427 61.576 -1.184 0.209  -3.515 C9     SSA 5  
SSA O9     O9   O 0 1 N N N 52.755 12.546 60.944 -1.116 1.393  -3.261 O9     SSA 6  
SSA N8     N8   N 0 1 N N N 53.831 14.527 61.084 -0.061 -0.492 -3.763 N8     SSA 7  
SSA S1     S1   S 0 1 N N N 53.995 14.825 59.513 1.412  0.261  -3.721 S1     SSA 8  
SSA O1S    O1S  O 0 1 N N N 52.691 15.008 58.942 2.378  -0.772 -3.848 O1S    SSA 9  
SSA O2S    O2S  O 0 1 N N N 54.776 16.018 59.435 1.295  1.387  -4.579 O2S    SSA 10 
SSA "O5'"  O5*  O 0 1 N N N 54.845 13.725 58.821 1.594  0.827  -2.320 "O5'"  SSA 11 
SSA "C5'"  C5*  C 0 1 N N N 56.113 13.360 59.413 2.230  -0.189 -1.543 "C5'"  SSA 12 
SSA "C4'"  C4*  C 0 1 N N R 57.062 12.839 58.320 2.443  0.317  -0.115 "C4'"  SSA 13 
SSA "O4'"  O4*  O 0 1 N N N 56.555 11.853 57.390 1.174  0.608  0.493  "O4'"  SSA 14 
SSA "C3'"  C3*  C 0 1 N N S 57.434 14.011 57.424 3.122  -0.775 0.732  "C3'"  SSA 15 
SSA "O3'"  O3*  O 0 1 N N N 58.372 14.779 58.168 4.378  -0.317 1.237  "O3'"  SSA 16 
SSA "C2'"  C2*  C 0 1 N N R 58.065 13.331 56.233 2.126  -1.022 1.896  "C2'"  SSA 17 
SSA "O2'"  O2*  O 0 1 N N N 59.340 12.811 56.624 2.820  -1.186 3.134  "O2'"  SSA 18 
SSA "C1'"  C1*  C 0 1 N N R 57.086 12.157 56.075 1.296  0.287  1.896  "C1'"  SSA 19 
SSA N9     N9   N 0 1 Y N N 56.036 12.437 55.051 -0.023 0.065  2.491  N9     SSA 20 
SSA C8     C8   C 0 1 Y N N 54.797 13.026 55.180 -1.132 -0.393 1.845  C8     SSA 21 
SSA N7     N7   N 0 1 Y N N 54.066 12.988 54.103 -2.131 -0.471 2.676  N7     SSA 22 
SSA C5     C5   C 0 1 Y N N 54.829 12.235 53.215 -1.726 -0.068 3.905  C5     SSA 23 
SSA C6     C6   C 0 1 Y N N 54.595 11.775 51.913 -2.349 0.056  5.159  C6     SSA 24 
SSA N6     N6   N 0 1 N N N 53.445 11.907 51.299 -3.683 -0.272 5.322  N6     SSA 25 
SSA N1     N1   N 0 1 Y N N 55.601 11.170 51.276 -1.627 0.497  6.183  N1     SSA 26 
SSA C2     C2   C 0 1 Y N N 56.750 10.961 51.915 -0.353 0.813  6.037  C2     SSA 27 
SSA N3     N3   N 0 1 Y N N 57.068 11.234 53.172 0.270  0.712  4.882  N3     SSA 28 
SSA C4     C4   C 0 1 Y N N 56.053 11.945 53.757 -0.368 0.274  3.802  C4     SSA 29 
SSA HN11   1HN1 H 0 0 N N N 51.834 12.341 63.278 -4.350 -0.232 -2.754 HN11   SSA 30 
SSA HN12   2HN1 H 0 0 N N N 53.024 11.877 64.378 -3.521 1.148  -2.924 HN12   SSA 31 
SSA HA     HA   H 0 1 N N N 53.388 14.216 63.645 -2.408 -1.520 -3.266 HA     SSA 32 
SSA HB1    1HB  H 0 1 N N N 55.709 13.966 63.042 -3.214 0.645  -5.260 HB1    SSA 33 
SSA HB2    2HB  H 0 1 N N N 55.345 12.928 64.341 -2.416 -0.893 -5.665 HB2    SSA 34 
SSA HOG    HOG  H 0 1 N N N 56.537 11.767 62.631 -4.693 -0.978 -5.916 HOG    SSA 35 
SSA HN8    HN8  H 0 1 N N N 54.072 15.118 61.879 -0.116 -1.439 -3.967 HN8    SSA 36 
SSA "H5'1" 1H5* H 0 0 N N N 56.562 14.198 59.995 1.600  -1.079 -1.523 "H5'1" SSA 37 
SSA "H5'2" 2H5* H 0 0 N N N 55.992 12.631 60.248 3.194  -0.437 -1.988 "H5'2" SSA 38 
SSA "H4'"  H4*  H 0 1 N N N 57.877 12.356 58.907 3.062  1.213  -0.129 "H4'"  SSA 39 
SSA "H3'"  H3*  H 0 1 N N N 56.607 14.686 57.103 3.256  -1.684 0.146  "H3'"  SSA 40 
SSA "HO3'" *HO3 H 0 0 N N N 58.604 15.510 57.608 4.723  -1.019 1.806  "HO3'" SSA 41 
SSA "H2'"  H2*  H 0 1 N N N 58.219 13.967 55.330 1.492  -1.884 1.690  "H2'"  SSA 42 
SSA "HO2'" *HO2 H 0 0 N N N 59.737 12.383 55.874 3.314  -2.014 3.070  "HO2'" SSA 43 
SSA "H1'"  H1*  H 0 1 N N N 57.611 11.255 55.681 1.827  1.077  2.426  "H1'"  SSA 44 
SSA H8     H8   H 0 1 N N N 54.410 13.502 56.096 -1.177 -0.653 0.798  H8     SSA 45 
SSA HN61   1HN6 H 0 0 N N N 53.274 11.572 50.350 -4.102 -0.181 6.192  HN61   SSA 46 
SSA HN62   2HN6 H 0 0 N N N 53.202 12.897 51.318 -4.200 -0.594 4.567  HN62   SSA 47 
SSA H2     H2   H 0 1 N N N 57.552 10.495 51.318 0.195  1.168  6.896  H2     SSA 48 
# 
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 
SSA N10   CA     SING N N 1  
SSA N10   HN11   SING N N 2  
SSA N10   HN12   SING N N 3  
SSA CA    CB     SING N N 4  
SSA CA    C9     SING N N 5  
SSA CA    HA     SING N N 6  
SSA CB    OG     SING N N 7  
SSA CB    HB1    SING N N 8  
SSA CB    HB2    SING N N 9  
SSA OG    HOG    SING N N 10 
SSA C9    O9     DOUB N N 11 
SSA C9    N8     SING N N 12 
SSA N8    S1     SING N N 13 
SSA N8    HN8    SING N N 14 
SSA S1    O1S    DOUB N N 15 
SSA S1    O2S    DOUB N N 16 
SSA S1    "O5'"  SING N N 17 
SSA "O5'" "C5'"  SING N N 18 
SSA "C5'" "C4'"  SING N N 19 
SSA "C5'" "H5'1" SING N N 20 
SSA "C5'" "H5'2" SING N N 21 
SSA "C4'" "O4'"  SING N N 22 
SSA "C4'" "C3'"  SING N N 23 
SSA "C4'" "H4'"  SING N N 24 
SSA "O4'" "C1'"  SING N N 25 
SSA "C3'" "O3'"  SING N N 26 
SSA "C3'" "C2'"  SING N N 27 
SSA "C3'" "H3'"  SING N N 28 
SSA "O3'" "HO3'" SING N N 29 
SSA "C2'" "O2'"  SING N N 30 
SSA "C2'" "C1'"  SING N N 31 
SSA "C2'" "H2'"  SING N N 32 
SSA "O2'" "HO2'" SING N N 33 
SSA "C1'" N9     SING N N 34 
SSA "C1'" "H1'"  SING N N 35 
SSA N9    C8     SING Y N 36 
SSA N9    C4     SING Y N 37 
SSA C8    N7     DOUB Y N 38 
SSA C8    H8     SING N N 39 
SSA N7    C5     SING Y N 40 
SSA C5    C6     SING Y N 41 
SSA C5    C4     DOUB Y N 42 
SSA C6    N6     SING N N 43 
SSA C6    N1     DOUB Y N 44 
SSA N6    HN61   SING N N 45 
SSA N6    HN62   SING N N 46 
SSA N1    C2     SING Y N 47 
SSA C2    N3     DOUB Y N 48 
SSA C2    H2     SING N N 49 
SSA N3    C4     SING Y N 50 
# 
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 
SSA SMILES           ACDLabs              10.04 "O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CO"                                                                                                                                 
SSA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"                                                                                                         
SSA SMILES           CACTVS               3.341 "N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23"                                                                                                                
SSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N"                                                                                                     
SSA SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O)N"                                                                                                                           
SSA InChI            InChI                1.03  "InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1" 
SSA InChIKey         InChI                1.03  HQXFJGONGJPTLZ-YTMOPEAISA-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 
SSA "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-(L-serylsulfamoyl)adenosine"                                                                                    
SSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2-amino-3-hydroxy-propanoyl]sulfamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SSA "Create component"  1999-07-08 RCSB 
SSA "Modify descriptor" 2011-06-04 RCSB 
# 
