data_VAA
# 
_chem_comp.id                                    VAA 
_chem_comp.name                                  "N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H24 N8 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-27 
_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                        444.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VAA 
_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        1GAX 
_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 
VAA N      N    N 0 1 N N N 181.099 121.698 19.080 2.856  -1.045 2.257  N      VAA 1  
VAA CA     CA   C 0 1 N N S 180.445 120.696 18.175 2.018  -1.069 3.462  CA     VAA 2  
VAA CB     CB   C 0 1 N N N 180.596 119.220 18.776 2.867  -0.704 4.682  CB     VAA 3  
VAA CG1    CG1  C 0 1 N N N 179.918 119.052 20.189 4.005  -1.715 4.832  CG1    VAA 4  
VAA CG2    CG2  C 0 1 N N N 182.020 118.895 18.942 3.451  0.697  4.495  CG2    VAA 5  
VAA C      C    C 0 1 N N N 178.967 120.936 18.020 0.896  -0.073 3.315  C      VAA 6  
VAA O      O    O 0 1 N N N 178.259 120.048 17.471 1.058  0.926  2.649  O      VAA 7  
VAA S      S    S 0 1 N N N 176.809 122.489 18.427 -1.518 0.799  3.760  S      VAA 8  
VAA O1S    O1S  O 0 1 N N N 176.528 123.865 18.976 -2.653 0.193  4.363  O1S    VAA 9  
VAA O2S    O2S  O 0 1 N N N 176.262 122.307 17.094 -0.967 2.057  4.123  O2S    VAA 10 
VAA N3S    N3S  N 0 1 N N N 178.502 122.137 18.517 -0.285 -0.295 3.923  N3S    VAA 11 
VAA "N5'"  N5*  N 0 1 N N N 175.898 121.510 19.468 -1.871 0.911  2.146  "N5'"  VAA 12 
VAA "C5'"  C5*  C 0 1 N N N 175.759 120.324 18.891 -2.308 -0.276 1.408  "C5'"  VAA 13 
VAA "C4'"  C4*  C 0 1 N N R 175.113 119.435 19.795 -2.567 0.098  -0.052 "C4'"  VAA 14 
VAA "O4'"  O4*  O 0 1 N N N 173.787 119.911 19.966 -1.352 0.571  -0.658 "O4'"  VAA 15 
VAA "C1'"  C1*  C 0 1 N N R 172.886 119.053 19.173 -1.378 0.149  -2.038 "C1'"  VAA 16 
VAA N9     N9   N 0 1 Y N N 172.045 119.845 18.303 -0.023 0.127  -2.596 N9     VAA 17 
VAA C4     C4   C 0 1 Y N N 170.655 119.557 18.116 0.315  0.315  -3.912 C4     VAA 18 
VAA N3     N3   N 0 1 Y N N 169.920 118.522 18.702 -0.360 0.567  -5.029 N3     VAA 19 
VAA C2     C2   C 0 1 Y N N 168.619 118.535 18.308 0.269  0.707  -6.177 C2     VAA 20 
VAA N1     N1   N 0 1 Y N N 168.028 119.412 17.451 1.581  0.612  -6.281 N1     VAA 21 
VAA C6     C6   C 0 1 Y N N 168.805 120.448 16.875 2.341  0.368  -5.219 C6     VAA 22 
VAA N6     N6   N 0 1 N N N 168.209 121.322 16.018 3.716  0.270  -5.338 N6     VAA 23 
VAA C5     C5   C 0 1 Y N N 170.198 120.545 17.212 1.715  0.211  -3.970 C5     VAA 24 
VAA N7     N7   N 0 1 Y N N 171.237 121.408 16.851 2.149  -0.038 -2.712 N7     VAA 25 
VAA C8     C8   C 0 1 Y N N 172.254 120.965 17.497 1.130  -0.088 -1.904 C8     VAA 26 
VAA "C2'"  C2*  C 0 1 N N R 173.791 118.040 18.452 -1.965 -1.283 -1.968 "C2'"  VAA 27 
VAA "O2'"  O2*  O 0 1 N N N 173.095 116.767 18.386 -2.585 -1.641 -3.204 "O2'"  VAA 28 
VAA "C3'"  C3*  C 0 1 N N S 175.015 118.050 19.275 -3.021 -1.146 -0.839 "C3'"  VAA 29 
VAA "O3'"  O3*  O 0 1 N N N 174.938 117.173 20.422 -4.323 -0.948 -1.394 "O3'"  VAA 30 
VAA HN2    HN2  H 0 1 N N N 181.002 122.638 18.697 3.646  -1.645 2.441  HN2    VAA 31 
VAA H      H    H 0 1 N N N 182.073 121.461 19.267 3.218  -0.106 2.174  H      VAA 32 
VAA HA     HA   H 0 1 N N N 180.953 120.802 17.188 1.602  -2.068 3.596  HA     VAA 33 
VAA HB     HB   H 0 1 N N N 180.088 118.541 18.051 2.244  -0.722 5.576  HB     VAA 34 
VAA HG11   1HG1 H 0 0 N N N 180.023 118.023 20.607 4.610  -1.454 5.700  HG11   VAA 35 
VAA HG12   2HG1 H 0 0 N N N 180.302 119.813 20.906 3.589  -2.713 4.965  HG12   VAA 36 
VAA HG13   3HG1 H 0 0 N N N 178.846 119.358 20.153 4.628  -1.697 3.937  HG13   VAA 37 
VAA HG21   1HG2 H 0 0 N N N 182.125 117.866 19.360 4.073  0.715  3.600  HG21   VAA 38 
VAA HG22   2HG2 H 0 0 N N N 182.592 119.022 17.994 2.640  1.418  4.388  HG22   VAA 39 
VAA HG23   3HG2 H 0 0 N N N 182.555 119.655 19.557 4.056  0.958  5.363  HG23   VAA 40 
VAA HNS3   3HNS H 0 0 N N N 179.282 122.676 18.890 -0.414 -1.095 4.455  HNS3   VAA 41 
VAA "HN'5" 5HN* H 0 0 N N N 175.005 121.930 19.727 -1.788 1.762  1.689  "HN'5" VAA 42 
VAA "H5'1" 1H5* H 0 0 N N N 175.229 120.389 17.911 -1.532 -1.040 1.455  "H5'1" VAA 43 
VAA "H5'2" 2H5* H 0 0 N N N 176.728 119.918 18.519 -3.226 -0.662 1.852  "H5'2" VAA 44 
VAA "H4'"  H4*  H 0 1 N N N 175.708 119.406 20.737 -3.334 0.871  -0.106 "H4'"  VAA 45 
VAA "H1'"  H1*  H 0 1 N N N 172.154 118.495 19.804 -2.024 0.800  -2.627 "H1'"  VAA 46 
VAA H2     H2   H 0 1 N N N 167.972 117.747 18.729 -0.310 0.907  -7.066 H2     VAA 47 
VAA H61    1H6  H 0 1 N N N 168.768 122.067 15.603 4.136  0.380  -6.206 H61    VAA 48 
VAA H62    2H6  H 0 1 N N N 167.400 121.736 16.481 4.260  0.090  -4.555 H62    VAA 49 
VAA H8     H8   H 0 1 N N N 173.213 121.494 17.371 1.190  -0.272 -0.841 H8     VAA 50 
VAA "H2'"  H2*  H 0 1 N N N 174.048 118.268 17.391 -1.196 -2.006 -1.697 "H2'"  VAA 51 
VAA "HO'2" 2HO* H 0 0 N N N 173.654 116.141 17.940 -2.929 -2.538 -3.095 "HO'2" VAA 52 
VAA "H3'"  H3*  H 0 1 N N N 175.878 117.711 18.655 -3.010 -2.027 -0.198 "H3'"  VAA 53 
VAA "HT'3" 3HT* H 0 0 N N N 174.875 116.285 20.088 -4.524 -1.732 -1.922 "HT'3" VAA 54 
# 
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 
VAA N     CA     SING N N 1  
VAA N     HN2    SING N N 2  
VAA N     H      SING N N 3  
VAA CA    CB     SING N N 4  
VAA CA    C      SING N N 5  
VAA CA    HA     SING N N 6  
VAA CB    CG1    SING N N 7  
VAA CB    CG2    SING N N 8  
VAA CB    HB     SING N N 9  
VAA CG1   HG11   SING N N 10 
VAA CG1   HG12   SING N N 11 
VAA CG1   HG13   SING N N 12 
VAA CG2   HG21   SING N N 13 
VAA CG2   HG22   SING N N 14 
VAA CG2   HG23   SING N N 15 
VAA C     O      DOUB N N 16 
VAA C     N3S    SING N N 17 
VAA S     O1S    DOUB N N 18 
VAA S     O2S    DOUB N N 19 
VAA S     N3S    SING N N 20 
VAA S     "N5'"  SING N N 21 
VAA N3S   HNS3   SING N N 22 
VAA "N5'" "C5'"  SING N N 23 
VAA "N5'" "HN'5" SING N N 24 
VAA "C5'" "C4'"  SING N N 25 
VAA "C5'" "H5'1" SING N N 26 
VAA "C5'" "H5'2" SING N N 27 
VAA "C4'" "O4'"  SING N N 28 
VAA "C4'" "C3'"  SING N N 29 
VAA "C4'" "H4'"  SING N N 30 
VAA "O4'" "C1'"  SING N N 31 
VAA "C1'" N9     SING N N 32 
VAA "C1'" "C2'"  SING N N 33 
VAA "C1'" "H1'"  SING N N 34 
VAA N9    C4     SING Y N 35 
VAA N9    C8     SING Y N 36 
VAA C4    N3     SING Y N 37 
VAA C4    C5     DOUB Y N 38 
VAA N3    C2     DOUB Y N 39 
VAA C2    N1     SING Y N 40 
VAA C2    H2     SING N N 41 
VAA N1    C6     DOUB Y N 42 
VAA C6    N6     SING N N 43 
VAA C6    C5     SING Y N 44 
VAA N6    H61    SING N N 45 
VAA N6    H62    SING N N 46 
VAA C5    N7     SING Y N 47 
VAA N7    C8     DOUB Y N 48 
VAA C8    H8     SING N N 49 
VAA "C2'" "O2'"  SING N N 50 
VAA "C2'" "C3'"  SING N N 51 
VAA "C2'" "H2'"  SING N N 52 
VAA "O2'" "HO'2" SING N N 53 
VAA "C3'" "O3'"  SING N N 54 
VAA "C3'" "H3'"  SING N N 55 
VAA "O3'" "HT'3" SING N N 56 
# 
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 
VAA SMILES           ACDLabs              10.04 O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C                                                                                                                                                       
VAA InChI            InChI                1.02b InChI=1/C15H24N8O6S/c1-6(2)8(16)14(26)22-30(27,28)21-3-7-10(24)11(25)15(29-7)23-5-20-9-12(17)18-4-19-13(9)23/h4-8,10-11,15,21,24-25H,3,16H2,1-2H3,(H,22,26)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1/f/h22H,17H2 
VAA InChIKey         InChI                1.02b ILBDFTSSTCBHRF-GRMYJFAHDE                                                                                                                                                                                     
VAA SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23                                                                                                                                
VAA SMILES           CACTVS               3.341 CC(C)[CH](N)C(=O)N[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23                                                                                                                                      
VAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N                                                                                                                                
VAA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)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 
VAA "SYSTEMATIC NAME" ACDLabs              10.04 "5'-deoxy-5'-[(L-valylsulfamoyl)amino]adenosine"                                                                    
VAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-3-methyl-butanamide 
# 
