data_JZU
# 
_chem_comp.id                                    JZU 
_chem_comp.name                                  "5'-deoxy-5'-(sulfamoylamino)adenosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-30 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        345.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZU 
_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        3KYC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
JZU S      S    S 0 1 N N N N N N -4.833  27.241 44.279 -4.977 -0.926 0.168  S    JZU 1  
JZU N1     N1   N 0 1 Y N N N N N -12.359 21.032 49.489 5.801  -0.325 0.383  N1   JZU 2  
JZU C2     C2   C 0 1 Y N N N N N -12.640 21.970 48.574 5.198  0.783  0.773  C2   JZU 3  
JZU N3     N3   N 0 1 Y N N N N N -11.720 22.845 48.088 3.890  0.930  0.727  N3   JZU 4  
JZU C4     C4   C 0 1 Y N N N N N -10.432 22.809 48.515 3.114  -0.051 0.277  C4   JZU 5  
JZU C5     C5   C 0 1 Y N N N N N -10.049 21.869 49.457 3.708  -1.251 -0.150 C5   JZU 6  
JZU C6     C6   C 0 1 Y N N N N N -11.089 20.942 49.971 5.108  -1.360 -0.081 C6   JZU 7  
JZU N6     N6   N 0 1 N N N N N N -10.724 20.061 50.912 5.749  -2.516 -0.488 N6   JZU 8  
JZU N7     N7   N 0 1 Y N N N N N -8.737  21.996 49.725 2.708  -2.070 -0.553 N7   JZU 9  
JZU C8     C8   C 0 1 Y N N N N N -8.349  23.025 48.954 1.566  -1.465 -0.404 C8   JZU 10 
JZU N9     N9   N 0 1 Y N N N N N -9.353  23.508 48.196 1.763  -0.216 0.105  N9   JZU 11 
JZU "C1'"  C1*  C 0 1 N N R N N N -9.285  24.654 47.231 0.724  0.770  0.413  C1*  JZU 12 
JZU N18    N18  N 0 1 N N N N N N -3.759  26.287 43.837 -4.897 -1.795 -1.240 N18  JZU 13 
JZU "C2'"  C2*  C 0 1 N N R N N N -8.664  25.842 47.919 0.531  1.748  -0.774 C2*  JZU 14 
JZU "O2'"  O2*  O 0 1 N N N N N N -9.527  26.508 48.854 1.451  2.839  -0.690 O2*  JZU 15 
JZU O2S    O2S  O 0 1 N N N N N N -4.354  27.766 45.555 -5.741 0.237  -0.122 O2S  JZU 16 
JZU "C3'"  C3*  C 0 1 N N S N N N -8.096  26.720 46.812 -0.923 2.234  -0.561 C3*  JZU 17 
JZU "O3'"  O3*  O 0 1 N N N N N N -8.929  27.797 46.405 -0.935 3.495  0.112  O3*  JZU 18 
JZU O3S    O3S  O 0 1 N N N N N N -5.029  28.323 43.290 -5.325 -1.849 1.191  O3S  JZU 19 
JZU "C4'"  C4*  C 0 1 N N R N N N -7.912  25.738 45.669 -1.560 1.145  0.324  C4*  JZU 20 
JZU "O4'"  O4*  O 0 1 N N N N N N -8.441  24.449 46.086 -0.564 0.129  0.533  O4*  JZU 21 
JZU "C5'"  C5*  C 0 1 N N N N N N -6.418  25.633 45.452 -2.775 0.544  -0.385 C5*  JZU 22 
JZU "N5'"  N5*  N 0 1 N N N N N N -6.192  26.529 44.362 -3.443 -0.404 0.510  N5*  JZU 23 
JZU H2     H2   H 0 1 N N N N N N -13.652 22.034 48.203 5.800  1.599  1.145  H2   JZU 24 
JZU HN6    HN6  H 0 1 N N N N N N -11.515 19.512 51.180 6.715  -2.579 -0.436 HN6  JZU 25 
JZU HN6A   HN6A H 0 0 N N N N N N -10.010 19.462 50.549 5.232  -3.265 -0.825 HN6A JZU 26 
JZU H8     H8   H 0 1 N N N N N N -7.344  23.421 48.943 0.603  -1.889 -0.649 H8   JZU 27 
JZU "H1'"  H1*  H 0 1 N N N N N N -10.326 24.783 46.900 0.971  1.315  1.324  H1*  JZU 28 
JZU HN18   HN18 H 0 0 N N N N N N -4.014  25.880 42.960 -4.046 -1.909 -1.691 HN18 JZU 29 
JZU HN1A   HN1A H 0 0 N Y N N N N -2.895  26.781 43.736 -5.701 -2.190 -1.612 HN1A JZU 30 
JZU "H2'"  H2*  H 0 1 N N N N N N -7.855  25.524 48.592 0.632  1.229  -1.727 H2*  JZU 31 
JZU "HO2'" HO2* H 0 0 N N N N N N -9.066  27.242 49.244 1.369  3.478  -1.411 HO2* JZU 32 
JZU "H3'"  H3*  H 0 1 N N N N N N -7.182  27.228 47.153 -1.445 2.307  -1.515 H3*  JZU 33 
JZU "HO3'" HO3* H 0 0 N N N N N N -8.498  28.288 45.715 -0.495 4.205  -0.375 HO3* JZU 34 
JZU "H4'"  H4*  H 0 1 N N N N N N -8.427  26.055 44.750 -1.860 1.572  1.280  H4*  JZU 35 
JZU "H5'"  H5*  H 0 1 N N N N N N -5.854  25.931 46.348 -3.469 1.340  -0.654 H5*  JZU 36 
JZU "H5'A" H5*A H 0 0 N N N N N N -6.113  24.605 45.205 -2.450 0.025  -1.287 H5*A JZU 37 
JZU "HN5'" HN5* H 0 0 N N N N N N -6.887  27.245 44.430 -2.987 -0.727 1.303  HN5* JZU 38 
# 
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 
JZU S     N18    SING N N 1  
JZU S     O2S    DOUB N N 2  
JZU S     O3S    DOUB N N 3  
JZU S     "N5'"  SING N N 4  
JZU N1    C2     DOUB Y N 5  
JZU N1    C6     SING Y N 6  
JZU C2    N3     SING Y N 7  
JZU N3    C4     DOUB Y N 8  
JZU C4    C5     SING Y N 9  
JZU C4    N9     SING Y N 10 
JZU C5    C6     DOUB Y N 11 
JZU C5    N7     SING Y N 12 
JZU C6    N6     SING N N 13 
JZU N7    C8     DOUB Y N 14 
JZU C8    N9     SING Y N 15 
JZU N9    "C1'"  SING N N 16 
JZU "C1'" "C2'"  SING N N 17 
JZU "C1'" "O4'"  SING N N 18 
JZU "C2'" "O2'"  SING N N 19 
JZU "C2'" "C3'"  SING N N 20 
JZU "C3'" "O3'"  SING N N 21 
JZU "C3'" "C4'"  SING N N 22 
JZU "C4'" "O4'"  SING N N 23 
JZU "C4'" "C5'"  SING N N 24 
JZU "C5'" "N5'"  SING N N 25 
JZU C2    H2     SING N N 26 
JZU N6    HN6    SING N N 27 
JZU N6    HN6A   SING N N 28 
JZU C8    H8     SING N N 29 
JZU "C1'" "H1'"  SING N N 30 
JZU N18   HN18   SING N N 31 
JZU N18   HN1A   SING N N 32 
JZU "C2'" "H2'"  SING N N 33 
JZU "O2'" "HO2'" SING N N 34 
JZU "C3'" "H3'"  SING N N 35 
JZU "O3'" "HO3'" SING N N 36 
JZU "C4'" "H4'"  SING N N 37 
JZU "C5'" "H5'"  SING N N 38 
JZU "C5'" "H5'A" SING N N 39 
JZU "N5'" "HN5'" SING N N 40 
# 
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 
JZU SMILES_CANONICAL CACTVS               3.352 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O"                                                                                                     
JZU SMILES           CACTVS               3.352 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](N)(=O)=O)[CH](O)[CH]3O"                                                                                                           
JZU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)N)O)O)N"                                                                                                 
JZU SMILES           "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)N)O)O)N"                                                                                                                   
JZU InChI            InChI                1.03  "InChI=1S/C10H15N7O5S/c11-8-5-9(14-2-13-8)17(3-15-5)10-7(19)6(18)4(22-10)1-16-23(12,20)21/h2-4,6-7,10,16,18-19H,1H2,(H2,11,13,14)(H2,12,20,21)/t4-,6-,7-,10-/m1/s1" 
JZU InChIKey         InChI                1.03  RCHUICYCIUKUIY-KQYNXXCUSA-N                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           JZU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JZU "Create component"     2009-12-30 RCSB 
JZU "Modify aromatic_flag" 2011-06-04 RCSB 
JZU "Modify descriptor"    2011-06-04 RCSB 
JZU "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JZU 
_pdbx_chem_comp_pcm.modified_residue_id                GLY 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               N18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   C 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
