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 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 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 # 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 JZU S S S 0 1 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 -12.359 21.032 49.489 5.801 -0.325 0.383 N1 JZU 2 JZU C2 C2 C 0 1 Y 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 -11.720 22.845 48.088 3.890 0.930 0.727 N3 JZU 4 JZU C4 C4 C 0 1 Y 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 -10.049 21.869 49.457 3.708 -1.251 -0.150 C5 JZU 6 JZU C6 C6 C 0 1 Y 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 -10.724 20.061 50.912 5.749 -2.516 -0.488 N6 JZU 8 JZU N7 N7 N 0 1 Y 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 -8.349 23.025 48.954 1.566 -1.465 -0.404 C8 JZU 10 JZU N9 N9 N 0 1 Y 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 -9.285 24.654 47.231 0.724 0.770 0.413 C1* JZU 12 JZU N18 N18 N 0 1 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 -8.664 25.842 47.919 0.531 1.748 -0.774 C2* JZU 14 JZU "O2'" O2* O 0 1 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 -4.354 27.766 45.555 -5.741 0.237 -0.122 O2S JZU 16 JZU "C3'" C3* C 0 1 N N S -8.096 26.720 46.812 -0.923 2.234 -0.561 C3* JZU 17 JZU "O3'" O3* O 0 1 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 -5.029 28.323 43.290 -5.325 -1.849 1.191 O3S JZU 19 JZU "C4'" C4* C 0 1 N N R -7.912 25.738 45.669 -1.560 1.145 0.324 C4* JZU 20 JZU "O4'" O4* O 0 1 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 -6.418 25.633 45.452 -2.775 0.544 -0.385 C5* JZU 22 JZU "N5'" N5* N 0 1 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 -13.652 22.034 48.203 5.800 1.599 1.145 H2 JZU 24 JZU HN6 HN6 H 0 1 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 -10.010 19.462 50.549 5.232 -3.265 -0.825 HN6A JZU 26 JZU H8 H8 H 0 1 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 -10.326 24.783 46.900 0.971 1.315 1.324 H1* JZU 28 JZU HN18 HN18 H 0 0 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 -2.895 26.781 43.736 -5.701 -2.190 -1.612 HN1A JZU 30 JZU "H2'" H2* H 0 1 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 -9.066 27.242 49.244 1.369 3.478 -1.411 HO2* JZU 32 JZU "H3'" H3* H 0 1 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 -8.498 28.288 45.715 -0.495 4.205 -0.375 HO3* JZU 34 JZU "H4'" H4* H 0 1 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 -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 -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 -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 # 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 JZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "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 #