data_JXB # _chem_comp.id JXB _chem_comp.name "9-(4-azidobutyl)-8-bromanyl-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 Br N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-02-14 _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 311.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXB _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 6RBW _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 JXB N N1 N -1 1 N N N 18.694 5.217 8.079 7.005 -0.270 0.679 N JXB 1 JXB C C1 C 0 1 N N N 17.867 7.409 10.617 3.944 -1.324 0.560 C JXB 2 JXB C1 C2 C 0 1 N N N 18.398 8.400 11.634 2.972 -0.958 -0.562 C1 JXB 3 JXB C2 C3 C 0 1 N N N 17.324 8.922 12.575 1.577 -0.732 0.025 C2 JXB 4 JXB C3 C4 C 0 1 N N N 17.863 9.858 13.646 0.604 -0.366 -1.097 C3 JXB 5 JXB C4 C5 C 0 1 Y N N 17.454 12.174 12.672 -1.234 1.034 -0.080 C4 JXB 6 JXB C5 C6 C 0 1 Y N N 19.408 12.798 12.164 -2.804 -0.437 0.203 C5 JXB 7 JXB C6 C7 C 0 1 Y N N 20.583 13.439 11.726 -3.960 -1.184 0.484 C6 JXB 8 JXB C7 C8 C 0 1 Y N N 21.744 11.615 12.555 -2.904 -3.063 -0.343 C7 JXB 9 JXB C8 C9 C 0 1 Y N N 19.554 11.571 12.780 -1.707 -1.101 -0.370 C8 JXB 10 JXB N1 N2 N 1 1 N N N 18.703 5.986 8.927 6.142 -0.905 0.339 N1 JXB 11 JXB N2 N3 N 0 1 N N N 18.963 6.823 9.817 5.280 -1.540 -0.002 N2 JXB 12 JXB N3 N4 N 0 1 Y N N 18.276 11.161 13.111 -0.731 -0.149 -0.535 N3 JXB 13 JXB N4 N5 N 0 1 Y N N 18.070 13.169 12.102 -2.449 0.863 0.355 N4 JXB 14 JXB N5 N6 N 0 1 N N N 20.603 14.625 11.112 -5.072 -0.584 1.047 N5 JXB 15 JXB N6 N7 N 0 1 Y N N 21.757 12.804 11.943 -3.960 -2.482 0.195 N6 JXB 16 JXB N7 N8 N 0 1 Y N N 20.699 10.918 13.009 -1.800 -2.403 -0.623 N7 JXB 17 JXB BR BR1 BR 0 0 N N N 15.611 12.100 12.902 -0.301 2.679 -0.075 BR JXB 18 JXB H2 H2 H 0 1 N N N 17.168 7.926 9.943 3.983 -0.513 1.287 H2 JXB 19 JXB H3 H3 H 0 1 N N N 17.338 6.602 11.145 3.605 -2.236 1.052 H3 JXB 20 JXB H4 H4 H 0 1 N N N 19.177 7.904 12.232 3.311 -0.046 -1.054 H4 JXB 21 JXB H5 H5 H 0 1 N N N 18.837 9.253 11.096 2.933 -1.769 -1.289 H5 JXB 22 JXB H6 H6 H 0 1 N N N 16.575 9.466 11.981 1.238 -1.644 0.516 H6 JXB 23 JXB H7 H7 H 0 1 N N N 16.847 8.063 13.070 1.616 0.079 0.752 H7 JXB 24 JXB H8 H8 H 0 1 N N N 17.077 10.021 14.398 0.943 0.547 -1.589 H8 JXB 25 JXB H9 H9 H 0 1 N N N 18.733 9.382 14.122 0.565 -1.177 -1.824 H9 JXB 26 JXB H10 H10 H 0 1 N N N 22.710 11.156 12.702 -2.946 -4.120 -0.561 H10 JXB 27 JXB H11 H11 H 0 1 N N N 21.547 14.873 10.895 -5.865 -1.111 1.236 H11 JXB 28 JXB H12 H12 H 0 1 N N N 20.070 14.572 10.268 -5.060 0.364 1.253 H12 JXB 29 # # 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 JXB N N1 DOUB N N 1 JXB N1 N2 DOUB N N 2 JXB N2 C SING N N 3 JXB C C1 SING N N 4 JXB N5 C6 SING N N 5 JXB C1 C2 SING N N 6 JXB C6 N6 DOUB Y N 7 JXB C6 C5 SING Y N 8 JXB N6 C7 SING Y N 9 JXB N4 C5 SING Y N 10 JXB N4 C4 DOUB Y N 11 JXB C5 C8 DOUB Y N 12 JXB C7 N7 DOUB Y N 13 JXB C2 C3 SING N N 14 JXB C4 BR SING N N 15 JXB C4 N3 SING Y N 16 JXB C8 N7 SING Y N 17 JXB C8 N3 SING Y N 18 JXB N3 C3 SING N N 19 JXB C H2 SING N N 20 JXB C H3 SING N N 21 JXB C1 H4 SING N N 22 JXB C1 H5 SING N N 23 JXB C2 H6 SING N N 24 JXB C2 H7 SING N N 25 JXB C3 H8 SING N N 26 JXB C3 H9 SING N N 27 JXB C7 H10 SING N N 28 JXB N5 H11 SING N N 29 JXB N5 H12 SING N N 30 # # 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 JXB InChI InChI 1.03 "InChI=1S/C9H11BrN8/c10-9-16-6-7(11)13-5-14-8(6)18(9)4-2-1-3-15-17-12/h5H,1-4H2,(H2,11,13,14)" JXB InChIKey InChI 1.03 UOIUSKVGBLVETF-UHFFFAOYSA-N JXB SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12" JXB SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12" JXB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N" JXB SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N" # _pdbx_chem_comp_identifier.comp_id JXB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "9-(4-azidobutyl)-8-bromanyl-purin-6-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JXB "Create component" 2019-04-11 RCSB JXB "Initial release" 2020-02-19 RCSB ##