data_JXE # _chem_comp.id JXE _chem_comp.name "8-bromanyl-9-(4-bromanylbutyl)purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 Br2 N5" _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 349.025 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXE _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 6RBT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JXE C13 C1 C 0 1 N N N 16.536 10.449 15.508 -1.058 0.313 -0.153 C13 JXE 1 JXE C15 C2 C 0 1 N N N 15.383 9.248 17.458 -3.465 0.536 -0.787 C15 JXE 2 JXE C02 C3 C 0 1 Y N N 20.761 12.851 11.975 4.359 1.607 -0.386 C02 JXE 3 JXE C04 C4 C 0 1 Y N N 21.657 11.227 13.425 2.994 3.301 0.385 C04 JXE 4 JXE C06 C5 C 0 1 Y N N 19.415 11.260 13.278 2.111 1.179 0.373 C06 JXE 5 JXE C07 C6 C 0 1 Y N N 19.458 12.349 12.338 3.320 0.691 -0.150 C07 JXE 6 JXE C09 C7 C 0 1 Y N N 17.362 11.849 12.659 1.982 -1.002 0.074 C09 JXE 7 JXE C12 C8 C 0 1 N N N 17.434 9.887 14.360 -0.088 0.098 1.010 C12 JXE 8 JXE C14 C9 C 0 1 N N N 16.699 9.753 16.884 -2.494 0.321 0.376 C14 JXE 9 JXE N01 N1 N 0 1 N N N 20.966 13.902 11.077 5.571 1.185 -0.905 N01 JXE 10 JXE N03 N2 N 0 1 Y N N 21.858 12.268 12.537 4.149 2.889 -0.105 N03 JXE 11 JXE N05 N3 N 0 1 Y N N 20.508 10.672 13.845 1.994 2.479 0.623 N05 JXE 12 JXE N08 N4 N 0 1 Y N N 18.139 12.686 11.977 3.176 -0.647 -0.309 N08 JXE 13 JXE N11 N5 N 0 1 Y N N 18.033 10.918 13.499 1.287 0.090 0.503 N11 JXE 14 JXE BR1 BR1 BR 0 0 N N N 15.447 11.823 12.576 1.313 -2.770 0.039 BR1 JXE 15 JXE BR2 BR2 BR 0 0 N N N 14.291 10.753 18.292 -5.309 0.547 -0.107 BR2 JXE 16 JXE H1 H1 H 0 1 N N N 16.777 11.515 15.636 -0.843 1.267 -0.635 H1 JXE 17 JXE H2 H2 H 0 1 N N N 15.486 10.346 15.198 -0.943 -0.494 -0.877 H2 JXE 18 JXE H3 H3 H 0 1 N N N 14.796 8.788 16.650 -3.249 1.490 -1.268 H3 JXE 19 JXE H4 H4 H 0 1 N N N 15.598 8.494 18.230 -3.349 -0.270 -1.511 H4 JXE 20 JXE H5 H5 H 0 1 N N N 22.556 10.797 13.842 2.866 4.352 0.599 H5 JXE 21 JXE H6 H6 H 0 1 N N N 16.817 9.229 13.731 -0.203 0.904 1.733 H6 JXE 22 JXE H7 H7 H 0 1 N N N 18.248 9.302 14.814 -0.303 -0.856 1.491 H7 JXE 23 JXE H8 H8 H 0 1 N N N 17.380 8.897 16.765 -2.709 -0.633 0.857 H8 JXE 24 JXE H9 H9 H 0 1 N N N 17.136 10.474 17.591 -2.610 1.128 1.100 H9 JXE 25 JXE H10 H10 H 0 1 N N N 21.947 14.073 10.981 5.711 0.247 -1.110 H10 JXE 26 JXE H11 H11 H 0 1 N N N 20.581 13.659 10.186 6.280 1.827 -1.064 H11 JXE 27 # # 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 JXE N01 C02 SING N N 1 JXE C02 C07 DOUB Y N 2 JXE C02 N03 SING Y N 3 JXE N08 C07 SING Y N 4 JXE N08 C09 DOUB Y N 5 JXE C07 C06 SING Y N 6 JXE N03 C04 DOUB Y N 7 JXE BR1 C09 SING N N 8 JXE C09 N11 SING Y N 9 JXE C06 N11 SING Y N 10 JXE C06 N05 DOUB Y N 11 JXE C04 N05 SING Y N 12 JXE N11 C12 SING N N 13 JXE C12 C13 SING N N 14 JXE C13 C14 SING N N 15 JXE C14 C15 SING N N 16 JXE C15 BR2 SING N N 17 JXE C13 H1 SING N N 18 JXE C13 H2 SING N N 19 JXE C15 H3 SING N N 20 JXE C15 H4 SING N N 21 JXE C04 H5 SING N N 22 JXE C12 H6 SING N N 23 JXE C12 H7 SING N N 24 JXE C14 H8 SING N N 25 JXE C14 H9 SING N N 26 JXE N01 H10 SING N N 27 JXE N01 H11 SING N N 28 # # 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 JXE InChI InChI 1.03 "InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)" JXE InChIKey InChI 1.03 VZDKFJGKRZGJKU-UHFFFAOYSA-N JXE SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCBr)c(Br)nc12" JXE SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCBr)c(Br)nc12" JXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N" JXE SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N" # _pdbx_chem_comp_identifier.comp_id JXE _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 "8-bromanyl-9-(4-bromanylbutyl)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 JXE "Create component" 2019-04-11 EBI JXE "Initial release" 2020-02-19 RCSB ##