data_JXN # _chem_comp.id JXN _chem_comp.name 8-bromanyl-9-ethyl-purin-6-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Br 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 242.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXN _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 6RBR _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 JXN C2 C1 C 0 1 Y N N 22.012 11.240 12.808 3.474 1.135 0.180 C2 JXN 1 JXN C4 C2 C 0 1 Y N N 19.703 11.340 13.026 1.204 0.775 0.176 C4 JXN 2 JXN C5 C3 C 0 1 Y N N 19.704 12.565 12.366 1.432 -0.595 -0.029 C5 JXN 3 JXN C6 C4 C 0 1 Y N N 20.918 13.094 11.945 2.762 -1.041 -0.110 C6 JXN 4 JXN C8 C5 C 0 1 Y N N 17.681 12.073 12.860 -0.716 -0.305 0.059 C8 JXN 5 JXN CAA C6 C 0 1 N N N 18.806 9.344 15.084 -1.166 2.833 -0.932 CAA JXN 6 JXN CAE C7 C 0 1 N N N 17.867 9.893 14.004 -0.883 2.187 0.426 CAE JXN 7 JXN N1 N1 N 0 1 Y N N 22.046 12.406 12.180 3.738 -0.145 -0.007 N1 JXN 8 JXN N3 N2 N 0 1 Y N N 20.873 10.708 13.222 2.244 1.597 0.273 N3 JXN 9 JXN N6 N3 N 0 1 N N N 20.967 14.265 11.314 3.049 -2.381 -0.306 N6 JXN 10 JXN N7 N4 N 0 1 Y N N 18.445 12.996 12.283 0.220 -1.198 -0.090 N7 JXN 11 JXN N9 N5 N 0 1 Y N N 18.427 11.070 13.304 -0.160 0.929 0.227 N9 JXN 12 JXN BR8 BR1 BR 0 0 N N N 15.796 12.165 13.027 -2.572 -0.665 0.046 BR8 JXN 13 JXN H1 H1 H 0 1 N N N 22.936 10.711 12.986 4.297 1.829 0.263 H1 JXN 14 JXN H2 H2 H 0 1 N N N 18.339 8.474 15.569 -0.224 3.032 -1.443 H2 JXN 15 JXN H3 H3 H 0 1 N N N 19.757 9.040 14.623 -1.771 2.157 -1.537 H3 JXN 16 JXN H4 H4 H 0 1 N N N 18.996 10.124 15.836 -1.704 3.769 -0.785 H4 JXN 17 JXN H5 H5 H 0 1 N N N 16.918 10.184 14.478 -0.279 2.863 1.030 H5 JXN 18 JXN H6 H6 H 0 1 N N N 17.680 9.100 13.265 -1.826 1.987 0.936 H6 JXN 19 JXN H7 H7 H 0 1 N N N 21.916 14.482 11.087 3.971 -2.675 -0.369 H7 JXN 20 JXN H8 H8 H 0 1 N N N 20.427 14.214 10.474 2.328 -3.026 -0.380 H8 JXN 21 # # 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 JXN N6 C6 SING N N 1 JXN C6 N1 DOUB Y N 2 JXN C6 C5 SING Y N 3 JXN N1 C2 SING Y N 4 JXN N7 C5 SING Y N 5 JXN N7 C8 DOUB Y N 6 JXN C5 C4 DOUB Y N 7 JXN C2 N3 DOUB Y N 8 JXN C8 BR8 SING N N 9 JXN C8 N9 SING Y N 10 JXN C4 N3 SING Y N 11 JXN C4 N9 SING Y N 12 JXN N9 CAE SING N N 13 JXN CAE CAA SING N N 14 JXN C2 H1 SING N N 15 JXN CAA H2 SING N N 16 JXN CAA H3 SING N N 17 JXN CAA H4 SING N N 18 JXN CAE H5 SING N N 19 JXN CAE H6 SING N N 20 JXN N6 H7 SING N N 21 JXN N6 H8 SING N N 22 # # 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 JXN InChI InChI 1.03 "InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)" JXN InChIKey InChI 1.03 GACDSQLJMZANKT-UHFFFAOYSA-N JXN SMILES_CANONICAL CACTVS 3.385 "CCn1c(Br)nc2c(N)ncnc12" JXN SMILES CACTVS 3.385 "CCn1c(Br)nc2c(N)ncnc12" JXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(ncn2)N)nc1Br" JXN SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(ncn2)N)nc1Br" # _pdbx_chem_comp_identifier.comp_id JXN _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-ethyl-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 JXN "Create component" 2019-04-11 RCSB JXN "Initial release" 2020-02-19 RCSB ##