data_JXH # _chem_comp.id JXH _chem_comp.name "8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Br N5 O" _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 298.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXH _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 6RC0 _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 JXH C2 C1 C 0 1 Y N N 17.281 12.466 12.800 0.184 -0.905 -0.011 C2 JXH 1 JXH C3 C2 C 0 1 Y N N 19.296 12.804 12.353 2.260 -0.275 -0.007 C3 JXH 2 JXH C4 C3 C 0 1 Y N N 20.450 13.271 11.981 3.657 -0.127 -0.022 C4 JXH 3 JXH C5 C4 C 0 1 Y N N 21.496 11.373 12.738 3.381 2.161 0.110 C5 JXH 4 JXH C6 C5 C 0 1 N N R 17.188 10.287 13.820 -1.025 1.305 0.139 C6 JXH 5 JXH C7 C6 C 0 1 N N N 17.025 9.219 12.788 -1.683 1.378 -1.242 C7 JXH 6 JXH C10 C7 C 0 1 N N N 17.073 8.558 15.411 -3.143 1.520 1.243 C10 JXH 7 JXH C1 C8 C 0 1 Y N N 19.192 11.624 12.939 1.470 0.885 0.070 C1 JXH 8 JXH C8 C9 C 0 1 N N N 17.883 8.030 13.155 -2.960 2.218 -1.146 C8 JXH 9 JXH C9 C10 C 0 1 N N N 17.328 7.435 14.445 -3.886 1.602 -0.093 C9 JXH 10 JXH N1 N1 N 0 1 Y N N 17.921 11.411 13.216 0.166 0.456 0.068 N1 JXH 11 JXH N2 N2 N 0 1 Y N N 20.270 10.886 13.141 2.068 2.070 0.126 N2 JXH 12 JXH N3 N3 N 0 1 Y N N 18.106 13.329 12.272 1.413 -1.332 -0.052 N3 JXH 13 JXH N4 N4 N 0 1 Y N N 21.566 12.613 12.149 4.164 1.100 0.038 N4 JXH 14 JXH N5 N5 N 0 1 N N N 20.434 14.435 11.430 4.486 -1.233 -0.097 N5 JXH 15 JXH O1 O1 O 0 1 N N N 17.809 9.685 14.946 -1.950 0.752 1.077 O1 JXH 16 JXH BR1 BR1 BR 0 0 N N N 15.480 12.670 12.962 -1.351 -2.010 -0.049 BR1 JXH 17 JXH H1 H1 H 0 1 N N N 22.391 10.786 12.884 3.835 3.140 0.156 H1 JXH 18 JXH H2 H2 H 0 1 N N N 16.187 10.640 14.108 -0.739 2.307 0.458 H2 JXH 19 JXH H3 H3 H 0 1 N N N 17.336 9.607 11.807 -0.995 1.841 -1.949 H3 JXH 20 JXH H4 H4 H 0 1 N N N 15.970 8.910 12.743 -1.933 0.373 -1.580 H4 JXH 21 JXH H5 H5 H 0 1 N N N 15.999 8.794 15.440 -2.885 2.525 1.577 H5 JXH 22 JXH H6 H6 H 0 1 N N N 17.413 8.274 16.418 -3.783 1.044 1.986 H6 JXH 23 JXH H7 H7 H 0 1 N N N 17.847 7.280 12.351 -2.706 3.238 -0.856 H7 JXH 24 JXH H8 H8 H 0 1 N N N 18.923 8.353 13.309 -3.464 2.228 -2.113 H8 JXH 25 JXH H9 H9 H 0 1 N N N 16.388 6.904 14.235 -4.181 0.601 -0.408 H9 JXH 26 JXH H10 H10 H 0 1 N N N 18.058 6.733 14.875 -4.774 2.225 0.021 H10 JXH 27 JXH H11 H11 H 0 1 N N N 21.366 14.700 11.183 5.449 -1.117 -0.106 H11 JXH 28 JXH H12 H12 H 0 1 N N N 19.867 14.406 10.607 4.103 -2.123 -0.140 H12 JXH 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 JXH N5 C4 SING N N 1 JXH C4 N4 DOUB Y N 2 JXH C4 C3 SING Y N 3 JXH N4 C5 SING Y N 4 JXH N3 C3 SING Y N 5 JXH N3 C2 DOUB Y N 6 JXH C3 C1 DOUB Y N 7 JXH C5 N2 DOUB Y N 8 JXH C7 C8 SING N N 9 JXH C7 C6 SING N N 10 JXH C2 BR1 SING N N 11 JXH C2 N1 SING Y N 12 JXH C1 N2 SING Y N 13 JXH C1 N1 SING Y N 14 JXH C8 C9 SING N N 15 JXH N1 C6 SING N N 16 JXH C6 O1 SING N N 17 JXH C9 C10 SING N N 18 JXH O1 C10 SING N N 19 JXH C5 H1 SING N N 20 JXH C6 H2 SING N N 21 JXH C7 H3 SING N N 22 JXH C7 H4 SING N N 23 JXH C10 H5 SING N N 24 JXH C10 H6 SING N N 25 JXH C8 H7 SING N N 26 JXH C8 H8 SING N N 27 JXH C9 H9 SING N N 28 JXH C9 H10 SING N N 29 JXH N5 H11 SING N N 30 JXH N5 H12 SING N N 31 # # 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 JXH InChI InChI 1.03 "InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1" JXH InChIKey InChI 1.03 FIUISBLUSBJAII-ZCFIWIBFSA-N JXH SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@H]3CCCCO3)c(Br)nc12" JXH SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12" JXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)[C@H]3CCCCO3)N" JXH SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)Br)C3CCCCO3)N" # _pdbx_chem_comp_identifier.comp_id JXH _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-[(2~{R})-oxan-2-yl]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 JXH "Create component" 2019-04-11 RCSB JXH "Initial release" 2020-02-19 RCSB ##