data_JXW # _chem_comp.id JXW _chem_comp.name "9-(2-chloroethyl)-8-methyl-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 Cl 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 211.651 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXW _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 6RC3 _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 JXW C C1 C 0 1 N N N 16.307 12.169 12.719 0.854 2.948 -0.177 C JXW 1 JXW N N1 N 0 1 Y N N 18.516 13.068 12.055 -1.288 1.702 0.092 N JXW 2 JXW C1 C2 C 0 1 Y N N 17.792 12.162 12.670 -0.010 1.713 -0.151 C1 JXW 3 JXW N1 N2 N 0 1 N N N 21.172 14.324 11.114 -4.121 0.581 0.506 N1 JXW 4 JXW C2 C3 C 0 1 Y N N 19.826 12.658 12.244 -1.747 0.429 0.036 C2 JXW 5 JXW N2 N3 N 0 1 Y N N 22.179 12.523 12.153 -3.092 -1.497 0.076 N2 JXW 6 JXW C3 C4 C 0 1 Y N N 21.055 13.194 11.817 -3.003 -0.178 0.207 C3 JXW 7 JXW N3 N4 N 0 1 Y N N 20.963 10.809 13.334 -0.835 -1.705 -0.378 N3 JXW 8 JXW C4 C5 C 0 1 Y N N 22.068 11.401 12.870 -2.030 -2.230 -0.208 C4 JXW 9 JXW N4 N5 N 0 1 Y N N 18.552 11.181 13.263 0.432 0.444 -0.378 N4 JXW 10 JXW C5 C6 C 0 1 Y N N 19.872 11.496 12.981 -0.649 -0.394 -0.266 C5 JXW 11 JXW C6 C7 C 0 1 N N N 18.065 10.049 14.059 1.809 0.047 -0.685 C6 JXW 12 JXW C7 C8 C 0 1 N N N 18.415 8.752 13.377 2.556 -0.250 0.617 C7 JXW 13 JXW CL CL1 CL 0 0 N N N 19.168 7.611 14.535 4.250 -0.738 0.239 CL JXW 14 JXW H1 H1 H 0 1 N N N 15.925 13.040 12.166 1.254 3.133 0.820 H1 JXW 15 JXW H2 H2 H 0 1 N N N 15.921 11.247 12.261 1.677 2.800 -0.877 H2 JXW 16 JXW H3 H3 H 0 1 N N N 15.975 12.225 13.766 0.257 3.803 -0.494 H3 JXW 17 JXW H4 H4 H 0 1 N N N 22.139 14.507 10.935 -4.982 0.150 0.623 H4 JXW 18 JXW H5 H5 H 0 1 N N N 20.685 14.228 10.246 -4.043 1.543 0.599 H5 JXW 19 JXW H6 H6 H 0 1 N N N 22.998 10.905 13.107 -2.147 -3.299 -0.305 H6 JXW 20 JXW H7 H7 H 0 1 N N N 18.533 10.075 15.054 1.798 -0.845 -1.310 H7 JXW 21 JXW H8 H8 H 0 1 N N N 16.973 10.122 14.165 2.310 0.857 -1.215 H8 JXW 22 JXW H9 H9 H 0 1 N N N 17.499 8.300 12.969 2.566 0.643 1.242 H9 JXW 23 JXW H10 H10 H 0 1 N N N 19.121 8.954 12.558 2.054 -1.059 1.147 H10 JXW 24 # # 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 JXW N1 C3 SING N N 1 JXW C3 N2 DOUB Y N 2 JXW C3 C2 SING Y N 3 JXW N C2 SING Y N 4 JXW N C1 DOUB Y N 5 JXW N2 C4 SING Y N 6 JXW C2 C5 DOUB Y N 7 JXW C1 C SING N N 8 JXW C1 N4 SING Y N 9 JXW C4 N3 DOUB Y N 10 JXW C5 N4 SING Y N 11 JXW C5 N3 SING Y N 12 JXW N4 C6 SING N N 13 JXW C7 C6 SING N N 14 JXW C7 CL SING N N 15 JXW C H1 SING N N 16 JXW C H2 SING N N 17 JXW C H3 SING N N 18 JXW N1 H4 SING N N 19 JXW N1 H5 SING N N 20 JXW C4 H6 SING N N 21 JXW C6 H7 SING N N 22 JXW C6 H8 SING N N 23 JXW C7 H9 SING N N 24 JXW C7 H10 SING N N 25 # # 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 JXW InChI InChI 1.03 "InChI=1S/C8H10ClN5/c1-5-13-6-7(10)11-4-12-8(6)14(5)3-2-9/h4H,2-3H2,1H3,(H2,10,11,12)" JXW InChIKey InChI 1.03 XOAPLONMSUKXAM-UHFFFAOYSA-N JXW SMILES_CANONICAL CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCl" JXW SMILES CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCl" JXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCl)N" JXW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCl)N" # _pdbx_chem_comp_identifier.comp_id JXW _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-(2-chloroethyl)-8-methyl-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 JXW "Create component" 2019-04-11 RCSB JXW "Initial release" 2020-02-19 RCSB ##