data_JXZ # _chem_comp.id JXZ _chem_comp.name "2-(6-azanyl-8-methyl-purin-9-yl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 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 193.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXZ _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 6RC4 _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 JXZ C2 C1 C 0 1 Y N N 21.565 11.595 12.454 1.842 2.118 0.192 C2 JXZ 1 JXZ C4 C2 C 0 1 Y N N 19.269 11.779 12.765 0.263 0.448 0.250 C4 JXZ 2 JXZ C5 C3 C 0 1 Y N N 19.299 13.004 12.109 1.266 -0.495 -0.032 C5 JXZ 3 JXZ C6 C4 C 0 1 Y N N 20.512 13.481 11.630 2.585 -0.035 -0.184 C6 JXZ 4 JXZ N7 N1 N 0 1 Y N N 18.061 13.494 12.072 0.669 -1.710 -0.082 N7 JXZ 5 JXZ C8 C5 C 0 1 Y N N 17.283 12.613 12.687 -0.606 -1.576 0.146 C8 JXZ 6 JXZ CAA C6 C 0 1 N N N 15.779 12.777 12.873 -1.603 -2.705 0.174 CAA JXZ 7 JXZ CAE C7 C 0 1 N N N 16.805 9.430 12.815 -2.928 0.653 -0.668 CAE JXZ 8 JXZ CAF C8 C 0 1 N N N 17.429 10.419 13.827 -2.232 0.288 0.645 CAF JXZ 9 JXZ N1 N2 N 0 1 Y N N 21.624 12.757 11.817 2.819 1.268 -0.069 N1 JXZ 10 JXZ N3 N3 N 0 1 Y N N 20.423 11.104 12.927 0.594 1.732 0.352 N3 JXZ 11 JXZ N6 N4 N 0 1 N N N 20.572 14.645 10.993 3.616 -0.918 -0.457 N6 JXZ 12 JXZ N9 N5 N 0 1 Y N N 17.999 11.584 13.123 -0.905 -0.263 0.357 N9 JXZ 13 JXZ OAC O1 O 0 1 N N N 17.771 8.944 11.869 -4.222 1.191 -0.387 OAC JXZ 14 JXZ H1 H1 H 0 1 N N N 22.474 11.029 12.593 2.076 3.168 0.281 H1 JXZ 15 JXZ H2 H2 H 0 1 N N N 15.455 13.726 12.422 -1.676 -3.101 1.188 H2 JXZ 16 JXZ H3 H3 H 0 1 N N N 15.256 11.942 12.384 -2.578 -2.337 -0.143 H3 JXZ 17 JXZ H4 H4 H 0 1 N N N 15.541 12.781 13.947 -1.275 -3.496 -0.501 H4 JXZ 18 JXZ H5 H5 H 0 1 N N N 16.000 9.943 12.268 -2.334 1.396 -1.200 H5 JXZ 19 JXZ H6 H6 H 0 1 N N N 16.387 8.575 13.366 -3.032 -0.239 -1.285 H6 JXZ 20 JXZ H7 H7 H 0 1 N N N 16.651 10.762 14.525 -2.129 1.181 1.262 H7 JXZ 21 JXZ H8 H8 H 0 1 N N N 18.226 9.909 14.388 -2.826 -0.454 1.177 H8 JXZ 22 JXZ H9 H9 H 0 1 N N N 21.517 14.829 10.722 4.521 -0.587 -0.567 H9 JXZ 23 JXZ H10 H10 H 0 1 N N N 19.993 14.609 10.179 3.432 -1.867 -0.538 H10 JXZ 24 JXZ H11 H11 H 0 1 N N N 17.350 8.342 11.267 -4.722 1.445 -1.175 H11 JXZ 25 # # 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 JXZ N6 C6 SING N N 1 JXZ C6 N1 DOUB Y N 2 JXZ C6 C5 SING Y N 3 JXZ N1 C2 SING Y N 4 JXZ OAC CAE SING N N 5 JXZ N7 C5 SING Y N 6 JXZ N7 C8 DOUB Y N 7 JXZ C5 C4 DOUB Y N 8 JXZ C2 N3 DOUB Y N 9 JXZ C8 CAA SING N N 10 JXZ C8 N9 SING Y N 11 JXZ C4 N3 SING Y N 12 JXZ C4 N9 SING Y N 13 JXZ CAE CAF SING N N 14 JXZ N9 CAF SING N N 15 JXZ C2 H1 SING N N 16 JXZ CAA H2 SING N N 17 JXZ CAA H3 SING N N 18 JXZ CAA H4 SING N N 19 JXZ CAE H5 SING N N 20 JXZ CAE H6 SING N N 21 JXZ CAF H7 SING N N 22 JXZ CAF H8 SING N N 23 JXZ N6 H9 SING N N 24 JXZ N6 H10 SING N N 25 JXZ OAC H11 SING N N 26 # # 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 JXZ InChI InChI 1.03 "InChI=1S/C8H11N5O/c1-5-12-6-7(9)10-4-11-8(6)13(5)2-3-14/h4,14H,2-3H2,1H3,(H2,9,10,11)" JXZ InChIKey InChI 1.03 JSYNJZZGNMUJED-UHFFFAOYSA-N JXZ SMILES_CANONICAL CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCO" JXZ SMILES CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCO" JXZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCO)N" JXZ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCO)N" # _pdbx_chem_comp_identifier.comp_id JXZ _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 "2-(6-azanyl-8-methyl-purin-9-yl)ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JXZ "Create component" 2019-04-11 RCSB JXZ "Initial release" 2020-02-19 RCSB ##