data_AEY # _chem_comp.id AEY _chem_comp.name "7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-13 _chem_comp.pdbx_modified_date 2018-04-13 _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 242.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEY _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 5WDJ _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 AEY C05 C1 C 0 1 Y N N -22.793 -51.329 15.963 -3.415 0.177 1.197 C05 AEY 1 AEY C06 C2 C 0 1 Y N N -22.602 -49.951 15.835 -2.768 0.419 0.000 C06 AEY 2 AEY C01 C3 C 0 1 Y N N -24.210 -50.949 17.879 -5.359 -0.544 0.000 C01 AEY 3 AEY N14 N1 N 0 1 Y N N -19.868 -47.919 16.132 1.286 1.419 0.000 N14 AEY 4 AEY C11 C4 C 0 1 N N N -21.726 -49.408 14.723 -1.356 0.947 0.000 C11 AEY 5 AEY C02 C5 C 0 1 Y N N -24.024 -49.571 17.759 -4.710 -0.307 -1.197 C02 AEY 6 AEY C03 C6 C 0 1 Y N N -23.598 -51.829 16.985 -4.710 -0.308 1.197 C03 AEY 7 AEY C04 C7 C 0 1 Y N N -23.219 -49.073 16.732 -3.415 0.177 -1.197 C04 AEY 8 AEY N17 N2 N 0 1 N N N -19.432 -45.963 17.334 2.946 3.063 0.000 N17 AEY 9 AEY C10 C8 C 0 1 Y N N -19.041 -47.202 16.942 2.578 1.728 -0.001 C10 AEY 10 AEY C09 C9 C 0 1 Y N N -19.528 -49.155 15.708 0.882 0.156 -0.000 C09 AEY 11 AEY C07 C10 C 0 1 Y N N -18.218 -49.712 16.151 1.847 -0.855 -0.000 C07 AEY 12 AEY N12 N3 N 0 1 Y N N -17.548 -50.868 15.951 1.838 -2.226 -0.001 N12 AEY 13 AEY N15 N4 N 0 1 Y N N -16.337 -50.786 16.662 3.061 -2.633 -0.000 N15 AEY 14 AEY N16 N5 N 0 1 Y N N -16.286 -49.536 17.304 3.889 -1.647 0.000 N16 AEY 15 AEY C08 C11 C 0 1 Y N N -17.441 -48.914 16.974 3.205 -0.490 0.000 C08 AEY 16 AEY N13 N6 N 0 1 Y N N -17.842 -47.683 17.367 3.524 0.806 -0.000 N13 AEY 17 AEY O18 O1 O 0 1 N N N -20.379 -49.857 14.898 -0.438 -0.148 -0.000 O18 AEY 18 AEY H1 H1 H 0 1 N N N -22.317 -52.007 15.270 -2.908 0.362 2.133 H1 AEY 19 AEY H2 H2 H 0 1 N N N -24.833 -51.338 18.671 -6.371 -0.923 0.000 H2 AEY 20 AEY H3 H3 H 0 1 N N N -21.749 -48.308 14.745 -1.196 1.556 -0.890 H3 AEY 21 AEY H4 H4 H 0 1 N N N -22.106 -49.764 13.754 -1.196 1.555 0.890 H4 AEY 22 AEY H5 H5 H 0 1 N N N -24.499 -48.895 18.455 -5.214 -0.500 -2.132 H5 AEY 23 AEY H6 H6 H 0 1 N N N -23.748 -52.894 17.085 -5.214 -0.502 2.132 H6 AEY 24 AEY H7 H7 H 0 1 N N N -23.073 -48.008 16.630 -2.909 0.366 -2.132 H7 AEY 25 AEY H8 H8 H 0 1 N N N -20.327 -45.755 16.940 2.265 3.754 0.002 H8 AEY 26 AEY H9 H9 H 0 1 N N N -19.492 -45.933 18.332 3.885 3.308 -0.000 H9 AEY 27 AEY H10 H10 H 0 1 N N N -17.857 -51.642 15.398 1.049 -2.791 -0.000 H10 AEY 28 # 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 AEY C11 O18 SING N N 1 AEY C11 C06 SING N N 2 AEY O18 C09 SING N N 3 AEY C09 N14 DOUB Y N 4 AEY C09 C07 SING Y N 5 AEY C06 C05 DOUB Y N 6 AEY C06 C04 SING Y N 7 AEY N12 C07 SING Y N 8 AEY N12 N15 SING Y N 9 AEY C05 C03 SING Y N 10 AEY N14 C10 SING Y N 11 AEY C07 C08 DOUB Y N 12 AEY N15 N16 DOUB Y N 13 AEY C04 C02 DOUB Y N 14 AEY C10 N17 SING N N 15 AEY C10 N13 DOUB Y N 16 AEY C08 N16 SING Y N 17 AEY C08 N13 SING Y N 18 AEY C03 C01 DOUB Y N 19 AEY C02 C01 SING Y N 20 AEY C05 H1 SING N N 21 AEY C01 H2 SING N N 22 AEY C11 H3 SING N N 23 AEY C11 H4 SING N N 24 AEY C02 H5 SING N N 25 AEY C03 H6 SING N N 26 AEY C04 H7 SING N N 27 AEY N17 H8 SING N N 28 AEY N17 H9 SING N N 29 AEY N12 H10 SING N N 30 # 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 AEY SMILES ACDLabs 12.01 "c1ccccc1COc2nc(N)nc3c2nnn3" AEY InChI InChI 1.03 "InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)" AEY InChIKey InChI 1.03 ZHTBAYPUCDCQPX-UHFFFAOYSA-N AEY SMILES_CANONICAL CACTVS 3.385 "Nc1nc(OCc2ccccc2)c3[nH]nnc3n1" AEY SMILES CACTVS 3.385 "Nc1nc(OCc2ccccc2)c3[nH]nnc3n1" AEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2c3c(nc(n2)N)nn[nH]3" AEY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2c3c(nc(n2)N)nn[nH]3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AEY "SYSTEMATIC NAME" ACDLabs 12.01 "7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine" AEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-phenylmethoxy-1~{H}-[1,2,3]triazolo[4,5-d]pyrimidin-5-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 AEY "Create component" 2017-07-13 RCSB AEY "Initial release" 2018-04-18 RCSB #