data_Z21 # _chem_comp.id Z21 _chem_comp.name "4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Br N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-21 _chem_comp.pdbx_modified_date 2014-09-05 _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 309.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z21 _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 4C37 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Z21 BR BR BR 0 0 N N N 24.065 -9.628 -0.046 -4.465 0.194 -0.064 BR Z21 1 Z21 C C C 0 1 Y N N 25.897 -9.729 0.443 -2.659 -0.364 -0.006 C Z21 2 Z21 C1 C1 C 0 1 Y N N 26.234 -9.606 1.781 -1.656 0.576 -0.132 C1 Z21 3 Z21 C2 C2 C 0 1 Y N N 27.604 -9.729 1.992 -0.333 0.154 -0.087 C2 Z21 4 Z21 N2 N2 N 0 1 Y N N 28.363 -9.686 3.155 0.890 0.774 -0.175 N2 Z21 5 Z21 C6 C6 C 0 1 N N N 27.803 -9.449 4.499 1.126 2.208 -0.358 C6 Z21 6 Z21 C7 C7 C 0 1 N N N 27.351 -10.732 5.144 1.218 2.889 1.009 C7 Z21 7 Z21 C5 C5 C 0 1 Y N N 29.667 -9.876 2.753 1.848 -0.199 -0.058 C5 Z21 8 Z21 N1 N1 N 0 1 Y N N 29.814 -10.006 1.448 1.277 -1.368 0.094 N1 Z21 9 Z21 C3 C3 C 0 1 Y N N 28.518 -9.935 0.949 -0.068 -1.221 0.085 C3 Z21 10 Z21 C4 C4 C 0 1 Y N N 28.029 -10.035 -0.385 -1.146 -2.101 0.204 C4 Z21 11 Z21 N N N 0 1 Y N N 26.717 -9.927 -0.623 -2.381 -1.647 0.160 N Z21 12 Z21 C8 C8 C 0 1 Y N N 30.789 -10.037 3.662 3.308 0.036 -0.099 C8 Z21 13 Z21 C9 C9 C 0 1 Y N N 32.179 -9.977 3.282 4.410 -0.948 0.018 C9 Z21 14 Z21 N5 N5 N 0 1 N N N 32.669 -9.778 2.052 4.331 -2.324 0.193 N5 Z21 15 Z21 N4 N4 N 0 1 Y N N 32.927 -10.156 4.337 5.478 -0.194 -0.086 N4 Z21 16 Z21 O O O 0 1 Y N N 32.049 -10.342 5.379 5.146 0.959 -0.230 O Z21 17 Z21 N3 N3 N 0 1 Y N N 30.714 -10.264 4.953 3.956 1.171 -0.254 N3 Z21 18 Z21 H1 H1 H 0 1 N N N 25.516 -9.434 2.570 -1.896 1.621 -0.263 H1 Z21 19 Z21 H61C H61C H 0 0 N N N 28.574 -8.984 5.131 2.059 2.357 -0.902 H61C Z21 20 Z21 H62C H62C H 0 0 N N N 26.942 -8.770 4.413 0.302 2.642 -0.925 H62C Z21 21 Z21 H71C H71C H 0 0 N N N 26.941 -10.517 6.142 2.042 2.455 1.576 H71C Z21 22 Z21 H72C H72C H 0 0 N N N 26.575 -11.201 4.522 1.394 3.956 0.873 H72C Z21 23 Z21 H73C H73C H 0 0 N N N 28.207 -11.416 5.240 0.285 2.741 1.552 H73C Z21 24 Z21 H4 H4 H 0 1 N N N 28.716 -10.198 -1.202 -0.966 -3.157 0.337 H4 Z21 25 Z21 H51N H51N H 0 0 N N N 33.668 -9.791 2.085 3.464 -2.756 0.253 H51N Z21 26 Z21 H52N H52N H 0 0 N N N 32.346 -10.503 1.443 5.142 -2.852 0.254 H52N Z21 27 # 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 Z21 BR C SING N N 1 Z21 C C1 SING Y N 2 Z21 C N DOUB Y N 3 Z21 C1 C2 DOUB Y N 4 Z21 C2 N2 SING Y N 5 Z21 C2 C3 SING Y N 6 Z21 N2 C6 SING N N 7 Z21 N2 C5 SING Y N 8 Z21 C6 C7 SING N N 9 Z21 C5 N1 DOUB Y N 10 Z21 C5 C8 SING N N 11 Z21 N1 C3 SING Y N 12 Z21 C3 C4 DOUB Y N 13 Z21 C4 N SING Y N 14 Z21 C8 C9 SING Y N 15 Z21 C8 N3 DOUB Y N 16 Z21 C9 N5 SING N N 17 Z21 C9 N4 DOUB Y N 18 Z21 N4 O SING Y N 19 Z21 O N3 SING Y N 20 Z21 C1 H1 SING N N 21 Z21 C6 H61C SING N N 22 Z21 C6 H62C SING N N 23 Z21 C7 H71C SING N N 24 Z21 C7 H72C SING N N 25 Z21 C7 H73C SING N N 26 Z21 C4 H4 SING N N 27 Z21 N5 H51N SING N N 28 Z21 N5 H52N SING N N 29 # 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 Z21 SMILES ACDLabs 12.01 "Brc1ncc2nc(n(c2c1)CC)c3nonc3N" Z21 InChI InChI 1.03 "InChI=1S/C10H9BrN6O/c1-2-17-6-3-7(11)13-4-5(6)14-10(17)8-9(12)16-18-15-8/h3-4H,2H2,1H3,(H2,12,16)" Z21 InChIKey InChI 1.03 BDVLCOBTGBLROW-UHFFFAOYSA-N Z21 SMILES_CANONICAL CACTVS 3.385 "CCn1c2cc(Br)ncc2nc1c3nonc3N" Z21 SMILES CACTVS 3.385 "CCn1c2cc(Br)ncc2nc1c3nonc3N" Z21 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c2cc(ncc2nc1c3c(non3)N)Br" Z21 SMILES "OpenEye OEToolkits" 1.9.2 "CCn1c2cc(ncc2nc1c3c(non3)N)Br" # 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 Z21 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine" Z21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(6-bromanyl-1-ethyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-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 Z21 "Create component" 2013-08-21 EBI Z21 "Other modification" 2013-08-27 EBI Z21 "Initial release" 2013-10-09 RCSB Z21 "Modify descriptor" 2014-09-05 RCSB #