data_3Y7 # _chem_comp.id 3Y7 _chem_comp.name "7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-10 _chem_comp.pdbx_modified_date 2017-03-24 _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 220.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Y7 _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 4X70 _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 3Y7 N N1 N 0 1 N N N 22.379 50.056 11.434 -3.877 1.714 -0.021 N 3Y7 1 3Y7 C C1 C 0 1 Y N N 21.713 51.079 10.843 -2.579 1.198 -0.011 C 3Y7 2 3Y7 C9 C2 C 0 1 Y N N 20.597 51.642 11.445 -2.359 -0.241 0.002 C9 3Y7 3 3Y7 N3 N2 N 0 1 Y N N 19.981 51.342 12.611 -3.057 -1.346 0.010 N3 3Y7 4 3Y7 O1 O1 O 0 1 Y N N 18.967 52.195 12.678 -2.299 -2.296 0.021 O1 3Y7 5 3Y7 N2 N3 N 0 1 Y N N 18.884 53.028 11.645 -1.111 -2.036 0.023 N2 3Y7 6 3Y7 C8 C3 C 0 1 Y N N 19.913 52.703 10.824 -0.958 -0.737 0.011 C8 3Y7 7 3Y7 C3 C4 C 0 1 Y N N 20.347 53.219 9.588 0.118 0.243 0.006 C3 3Y7 8 3Y7 C2 C5 C 0 1 Y N N 21.477 52.628 9.012 -0.188 1.570 -0.007 C2 3Y7 9 3Y7 C1 C6 C 0 1 Y N N 22.149 51.579 9.630 -1.504 2.037 -0.021 C1 3Y7 10 3Y7 N1 N4 N 0 1 N N N 19.669 54.286 8.924 1.452 -0.174 0.014 N1 3Y7 11 3Y7 C7 C7 C 0 1 N N N 19.820 54.459 7.467 2.141 0.239 -1.217 C7 3Y7 12 3Y7 C6 C8 C 0 1 N N N 19.831 55.946 7.147 3.578 -0.287 -1.193 C6 3Y7 13 3Y7 O O2 O 0 1 N N N 18.610 56.507 7.611 4.236 0.192 -0.017 O 3Y7 14 3Y7 C5 C9 C 0 1 N N N 18.599 56.556 9.035 3.593 -0.193 1.201 C5 3Y7 15 3Y7 C4 C10 C 0 1 N N N 18.764 55.176 9.680 2.156 0.335 1.201 C4 3Y7 16 3Y7 H1 H1 H 0 1 N N N 21.932 49.821 12.297 -4.638 1.112 -0.018 H1 3Y7 17 3Y7 H2 H2 H 0 1 N N N 22.373 49.260 10.828 -4.018 2.674 -0.026 H2 3Y7 18 3Y7 H3 H3 H 0 1 N N N 21.837 52.996 8.063 0.618 2.289 -0.010 H3 3Y7 19 3Y7 H4 H4 H 0 1 N N N 23.021 51.150 9.158 -1.678 3.103 -0.031 H4 3Y7 20 3Y7 H5 H5 H 0 1 N N N 18.979 53.976 6.948 1.618 -0.169 -2.082 H5 3Y7 21 3Y7 H6 H6 H 0 1 N N N 20.765 54.003 7.137 2.152 1.327 -1.280 H6 3Y7 22 3Y7 H7 H7 H 0 1 N N N 20.680 56.430 7.653 3.566 -1.377 -1.185 H7 3Y7 23 3Y7 H8 H8 H 0 1 N N N 19.920 56.093 6.060 4.110 0.065 -2.077 H8 3Y7 24 3Y7 H9 H9 H 0 1 N N N 19.424 57.201 9.370 3.581 -1.280 1.278 H9 3Y7 25 3Y7 H10 H10 H 0 1 N N N 17.641 56.985 9.364 4.135 0.227 2.048 H10 3Y7 26 3Y7 H11 H11 H 0 1 N N N 17.775 54.698 9.742 2.168 1.424 1.177 H11 3Y7 27 3Y7 H12 H12 H 0 1 N N N 19.171 55.310 10.693 1.643 -0.004 2.101 H12 3Y7 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 3Y7 C6 C7 SING N N 1 3Y7 C6 O SING N N 2 3Y7 C7 N1 SING N N 3 3Y7 O C5 SING N N 4 3Y7 N1 C3 SING N N 5 3Y7 N1 C4 SING N N 6 3Y7 C2 C3 DOUB Y N 7 3Y7 C2 C1 SING Y N 8 3Y7 C5 C4 SING N N 9 3Y7 C3 C8 SING Y N 10 3Y7 C1 C DOUB Y N 11 3Y7 C8 C9 SING Y N 12 3Y7 C8 N2 DOUB Y N 13 3Y7 C N SING N N 14 3Y7 C C9 SING Y N 15 3Y7 C9 N3 DOUB Y N 16 3Y7 N2 O1 SING Y N 17 3Y7 N3 O1 SING Y N 18 3Y7 N H1 SING N N 19 3Y7 N H2 SING N N 20 3Y7 C2 H3 SING N N 21 3Y7 C1 H4 SING N N 22 3Y7 C7 H5 SING N N 23 3Y7 C7 H6 SING N N 24 3Y7 C6 H7 SING N N 25 3Y7 C6 H8 SING N N 26 3Y7 C5 H9 SING N N 27 3Y7 C5 H10 SING N N 28 3Y7 C4 H11 SING N N 29 3Y7 C4 H12 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 3Y7 SMILES ACDLabs 12.01 "n1onc2c(ccc(c12)N)N3CCOCC3" 3Y7 InChI InChI 1.03 "InChI=1S/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2" 3Y7 InChIKey InChI 1.03 LWCSTSZSZFUHAT-UHFFFAOYSA-N 3Y7 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(N2CCOCC2)c3nonc13" 3Y7 SMILES CACTVS 3.385 "Nc1ccc(N2CCOCC2)c3nonc13" 3Y7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1N)non2)N3CCOCC3" 3Y7 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1N)non2)N3CCOCC3" # 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 3Y7 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine" 3Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-morpholin-4-yl-2,1,3-benzoxadiazol-7-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 3Y7 "Create component" 2014-12-10 EBI 3Y7 "Initial release" 2017-03-29 RCSB #