data_LJJ # _chem_comp.id LJJ _chem_comp.name "N-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 195.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJJ _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 5QP7 _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 LJJ N1 N1 N 0 1 Y N N -36.817 18.965 76.341 2.779 -1.058 -0.636 N1 LJJ 1 LJJ N3 N2 N 0 1 N N N -39.193 18.410 78.910 0.257 1.055 0.426 N3 LJJ 2 LJJ C4 C1 C 0 1 N N N -39.763 19.367 79.866 -1.034 0.457 0.078 C4 LJJ 3 LJJ C5 C2 C 0 1 N N N -41.040 19.962 79.274 -1.462 -0.491 1.166 C5 LJJ 4 LJJ C6 C3 C 0 1 N N N -41.567 21.185 79.991 -2.242 -1.702 0.619 C6 LJJ 5 LJJ C7 C4 C 0 1 N N N -41.703 21.058 81.490 -3.249 -1.318 -0.481 C7 LJJ 6 LJJ C8 C5 C 0 1 N N N -40.398 20.994 82.237 -3.994 -0.050 -0.162 C8 LJJ 7 LJJ C10 C6 C 0 1 N N N -39.965 18.678 81.215 -2.099 1.564 -0.054 C10 LJJ 8 LJJ C1 C7 C 0 1 N N N -35.134 20.516 77.348 5.018 -0.087 -0.068 C1 LJJ 9 LJJ C2 C8 C 0 1 Y N N -36.342 19.673 77.300 3.512 -0.117 -0.119 C2 LJJ 10 LJJ C3 C9 C 0 1 Y N N -38.154 18.758 78.034 1.431 0.399 0.106 C3 LJJ 11 LJJ C9 C10 C 0 1 N N N -39.866 19.595 82.423 -3.257 1.132 -0.823 C9 LJJ 12 LJJ N2 N3 N 0 1 Y N N -37.998 18.365 76.804 1.535 -0.756 -0.505 N2 LJJ 13 LJJ O1 O1 O 0 1 Y N N -37.136 19.587 78.402 2.681 0.828 0.363 O1 LJJ 14 LJJ H1 H1 H 0 1 N N N -39.952 18.104 78.335 0.288 1.910 0.882 H1 LJJ 15 LJJ H2 H2 H 0 1 N N N -39.045 20.188 80.011 -0.946 -0.081 -0.866 H2 LJJ 16 LJJ H3 H3 H 0 1 N N N -40.835 20.241 78.230 -0.576 -0.849 1.690 H3 LJJ 17 LJJ H4 H4 H 0 1 N N N -41.821 19.188 79.300 -2.095 0.046 1.872 H4 LJJ 18 LJJ H5 H5 H 0 1 N N N -40.882 22.020 79.783 -1.532 -2.421 0.210 H5 LJJ 19 LJJ H6 H6 H 0 1 N N N -42.561 21.416 79.580 -2.781 -2.173 1.441 H6 LJJ 20 LJJ H7 H7 H 0 1 N N N -42.266 21.928 81.858 -2.712 -1.184 -1.420 H7 LJJ 21 LJJ H8 H8 H 0 1 N N N -42.267 20.139 81.706 -3.968 -2.128 -0.600 H8 LJJ 22 LJJ H9 H9 H 0 1 N N N -39.651 21.577 81.679 -5.010 -0.113 -0.553 H9 LJJ 23 LJJ H10 H10 H 0 1 N N N -40.546 21.443 83.230 -4.024 0.095 0.918 H10 LJJ 24 LJJ H11 H11 H 0 1 N N N -40.964 18.217 81.217 -2.428 1.859 0.943 H11 LJJ 25 LJJ H12 H12 H 0 1 N N N -39.199 17.895 81.317 -1.652 2.428 -0.545 H12 LJJ 26 LJJ H13 H13 H 0 1 N N N -34.620 20.477 76.376 5.402 0.401 -0.963 H13 LJJ 27 LJJ H14 H14 H 0 1 N N N -35.420 21.555 77.570 5.341 0.465 0.814 H14 LJJ 28 LJJ H15 H15 H 0 1 N N N -34.460 20.146 78.134 5.400 -1.107 -0.019 H15 LJJ 29 LJJ H16 H16 H 0 1 N N N -40.427 19.129 83.246 -2.927 0.831 -1.818 H16 LJJ 30 LJJ H17 H17 H 0 1 N N N -38.804 19.673 82.700 -3.948 1.969 -0.921 H17 LJJ 31 # # 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 LJJ N1 N2 SING Y N 1 LJJ N1 C2 DOUB Y N 2 LJJ N2 C3 DOUB Y N 3 LJJ C2 C1 SING N N 4 LJJ C2 O1 SING Y N 5 LJJ C3 O1 SING Y N 6 LJJ C3 N3 SING N N 7 LJJ N3 C4 SING N N 8 LJJ C5 C4 SING N N 9 LJJ C5 C6 SING N N 10 LJJ C4 C10 SING N N 11 LJJ C6 C7 SING N N 12 LJJ C10 C9 SING N N 13 LJJ C7 C8 SING N N 14 LJJ C8 C9 SING N N 15 LJJ N3 H1 SING N N 16 LJJ C4 H2 SING N N 17 LJJ C5 H3 SING N N 18 LJJ C5 H4 SING N N 19 LJJ C6 H5 SING N N 20 LJJ C6 H6 SING N N 21 LJJ C7 H7 SING N N 22 LJJ C7 H8 SING N N 23 LJJ C8 H9 SING N N 24 LJJ C8 H10 SING N N 25 LJJ C10 H11 SING N N 26 LJJ C10 H12 SING N N 27 LJJ C1 H13 SING N N 28 LJJ C1 H14 SING N N 29 LJJ C1 H15 SING N N 30 LJJ C9 H16 SING N N 31 LJJ C9 H17 SING N N 32 # # 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 LJJ SMILES ACDLabs 12.01 "n2nc(NC1CCCCCC1)oc2C" LJJ InChI InChI 1.03 "InChI=1S/C10H17N3O/c1-8-12-13-10(14-8)11-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,11,13)" LJJ InChIKey InChI 1.03 BHDKFMDJCREHTJ-UHFFFAOYSA-N LJJ SMILES_CANONICAL CACTVS 3.385 "Cc1oc(NC2CCCCCC2)nn1" LJJ SMILES CACTVS 3.385 "Cc1oc(NC2CCCCCC2)nn1" LJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc(o1)NC2CCCCCC2" LJJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc(o1)NC2CCCCCC2" # # 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 LJJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-amine" LJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cycloheptyl-5-methyl-1,3,4-oxadiazol-2-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 LJJ "Create component" 2019-02-22 RCSB LJJ "Initial release" 2019-05-08 RCSB ##