data_LFG # _chem_comp.id LFG _chem_comp.name "N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 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 221.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFG _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 5QOZ _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 LFG N1 N1 N 0 1 Y N N -36.174 18.727 75.380 2.166 -0.868 -0.368 N1 LFG 1 LFG N3 N2 N 0 1 N N N -38.637 18.359 77.915 -0.517 1.136 0.491 N3 LFG 2 LFG C4 C1 C 0 1 Y N N -35.746 19.531 76.297 2.819 0.120 0.168 C4 LFG 3 LFG C5 C2 C 0 1 Y N N -37.574 18.639 77.034 0.706 0.534 0.256 C5 LFG 4 LFG C6 C3 C 0 1 N N N -38.940 19.245 79.045 -1.753 0.465 0.082 C6 LFG 5 LFG C7 C4 C 0 1 N N N -39.415 18.410 80.232 -2.862 1.514 -0.140 C7 LFG 6 LFG C8 C5 C 0 1 N N N -39.352 19.170 81.530 -3.949 1.007 -0.965 C8 LFG 7 LFG C10 C6 C 0 1 N N N -40.829 21.109 80.831 -3.840 -1.431 -0.563 C10 LFG 8 LFG C1 C7 C 0 1 N N N -33.462 20.025 77.319 5.148 -1.008 -0.042 C1 LFG 9 LFG C11 C8 C 0 1 N N N -41.107 20.645 79.422 -2.883 -1.740 0.604 C11 LFG 10 LFG C12 C9 C 0 1 N N N -39.892 20.347 78.578 -2.199 -0.479 1.165 C12 LFG 11 LFG C2 C10 C 0 1 N N N -33.238 19.753 75.880 5.148 0.202 -0.978 C2 LFG 12 LFG C3 C11 C 0 1 N N N -34.551 20.357 76.326 4.316 0.227 0.307 C3 LFG 13 LFG C9 C12 C 0 1 N N N -40.556 20.013 81.828 -4.665 -0.197 -0.319 C9 LFG 14 LFG N2 N3 N 0 1 Y N N -37.367 18.152 75.840 0.903 -0.627 -0.318 N2 LFG 15 LFG O1 O1 O 0 1 Y N N -36.580 19.509 77.369 1.914 1.032 0.576 O1 LFG 16 LFG H1 H1 H 0 1 N N N -39.465 18.319 77.356 -0.556 2.002 0.926 H1 LFG 17 LFG H2 H2 H 0 1 N N N -38.003 19.735 79.349 -1.582 -0.087 -0.842 H2 LFG 18 LFG H3 H3 H 0 1 N N N -40.456 18.102 80.053 -3.264 1.813 0.827 H3 LFG 19 LFG H4 H4 H 0 1 N N N -38.777 17.518 80.314 -2.429 2.388 -0.626 H4 LFG 20 LFG H5 H5 H 0 1 N N N -39.234 18.442 82.346 -4.674 1.805 -1.125 H5 LFG 21 LFG H6 H6 H 0 1 N N N -38.473 19.830 81.497 -3.546 0.700 -1.931 H6 LFG 22 LFG H7 H7 H 0 1 N N N -39.950 21.770 80.804 -3.255 -1.291 -1.472 H7 LFG 23 LFG H8 H8 H 0 1 N N N -41.704 21.676 81.181 -4.509 -2.281 -0.702 H8 LFG 24 LFG H9 H9 H 0 1 N N N -33.596 19.188 78.020 4.613 -1.899 -0.371 H9 LFG 25 LFG H10 H10 H 0 1 N N N -32.908 20.835 77.816 6.048 -1.191 0.545 H10 LFG 26 LFG H11 H11 H 0 1 N N N -41.685 21.432 78.915 -3.446 -2.220 1.404 H11 LFG 27 LFG H12 H12 H 0 1 N N N -41.710 19.727 79.482 -2.114 -2.429 0.254 H12 LFG 28 LFG H13 H13 H 0 1 N N N -39.307 21.276 78.509 -1.329 -0.780 1.750 H13 LFG 29 LFG H14 H14 H 0 1 N N N -40.251 20.065 77.577 -2.899 0.040 1.820 H14 LFG 30 LFG H15 H15 H 0 1 N N N -33.207 18.715 75.516 6.048 0.816 -1.006 H15 LFG 31 LFG H16 H16 H 0 1 N N N -32.519 20.362 75.312 4.613 0.108 -1.923 H16 LFG 32 LFG H17 H17 H 0 1 N N N -34.683 21.426 76.103 4.668 0.858 1.123 H17 LFG 33 LFG H18 H18 H 0 1 N N N -40.411 20.478 82.815 -4.766 -0.030 0.753 H18 LFG 34 LFG H19 H19 H 0 1 N N N -41.435 19.353 81.859 -5.651 -0.320 -0.767 H19 LFG 35 # # 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 LFG N1 N2 SING Y N 1 LFG N1 C4 DOUB Y N 2 LFG N2 C5 DOUB Y N 3 LFG C2 C3 SING N N 4 LFG C2 C1 SING N N 5 LFG C4 C3 SING N N 6 LFG C4 O1 SING Y N 7 LFG C3 C1 SING N N 8 LFG C5 O1 SING Y N 9 LFG C5 N3 SING N N 10 LFG N3 C6 SING N N 11 LFG C12 C6 SING N N 12 LFG C12 C11 SING N N 13 LFG C6 C7 SING N N 14 LFG C11 C10 SING N N 15 LFG C7 C8 SING N N 16 LFG C10 C9 SING N N 17 LFG C8 C9 SING N N 18 LFG N3 H1 SING N N 19 LFG C6 H2 SING N N 20 LFG C7 H3 SING N N 21 LFG C7 H4 SING N N 22 LFG C8 H5 SING N N 23 LFG C8 H6 SING N N 24 LFG C10 H7 SING N N 25 LFG C10 H8 SING N N 26 LFG C1 H9 SING N N 27 LFG C1 H10 SING N N 28 LFG C11 H11 SING N N 29 LFG C11 H12 SING N N 30 LFG C12 H13 SING N N 31 LFG C12 H14 SING N N 32 LFG C2 H15 SING N N 33 LFG C2 H16 SING N N 34 LFG C3 H17 SING N N 35 LFG C9 H18 SING N N 36 LFG C9 H19 SING N N 37 # # 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 LFG SMILES ACDLabs 12.01 "n2nc(NC1CCCCCC1)oc2C3CC3" LFG InChI InChI 1.03 "InChI=1S/C12H19N3O/c1-2-4-6-10(5-3-1)13-12-15-14-11(16-12)9-7-8-9/h9-10H,1-8H2,(H,13,15)" LFG InChIKey InChI 1.03 JVKMRHJNTQEBIV-UHFFFAOYSA-N LFG SMILES_CANONICAL CACTVS 3.385 "C1CCCC(CC1)Nc2oc(nn2)C3CC3" LFG SMILES CACTVS 3.385 "C1CCCC(CC1)Nc2oc(nn2)C3CC3" LFG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCCC(CC1)Nc2nnc(o2)C3CC3" LFG SMILES "OpenEye OEToolkits" 2.0.6 "C1CCCC(CC1)Nc2nnc(o2)C3CC3" # # 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 LFG "SYSTEMATIC NAME" ACDLabs 12.01 "N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine" LFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cycloheptyl-5-cyclopropyl-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 LFG "Create component" 2019-02-22 RCSB LFG "Initial release" 2019-05-08 RCSB ##