data_LT7 # _chem_comp.id LT7 _chem_comp.name "~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2019-03-13 _chem_comp.pdbx_modified_date 2020-04-24 _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 231.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LT7 _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 5QPD _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 LT7 N1 N1 N 0 1 Y N N -6.175 -10.901 -15.673 0.161 -1.756 -0.233 N1 LT7 1 LT7 C4 C1 C 0 1 Y N N -4.085 -12.194 -15.521 2.083 -0.190 0.038 C4 LT7 2 LT7 C5 C2 C 0 1 Y N N -2.714 -12.154 -15.163 3.036 -1.074 -0.464 C5 LT7 3 LT7 C6 C3 C 0 1 Y N N -1.861 -13.195 -15.570 4.358 -0.686 -0.543 C6 LT7 4 LT7 C7 C4 C 0 1 Y N N -4.938 -11.088 -15.198 0.659 -0.601 0.125 C7 LT7 5 LT7 C8 C5 C 0 1 Y N N -5.567 -9.125 -14.558 -1.431 -0.605 0.481 C8 LT7 6 LT7 C10 C6 C 0 1 N N N -6.959 -6.234 -12.426 -4.891 0.766 0.056 C10 LT7 7 LT7 N N2 N 0 1 Y N N -4.530 -9.949 -14.442 -0.366 0.149 0.588 N LT7 8 LT7 C C7 C 0 1 N N N -1.457 -15.397 -16.690 6.184 0.993 -0.212 C LT7 9 LT7 O O1 O 0 1 Y N N -6.582 -9.690 -15.293 -1.035 -1.773 -0.035 O LT7 10 LT7 C1 C8 C 0 1 Y N N -2.356 -14.275 -16.323 4.738 0.576 -0.124 C1 LT7 11 LT7 C11 C9 C 0 1 N N N -6.461 -4.947 -13.120 -5.348 1.902 -0.862 C11 LT7 12 LT7 C12 C10 C 0 1 N N N -8.335 -6.009 -11.807 -5.815 -0.440 -0.127 C12 LT7 13 LT7 C2 C11 C 0 1 Y N N -3.712 -14.303 -16.682 3.796 1.457 0.375 C2 LT7 14 LT7 C3 C12 C 0 1 Y N N -4.587 -13.288 -16.282 2.472 1.078 0.464 C3 LT7 15 LT7 C9 C13 C 0 1 N N N -5.667 -7.711 -14.077 -2.838 -0.228 0.867 C9 LT7 16 LT7 N2 N3 N 0 1 N N N -7.046 -7.395 -13.487 -3.514 0.384 -0.284 N2 LT7 17 LT7 H1 H1 H 0 1 N N N -2.327 -11.330 -14.582 2.741 -2.060 -0.791 H1 LT7 18 LT7 H2 H2 H 0 1 N N N -0.815 -13.165 -15.302 5.098 -1.370 -0.932 H2 LT7 19 LT7 H3 H3 H 0 1 N N N -6.245 -6.522 -11.640 -4.931 1.099 1.093 H3 LT7 20 LT7 H4 H4 H 0 1 N N N -0.992 -15.191 -17.666 6.370 1.457 -1.180 H4 LT7 21 LT7 H5 H5 H 0 1 N N N -0.673 -15.504 -15.926 6.405 1.707 0.582 H5 LT7 22 LT7 H6 H6 H 0 1 N N N -2.039 -16.328 -16.751 6.822 0.116 -0.100 H6 LT7 23 LT7 H7 H7 H 0 1 N N N -6.399 -4.133 -12.383 -6.370 2.184 -0.609 H7 LT7 24 LT7 H8 H8 H 0 1 N N N -5.466 -5.126 -13.554 -4.690 2.761 -0.731 H8 LT7 25 LT7 H9 H9 H 0 1 N N N -7.164 -4.666 -13.918 -5.309 1.569 -1.899 H9 LT7 26 LT7 H10 H10 H 0 1 N N N -8.276 -5.198 -11.066 -5.775 -0.774 -1.165 H10 LT7 27 LT7 H11 H11 H 0 1 N N N -9.051 -5.733 -12.595 -5.490 -1.250 0.527 H11 LT7 28 LT7 H12 H12 H 0 1 N N N -8.671 -6.933 -11.314 -6.837 -0.157 0.125 H12 LT7 29 LT7 H13 H13 H 0 1 N N N -4.087 -15.122 -17.277 4.098 2.441 0.701 H13 LT7 30 LT7 H14 H14 H 0 1 N N N -5.633 -13.333 -16.548 1.737 1.767 0.853 H14 LT7 31 LT7 H15 H15 H 0 1 N N N -4.904 -7.546 -13.302 -3.382 -1.122 1.175 H15 LT7 32 LT7 H16 H16 H 0 1 N N N -5.481 -7.035 -14.924 -2.810 0.482 1.693 H16 LT7 33 LT7 H17 H17 H 0 1 N N N -7.661 -7.117 -14.225 -2.994 1.178 -0.629 H17 LT7 34 # # 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 LT7 C C1 SING N N 1 LT7 C2 C1 DOUB Y N 2 LT7 C2 C3 SING Y N 3 LT7 C1 C6 SING Y N 4 LT7 C3 C4 DOUB Y N 5 LT7 N1 O SING Y N 6 LT7 N1 C7 DOUB Y N 7 LT7 C6 C5 DOUB Y N 8 LT7 C4 C7 SING N N 9 LT7 C4 C5 SING Y N 10 LT7 O C8 SING Y N 11 LT7 C7 N SING Y N 12 LT7 C8 N DOUB Y N 13 LT7 C8 C9 SING N N 14 LT7 C9 N2 SING N N 15 LT7 N2 C10 SING N N 16 LT7 C11 C10 SING N N 17 LT7 C10 C12 SING N N 18 LT7 C5 H1 SING N N 19 LT7 C6 H2 SING N N 20 LT7 C10 H3 SING N N 21 LT7 C H4 SING N N 22 LT7 C H5 SING N N 23 LT7 C H6 SING N N 24 LT7 C11 H7 SING N N 25 LT7 C11 H8 SING N N 26 LT7 C11 H9 SING N N 27 LT7 C12 H10 SING N N 28 LT7 C12 H11 SING N N 29 LT7 C12 H12 SING N N 30 LT7 C2 H13 SING N N 31 LT7 C3 H14 SING N N 32 LT7 C9 H15 SING N N 33 LT7 C9 H16 SING N N 34 LT7 N2 H17 SING N N 35 # # 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 LT7 InChI InChI 1.03 "InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3" LT7 InChIKey InChI 1.03 XQOSNFJUNZPHAW-UHFFFAOYSA-N LT7 SMILES_CANONICAL CACTVS 3.385 "CC(C)NCc1onc(n1)c2ccc(C)cc2" LT7 SMILES CACTVS 3.385 "CC(C)NCc1onc(n1)c2ccc(C)cc2" LT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2nc(on2)CNC(C)C" LT7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2nc(on2)CNC(C)C" # _pdbx_chem_comp_identifier.comp_id LT7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-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 LT7 "Create component" 2019-03-13 RCSB LT7 "Initial release" 2020-04-29 RCSB ##