data_LO8 # _chem_comp.id LO8 _chem_comp.name "(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-29 _chem_comp.pdbx_modified_date 2019-09-06 _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 289.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LO8 _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 6SO4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LO8 N1 N1 N 0 1 N N N 24.931 108.837 15.190 0.543 -1.518 -1.553 N1 LO8 1 LO8 C4 C1 C 0 1 N N N 25.561 107.492 15.024 0.778 -0.148 -2.031 C4 LO8 2 LO8 C5 C2 C 0 1 N N N 22.601 105.978 13.144 4.026 0.470 -0.225 C5 LO8 3 LO8 C6 C3 C 0 1 N N N 23.369 104.661 12.745 4.420 0.566 1.261 C6 LO8 4 LO8 C7 C4 C 0 1 N N N 22.636 106.255 11.594 4.250 1.993 -0.271 C7 LO8 5 LO8 C8 C5 C 0 1 N N N 23.555 110.634 14.382 0.075 -0.711 0.692 C8 LO8 6 LO8 C10 C6 C 0 1 Y N N 22.113 113.522 13.212 -3.402 0.541 0.560 C10 LO8 7 LO8 C13 C7 C 0 1 Y N N 22.858 115.801 11.746 -5.937 0.717 -0.529 C13 LO8 8 LO8 C15 C8 C 0 1 Y N N 22.438 113.402 11.835 -3.678 1.500 -0.397 C15 LO8 9 LO8 N N2 N 0 1 N N N 23.393 106.960 13.948 2.629 0.069 -0.443 N LO8 10 LO8 C C9 C 0 1 N N N 25.314 109.750 12.908 0.672 -3.089 0.322 C LO8 11 LO8 O O1 O 0 1 N N N 23.408 105.068 11.365 5.089 1.788 0.887 O LO8 12 LO8 C1 C10 C 0 1 N N S 24.259 109.348 13.961 0.913 -1.650 -0.137 C1 LO8 13 LO8 C11 C11 C 0 1 Y N N 22.158 114.789 13.833 -4.392 -0.334 0.968 C11 LO8 14 LO8 C12 C12 C 0 1 Y N N 22.528 115.925 13.107 -5.660 -0.245 0.423 C12 LO8 15 LO8 C14 C13 C 0 1 Y N N 22.810 114.560 11.128 -4.944 1.585 -0.945 C14 LO8 16 LO8 C2 C14 C 0 1 N N N 23.217 108.343 13.372 2.393 -1.300 0.035 C2 LO8 17 LO8 C3 C15 C 0 1 N N N 24.836 106.565 14.016 2.259 0.201 -1.859 C3 LO8 18 LO8 C9 C16 C 0 1 N N N 21.733 112.314 14.059 -2.020 0.444 1.153 C9 LO8 19 LO8 N2 N3 N 0 1 N N N 22.432 111.072 13.671 -1.206 -0.469 0.348 N2 LO8 20 LO8 O1 O2 O 0 1 N N N 23.980 111.240 15.308 0.553 -0.173 1.668 O1 LO8 21 LO8 H1 H1 H 0 1 N N N 25.644 109.488 15.452 1.038 -2.189 -2.121 H1 LO8 22 LO8 H3 H3 H 0 1 N N N 25.571 106.993 16.004 0.508 -0.079 -3.085 H3 LO8 23 LO8 H4 H4 H 0 1 N N N 26.594 107.637 14.676 0.171 0.548 -1.453 H4 LO8 24 LO8 H5 H5 H 0 1 N N N 21.587 105.788 13.527 4.731 -0.097 -0.832 H5 LO8 25 LO8 H6 H6 H 0 1 N N N 22.794 103.740 12.921 3.575 0.714 1.933 H6 LO8 26 LO8 H7 H7 H 0 1 N N N 24.362 104.567 13.209 5.094 -0.225 1.590 H7 LO8 27 LO8 H8 H8 H 0 1 N N N 23.158 107.184 11.321 4.791 2.333 -1.154 H8 LO8 28 LO8 H9 H9 H 0 1 N N N 21.645 106.238 11.118 3.353 2.578 -0.069 H9 LO8 29 LO8 H10 H10 H 0 1 N N N 23.149 116.674 11.180 -6.927 0.786 -0.955 H10 LO8 30 LO8 H11 H11 H 0 1 N N N 22.400 112.442 11.341 -2.905 2.183 -0.715 H11 LO8 31 LO8 H13 H13 H 0 1 N N N 26.029 110.456 13.356 -0.382 -3.338 0.198 H13 LO8 32 LO8 H14 H14 H 0 1 N N N 25.850 108.853 12.565 1.278 -3.768 -0.278 H14 LO8 33 LO8 H15 H15 H 0 1 N N N 24.814 110.228 12.052 0.948 -3.187 1.372 H15 LO8 34 LO8 H16 H16 H 0 1 N N N 21.904 114.882 14.879 -4.175 -1.086 1.712 H16 LO8 35 LO8 H17 H17 H 0 1 N N N 22.560 116.891 13.588 -6.435 -0.923 0.748 H17 LO8 36 LO8 H18 H18 H 0 1 N N N 23.064 114.481 10.081 -5.161 2.337 -1.689 H18 LO8 37 LO8 H19 H19 H 0 1 N N N 23.345 108.294 12.281 3.001 -1.997 -0.543 H19 LO8 38 LO8 H20 H20 H 0 1 N N N 22.204 108.701 13.606 2.663 -1.369 1.089 H20 LO8 39 LO8 H21 H21 H 0 1 N N N 24.918 105.520 14.350 2.865 -0.478 -2.458 H21 LO8 40 LO8 H22 H22 H 0 1 N N N 25.295 106.669 13.022 2.430 1.227 -2.186 H22 LO8 41 LO8 H23 H23 H 0 1 N N N 21.976 112.536 15.109 -1.559 1.432 1.162 H23 LO8 42 LO8 H24 H24 H 0 1 N N N 20.650 112.148 13.961 -2.089 0.066 2.174 H24 LO8 43 LO8 H25 H25 H 0 1 N N N 22.100 110.539 12.893 -1.588 -0.899 -0.433 H25 LO8 44 # # 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 LO8 C14 C13 DOUB Y N 1 LO8 C14 C15 SING Y N 2 LO8 O C7 SING N N 3 LO8 O C6 SING N N 4 LO8 C7 C5 SING N N 5 LO8 C13 C12 SING Y N 6 LO8 C15 C10 DOUB Y N 7 LO8 C6 C5 SING N N 8 LO8 C C1 SING N N 9 LO8 C12 C11 DOUB Y N 10 LO8 C5 N SING N N 11 LO8 C10 C11 SING Y N 12 LO8 C10 C9 SING N N 13 LO8 C2 N SING N N 14 LO8 C2 C1 SING N N 15 LO8 N2 C9 SING N N 16 LO8 N2 C8 SING N N 17 LO8 N C3 SING N N 18 LO8 C1 C8 SING N N 19 LO8 C1 N1 SING N N 20 LO8 C3 C4 SING N N 21 LO8 C8 O1 DOUB N N 22 LO8 C4 N1 SING N N 23 LO8 N1 H1 SING N N 24 LO8 C4 H3 SING N N 25 LO8 C4 H4 SING N N 26 LO8 C5 H5 SING N N 27 LO8 C6 H6 SING N N 28 LO8 C6 H7 SING N N 29 LO8 C7 H8 SING N N 30 LO8 C7 H9 SING N N 31 LO8 C13 H10 SING N N 32 LO8 C15 H11 SING N N 33 LO8 C H13 SING N N 34 LO8 C H14 SING N N 35 LO8 C H15 SING N N 36 LO8 C11 H16 SING N N 37 LO8 C12 H17 SING N N 38 LO8 C14 H18 SING N N 39 LO8 C2 H19 SING N N 40 LO8 C2 H20 SING N N 41 LO8 C3 H21 SING N N 42 LO8 C3 H22 SING N N 43 LO8 C9 H23 SING N N 44 LO8 C9 H24 SING N N 45 LO8 N2 H25 SING N N 46 # # 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 LO8 InChI InChI 1.03 "InChI=1S/C16H23N3O2/c1-16(12-19(8-7-18-16)14-10-21-11-14)15(20)17-9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3,(H,17,20)/t16-/m0/s1" LO8 InChIKey InChI 1.03 IRKRQLZUELHGGZ-INIZCTEOSA-N LO8 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3" LO8 SMILES CACTVS 3.385 "C[C]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3" LO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3" LO8 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3" # _pdbx_chem_comp_identifier.comp_id LO8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LO8 "Create component" 2019-08-29 PDBE LO8 "Initial release" 2019-09-11 RCSB ##