data_VNN # _chem_comp.id VNN _chem_comp.name "(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-09-02 _chem_comp.pdbx_modified_date 2022-10-28 _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 224.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VNN _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 7FK4 _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 VNN N1 N1 N 0 1 N N N 26.354 18.980 43.812 3.500 -0.821 0.051 N1 VNN 1 VNN C7 C1 C 0 1 N N N 26.544 17.777 42.880 2.227 -1.363 0.542 C7 VNN 2 VNN C8 C2 C 0 1 N N N 27.582 19.899 43.795 3.508 0.647 0.097 C8 VNN 3 VNN C9 C3 C 0 1 N N N 28.431 19.591 42.542 2.424 1.190 -0.841 C9 VNN 4 VNN C1 C4 C 0 1 Y N N 27.813 16.512 38.832 -2.854 -0.993 -0.321 C1 VNN 5 VNN C5 C5 C 0 1 N N N 29.895 17.858 41.545 0.043 1.312 -0.265 C5 VNN 6 VNN C6 C6 C 0 1 N N N 27.991 17.228 43.004 1.090 -0.903 -0.377 C6 VNN 7 VNN C4 C7 C 0 1 Y N N 30.117 16.489 39.557 -2.236 1.183 0.741 C4 VNN 8 VNN C3 C8 C 0 1 Y N N 29.341 17.225 40.378 -1.260 0.661 -0.049 C3 VNN 9 VNN C2 C9 C 0 1 Y N N 27.976 17.255 39.961 -1.632 -0.595 -0.655 C2 VNN 10 VNN O O1 O 0 1 N N N 31.069 18.077 41.704 0.128 2.525 -0.244 O VNN 11 VNN S S1 S 0 1 Y N N 29.269 15.820 38.299 -3.605 0.168 0.760 S VNN 12 VNN C C10 C 0 1 N N N 26.557 16.272 38.118 -3.507 -2.260 -0.807 C VNN 13 VNN N N2 N 0 1 N N N 28.971 18.232 42.584 1.142 0.563 -0.486 N VNN 14 VNN C10 C11 C 0 1 N N N 25.110 19.759 43.419 4.634 -1.377 0.802 C10 VNN 15 VNN H2 H2 H 0 1 N N N 26.361 18.089 41.841 2.273 -2.452 0.547 H2 VNN 16 VNN H3 H3 H 0 1 N N N 25.830 16.987 43.156 2.044 -1.002 1.554 H3 VNN 17 VNN H4 H4 H 0 1 N N N 28.184 19.725 44.699 3.307 0.980 1.115 H4 VNN 18 VNN H5 H5 H 0 1 N N N 27.255 20.949 43.769 4.483 1.016 -0.221 H5 VNN 19 VNN H6 H6 H 0 1 N N N 29.265 20.306 42.490 2.347 2.271 -0.725 H6 VNN 20 VNN H7 H7 H 0 1 N N N 27.800 19.698 41.647 2.677 0.947 -1.873 H7 VNN 21 VNN H8 H8 H 0 1 N N N 28.093 16.337 42.367 1.216 -1.348 -1.365 H8 VNN 22 VNN H9 H9 H 0 1 N N N 28.183 16.954 44.052 0.132 -1.209 0.043 H9 VNN 23 VNN H10 H10 H 0 1 N N N 31.178 16.350 39.703 -2.155 2.114 1.282 H10 VNN 24 VNN H11 H11 H 0 1 N N N 27.187 17.790 40.468 -0.983 -1.155 -1.313 H11 VNN 25 VNN H12 H12 H 0 1 N N N 26.745 15.616 37.255 -3.280 -3.074 -0.118 H12 VNN 26 VNN H13 H13 H 0 1 N N N 25.837 15.789 38.795 -4.587 -2.117 -0.856 H13 VNN 27 VNN H14 H14 H 0 1 N N N 26.146 17.230 37.768 -3.129 -2.507 -1.799 H14 VNN 28 VNN H15 H15 H 0 1 N N N 24.986 20.618 44.095 4.648 -2.461 0.688 H15 VNN 29 VNN H16 H16 H 0 1 N N N 25.214 20.118 42.385 5.564 -0.959 0.418 H16 VNN 30 VNN H17 H17 H 0 1 N N N 24.229 19.104 43.493 4.530 -1.124 1.857 H17 VNN 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 VNN C C1 SING N N 1 VNN S C1 SING Y N 2 VNN S C4 SING Y N 3 VNN C1 C2 DOUB Y N 4 VNN C4 C3 DOUB Y N 5 VNN C2 C3 SING Y N 6 VNN C3 C5 SING N N 7 VNN C5 O DOUB N N 8 VNN C5 N SING N N 9 VNN C9 N SING N N 10 VNN C9 C8 SING N N 11 VNN N C6 SING N N 12 VNN C7 C6 SING N N 13 VNN C7 N1 SING N N 14 VNN C10 N1 SING N N 15 VNN C8 N1 SING N N 16 VNN C7 H2 SING N N 17 VNN C7 H3 SING N N 18 VNN C8 H4 SING N N 19 VNN C8 H5 SING N N 20 VNN C9 H6 SING N N 21 VNN C9 H7 SING N N 22 VNN C6 H8 SING N N 23 VNN C6 H9 SING N N 24 VNN C4 H10 SING N N 25 VNN C2 H11 SING N N 26 VNN C H12 SING N N 27 VNN C H13 SING N N 28 VNN C H14 SING N N 29 VNN C10 H15 SING N N 30 VNN C10 H16 SING N N 31 VNN C10 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 VNN SMILES ACDLabs 12.01 "Cc1cc(cs1)C(=O)N1CCN(C)CC1" VNN InChI InChI 1.06 "InChI=1S/C11H16N2OS/c1-9-7-10(8-15-9)11(14)13-5-3-12(2)4-6-13/h7-8H,3-6H2,1-2H3" VNN InChIKey InChI 1.06 SXUGOFSFLSCLEM-UHFFFAOYSA-N VNN SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2csc(C)c2" VNN SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2csc(C)c2" VNN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cs1)C(=O)N2CCN(CC2)C" VNN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cs1)C(=O)N2CCN(CC2)C" # 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 VNN "SYSTEMATIC NAME" ACDLabs 12.01 "(4-methylpiperazin-1-yl)(5-methylthiophen-3-yl)methanone" VNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-methylpiperazin-1-yl)-(5-methylthiophen-3-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VNN "Create component" 2022-09-02 RCSB VNN "Initial release" 2022-11-02 RCSB #