data_VT4 # _chem_comp.id VT4 _chem_comp.name "2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-22 _chem_comp.pdbx_modified_date 2014-04-11 _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 299.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VT4 _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 4CV3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VT4 C1 C1 C 0 1 N N N -43.170 45.591 -30.236 -0.450 -0.812 -1.445 C1 VT4 1 VT4 C2 C2 C 0 1 N N N -43.255 46.272 -31.414 -1.209 -1.266 -0.423 C2 VT4 2 VT4 C4 C4 C 0 1 N N N -43.428 48.432 -30.345 0.697 -1.540 0.952 C4 VT4 3 VT4 C5 C5 C 0 1 N N N -43.338 47.792 -29.137 1.513 -1.094 -0.033 C5 VT4 4 VT4 C6 C6 C 0 1 N N N -43.193 46.313 -28.993 0.949 -0.712 -1.277 C6 VT4 5 VT4 C8 C8 C 0 1 Y N N -42.237 48.912 -27.369 3.420 0.224 0.213 C8 VT4 6 VT4 C9 C9 C 0 1 Y N N -42.325 49.910 -26.396 4.799 0.356 0.302 C9 VT4 7 VT4 C10 C10 C 0 1 Y N N -41.138 50.318 -25.787 5.370 1.613 0.340 C10 VT4 8 VT4 C11 C11 C 0 1 Y N N -39.915 49.781 -26.161 4.569 2.739 0.291 C11 VT4 9 VT4 C12 C12 C 0 1 Y N N -39.852 48.851 -27.177 3.195 2.611 0.203 C12 VT4 10 VT4 C13 C13 C 0 1 Y N N -41.017 48.398 -27.778 2.619 1.356 0.163 C13 VT4 11 VT4 C14 C14 C 0 1 N N N -43.427 45.487 -32.680 -2.702 -1.375 -0.595 C14 VT4 12 VT4 C15 C15 C 0 1 N N N -42.386 45.800 -33.721 -3.367 -0.083 -0.117 C15 VT4 13 VT4 C16 C16 C 0 1 N N N -41.078 45.153 -33.411 -4.883 -0.194 -0.293 C16 VT4 14 VT4 C17 C17 C 0 1 N N N -40.399 44.689 -34.691 -5.548 1.099 0.185 C17 VT4 15 VT4 C18 C18 C 0 1 N N N -38.878 44.704 -34.608 -7.064 0.988 0.010 C18 VT4 16 VT4 C19 C19 C 0 1 N N N -38.201 44.136 -35.852 -7.728 2.280 0.488 C19 VT4 17 VT4 C21 C21 C 0 1 N N N -43.416 48.344 -32.803 -1.498 -2.111 1.841 C21 VT4 18 VT4 O17 O17 O 0 1 N N N -43.162 45.777 -27.822 1.659 -0.305 -2.185 O17 VT4 19 VT4 C80 C80 C 0 1 N N N -43.650 50.543 -26.044 5.672 -0.871 0.356 C80 VT4 20 VT4 O7 O7 O 0 1 N N N -43.449 48.467 -27.939 2.856 -1.012 0.169 O7 VT4 21 VT4 N N N 0 1 N N N -43.357 47.697 -31.489 -0.644 -1.623 0.755 N VT4 22 VT4 H1 H1 H 0 1 N N N -43.086 44.514 -30.237 -0.908 -0.533 -2.382 H1 VT4 23 VT4 H141 H141 H 0 0 N N N -43.367 44.416 -32.437 -2.936 -1.536 -1.648 H141 VT4 24 VT4 H142 H142 H 0 0 N N N -44.419 45.713 -33.099 -3.076 -2.214 -0.008 H142 VT4 25 VT4 H4 H4 H 0 1 N N N -43.553 49.504 -30.389 1.118 -1.834 1.903 H4 VT4 26 VT4 H13 H13 H 0 1 N N N -40.974 47.652 -28.557 1.546 1.256 0.094 H13 VT4 27 VT4 H10 H10 H 0 1 N N N -41.172 51.067 -25.009 6.443 1.716 0.410 H10 VT4 28 VT4 H801 H801 H 0 0 N N N -44.118 49.982 -25.222 5.948 -1.166 -0.656 H801 VT4 29 VT4 H802 H802 H 0 0 N N N -43.487 51.585 -25.731 6.573 -0.651 0.929 H802 VT4 30 VT4 H803 H803 H 0 0 N N N -44.311 50.524 -26.923 5.126 -1.684 0.835 H803 VT4 31 VT4 H11 H11 H 0 1 N N N -39.012 50.091 -25.656 5.017 3.721 0.322 H11 VT4 32 VT4 H12 H12 H 0 1 N N N -38.894 48.475 -27.505 2.572 3.492 0.166 H12 VT4 33 VT4 H151 H151 H 0 0 N N N -42.739 45.438 -34.698 -3.134 0.078 0.935 H151 VT4 34 VT4 H152 H152 H 0 0 N N N -42.242 46.890 -33.764 -2.994 0.757 -0.704 H152 VT4 35 VT4 H161 H161 H 0 0 N N N -40.428 45.877 -32.898 -5.116 -0.354 -1.345 H161 VT4 36 VT4 H162 H162 H 0 0 N N N -41.249 44.286 -32.756 -5.256 -1.033 0.294 H162 VT4 37 VT4 H171 H171 H 0 0 N N N -40.726 43.661 -34.907 -5.315 1.260 1.238 H171 VT4 38 VT4 H172 H172 H 0 0 N N N -40.710 45.353 -35.511 -5.175 1.938 -0.402 H172 VT4 39 VT4 H181 H181 H 0 0 N N N -38.546 45.744 -34.474 -7.297 0.827 -1.043 H181 VT4 40 VT4 H182 H182 H 0 0 N N N -38.570 44.105 -33.738 -7.437 0.148 0.597 H182 VT4 41 VT4 H191 H191 H 0 0 N N N -37.109 44.176 -35.727 -7.495 2.441 1.541 H191 VT4 42 VT4 H192 H192 H 0 0 N N N -38.515 43.092 -35.996 -7.355 3.119 -0.099 H192 VT4 43 VT4 H193 H193 H 0 0 N N N -38.491 44.730 -36.731 -8.808 2.201 0.363 H193 VT4 44 VT4 H211 H211 H 0 0 N N N -43.492 49.434 -32.673 -1.670 -3.180 1.717 H211 VT4 45 VT4 H212 H212 H 0 0 N N N -42.504 48.106 -33.370 -1.009 -1.930 2.798 H212 VT4 46 VT4 H213 H213 H 0 0 N N N -44.296 47.978 -33.353 -2.453 -1.585 1.816 H213 VT4 47 # 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 VT4 C1 C2 DOUB N N 1 VT4 C1 C6 SING N N 2 VT4 C2 C14 SING N N 3 VT4 C2 N SING N N 4 VT4 C4 C5 DOUB N N 5 VT4 C4 N SING N N 6 VT4 C5 C6 SING N N 7 VT4 C5 O7 SING N N 8 VT4 C6 O17 DOUB N N 9 VT4 C8 C9 SING Y N 10 VT4 C8 C13 DOUB Y N 11 VT4 C8 O7 SING N N 12 VT4 C9 C10 DOUB Y N 13 VT4 C9 C80 SING N N 14 VT4 C10 C11 SING Y N 15 VT4 C11 C12 DOUB Y N 16 VT4 C12 C13 SING Y N 17 VT4 C14 C15 SING N N 18 VT4 C15 C16 SING N N 19 VT4 C16 C17 SING N N 20 VT4 C17 C18 SING N N 21 VT4 C18 C19 SING N N 22 VT4 C21 N SING N N 23 VT4 C1 H1 SING N N 24 VT4 C14 H141 SING N N 25 VT4 C14 H142 SING N N 26 VT4 C4 H4 SING N N 27 VT4 C13 H13 SING N N 28 VT4 C10 H10 SING N N 29 VT4 C80 H801 SING N N 30 VT4 C80 H802 SING N N 31 VT4 C80 H803 SING N N 32 VT4 C11 H11 SING N N 33 VT4 C12 H12 SING N N 34 VT4 C15 H151 SING N N 35 VT4 C15 H152 SING N N 36 VT4 C16 H161 SING N N 37 VT4 C16 H162 SING N N 38 VT4 C17 H171 SING N N 39 VT4 C17 H172 SING N N 40 VT4 C18 H181 SING N N 41 VT4 C18 H182 SING N N 42 VT4 C19 H191 SING N N 43 VT4 C19 H192 SING N N 44 VT4 C19 H193 SING N N 45 VT4 C21 H211 SING N N 46 VT4 C21 H212 SING N N 47 VT4 C21 H213 SING N N 48 # 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 VT4 SMILES ACDLabs 12.01 "O=C2C=C(N(C=C2Oc1ccccc1C)C)CCCCCC" VT4 InChI InChI 1.03 "InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3" VT4 InChIKey InChI 1.03 UMFLEDWOPZCDDL-UHFFFAOYSA-N VT4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccccc2C" VT4 SMILES CACTVS 3.385 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccccc2C" VT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccccc2C" VT4 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC1=CC(=O)C(=CN1C)Oc2ccccc2C" # 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 VT4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one" VT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VT4 "Create component" 2014-03-22 EBI VT4 "Initial release" 2014-04-16 RCSB #