data_8UV # _chem_comp.id 8UV _chem_comp.name "N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-06 _chem_comp.pdbx_modified_date 2018-03-02 _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 340.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UV _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 5UZJ _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 8UV C1 C1 C 0 1 N N N 1.603 134.631 28.878 7.734 -1.238 1.319 C1 8UV 1 8UV C4 C2 C 0 1 Y N N 2.996 137.918 27.857 6.312 -0.112 -0.686 C4 8UV 2 8UV C6 C3 C 0 1 Y N N 1.695 138.928 26.084 4.396 1.073 -1.497 C6 8UV 3 8UV C9 C4 C 0 1 N N N -0.446 137.887 25.295 2.543 1.774 0.033 C9 8UV 4 8UV N12 N1 N 0 1 N N N -0.034 137.556 22.898 0.152 1.139 0.052 N12 8UV 5 8UV C13 C5 C 0 1 Y N N 0.327 136.886 21.725 -0.870 0.210 -0.095 C13 8UV 6 8UV C19 C6 C 0 1 Y N N 1.433 136.588 17.065 -5.285 -1.519 -0.074 C19 8UV 7 8UV C20 C7 C 0 1 Y N N 1.471 137.095 15.772 -6.644 -1.342 0.071 C20 8UV 8 8UV C22 C8 C 0 1 Y N N 0.538 139.093 16.500 -6.390 0.936 0.384 C22 8UV 9 8UV O2 O1 O 0 1 N N N 2.268 135.906 28.926 6.480 -0.627 1.631 O2 8UV 10 8UV C3 C9 C 0 1 Y N N 2.067 136.875 27.974 5.792 -0.071 0.600 C3 8UV 11 8UV C5 C10 C 0 1 Y N N 2.815 138.927 26.907 5.613 0.460 -1.731 C5 8UV 12 8UV C7 C11 C 0 1 Y N N 0.755 137.910 26.207 3.870 1.105 -0.219 C7 8UV 13 8UV C8 C12 C 0 1 Y N N 0.940 136.889 27.143 4.568 0.540 0.831 C8 8UV 14 8UV C10 C13 C 0 1 N N N -0.104 137.000 24.127 1.434 0.765 -0.127 C10 8UV 15 8UV O11 O2 O 0 1 N N N 0.136 135.824 24.310 1.696 -0.383 -0.416 O11 8UV 16 8UV N14 N2 N 0 1 Y N N 0.451 137.498 20.581 -2.134 0.456 0.053 N14 8UV 17 8UV C15 C14 C 0 1 Y N N 0.845 136.790 19.536 -2.970 -0.557 -0.128 C15 8UV 18 8UV C16 C15 C 0 1 Y N N 1.055 135.484 19.841 -2.394 -1.730 -0.446 C16 8UV 19 8UV S17 S1 S 0 1 Y N N 0.766 135.181 21.561 -0.650 -1.486 -0.518 S17 8UV 20 8UV C18 C16 C 0 1 Y N N 0.940 137.364 18.147 -4.438 -0.408 0.016 C18 8UV 21 8UV N21 N3 N 0 1 Y N N 1.041 138.324 15.530 -7.153 -0.144 0.291 N21 8UV 22 8UV C23 C17 C 0 1 Y N N 0.470 138.659 17.833 -5.012 0.844 0.245 C23 8UV 23 8UV N24 N4 N 0 1 N N N 0.088 140.357 16.164 -6.977 2.176 0.612 N24 8UV 24 8UV H1 H1 H 0 1 N N N 1.916 134.021 29.738 8.403 -0.494 0.887 H1 8UV 25 8UV H2 H2 H 0 1 N N N 0.514 134.784 28.914 8.178 -1.642 2.229 H2 8UV 26 8UV H3 H3 H 0 1 N N N 1.870 134.113 27.945 7.577 -2.044 0.602 H3 8UV 27 8UV H4 H4 H 0 1 N N N 3.859 137.942 28.506 7.265 -0.586 -0.868 H4 8UV 28 8UV H5 H5 H 0 1 N N N 1.556 139.713 25.355 3.849 1.516 -2.316 H5 8UV 29 8UV H6 H6 H 0 1 N N N -0.670 138.904 24.942 2.525 2.176 1.045 H6 8UV 30 8UV H7 H7 H 0 1 N N N -1.318 137.484 25.831 2.402 2.584 -0.683 H7 8UV 31 8UV H8 H8 H 0 1 N N N -0.259 138.527 22.821 -0.058 2.058 0.284 H8 8UV 32 8UV H9 H9 H 0 1 N N N 1.785 135.584 17.251 -4.878 -2.504 -0.250 H9 8UV 33 8UV H10 H10 H 0 1 N N N 1.851 136.487 14.964 -7.302 -2.195 0.002 H10 8UV 34 8UV H11 H11 H 0 1 N N N 3.551 139.712 26.812 6.018 0.429 -2.732 H11 8UV 35 8UV H12 H12 H 0 1 N N N 0.205 136.102 27.226 4.156 0.565 1.829 H12 8UV 36 8UV H13 H13 H 0 1 N N N 1.358 134.730 19.129 -2.911 -2.661 -0.629 H13 8UV 37 8UV H14 H14 H 0 1 N N N 0.067 139.301 18.602 -4.393 1.726 0.321 H14 8UV 38 8UV H15 H15 H 0 1 N N N 0.218 140.508 15.184 -6.424 2.970 0.673 H15 8UV 39 8UV H16 H16 H 0 1 N N N -0.884 140.435 16.387 -7.939 2.246 0.710 H16 8UV 40 # 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 8UV N21 C20 DOUB Y N 1 8UV N21 C22 SING Y N 2 8UV C20 C19 SING Y N 3 8UV N24 C22 SING N N 4 8UV C22 C23 DOUB Y N 5 8UV C19 C18 DOUB Y N 6 8UV C23 C18 SING Y N 7 8UV C18 C15 SING N N 8 8UV C15 C16 DOUB Y N 9 8UV C15 N14 SING Y N 10 8UV C16 S17 SING Y N 11 8UV N14 C13 DOUB Y N 12 8UV S17 C13 SING Y N 13 8UV C13 N12 SING N N 14 8UV N12 C10 SING N N 15 8UV C10 O11 DOUB N N 16 8UV C10 C9 SING N N 17 8UV C9 C7 SING N N 18 8UV C6 C7 DOUB Y N 19 8UV C6 C5 SING Y N 20 8UV C7 C8 SING Y N 21 8UV C5 C4 DOUB Y N 22 8UV C8 C3 DOUB Y N 23 8UV C4 C3 SING Y N 24 8UV C3 O2 SING N N 25 8UV C1 O2 SING N N 26 8UV C1 H1 SING N N 27 8UV C1 H2 SING N N 28 8UV C1 H3 SING N N 29 8UV C4 H4 SING N N 30 8UV C6 H5 SING N N 31 8UV C9 H6 SING N N 32 8UV C9 H7 SING N N 33 8UV N12 H8 SING N N 34 8UV C19 H9 SING N N 35 8UV C20 H10 SING N N 36 8UV C5 H11 SING N N 37 8UV C8 H12 SING N N 38 8UV C16 H13 SING N N 39 8UV C23 H14 SING N N 40 8UV N24 H15 SING N N 41 8UV N24 H16 SING N N 42 # 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 8UV SMILES ACDLabs 12.01 "COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3" 8UV InChI InChI 1.03 "InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)" 8UV InChIKey InChI 1.03 HIGGJLMBFDDVKA-UHFFFAOYSA-N 8UV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1" 8UV SMILES CACTVS 3.385 "COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1" 8UV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N" 8UV SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N" # 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 8UV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide" 8UV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(2-azanylpyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8UV "Create component" 2017-03-06 RCSB 8UV "Initial release" 2018-03-07 RCSB #