data_3G4 # _chem_comp.id 3G4 _chem_comp.name "2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 395.904 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3G4 _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 3G49 _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 3G4 CL7 CL7 CL 0 0 N N N 4.030 21.240 43.735 4.970 1.546 -1.573 CL7 3G4 1 3G4 C1 C1 C 0 1 Y N N 5.649 21.915 43.687 3.433 1.565 -0.766 C1 3G4 2 3G4 C2 C2 C 0 1 Y N N 5.856 23.292 43.828 2.562 2.622 -0.961 C2 3G4 3 3G4 C3 C3 C 0 1 Y N N 7.169 23.795 43.805 1.339 2.637 -0.318 C3 3G4 4 3G4 C4 C4 C 0 1 Y N N 8.263 22.899 43.670 0.985 1.597 0.520 C4 3G4 5 3G4 C6 C6 C 0 1 Y N N 6.688 21.060 43.547 3.076 0.521 0.068 C6 3G4 6 3G4 C8 C8 C 0 1 N N N 6.384 19.600 43.430 4.021 -0.635 0.276 C8 3G4 7 3G4 C5 C5 C 0 1 Y N N 8.018 21.527 43.538 1.855 0.540 0.715 C5 3G4 8 3G4 S9 S9 S 0 1 N N N 9.279 20.473 43.342 1.403 -0.787 1.783 S9 3G4 9 3G4 O11 O11 O 0 1 N N N 8.879 19.144 43.762 2.507 -0.994 2.654 O11 3G4 10 3G4 O12 O12 O 0 1 N N N 9.669 20.438 41.932 0.091 -0.500 2.247 O12 3G4 11 3G4 N10 N10 N 0 1 N N N 10.471 20.939 44.172 1.281 -2.149 0.849 N10 3G4 12 3G4 C13 C13 C 0 1 Y N N 10.338 21.247 45.482 0.323 -2.219 -0.155 C13 3G4 13 3G4 N14 N14 N 0 1 Y N N 11.429 21.658 46.113 -0.555 -1.239 -0.294 N14 3G4 14 3G4 C18 C18 C 0 1 Y N N 9.111 21.115 46.186 0.300 -3.317 -1.010 C18 3G4 15 3G4 C17 C17 C 0 1 Y N N 9.065 21.444 47.545 -0.659 -3.374 -2.006 C17 3G4 16 3G4 C16 C16 C 0 1 Y N N 10.217 21.896 48.160 -1.565 -2.327 -2.113 C16 3G4 17 3G4 C15 C15 C 0 1 Y N N 11.416 21.984 47.413 -1.481 -1.266 -1.234 C15 3G4 18 3G4 C19 C19 C 0 1 N N N 12.711 22.421 48.044 -2.458 -0.125 -1.350 C19 3G4 19 3G4 C20 C20 C 0 1 N N N 12.666 22.948 49.358 -3.188 0.045 -0.042 C20 3G4 20 3G4 O22 O22 O 0 1 N N N 12.503 22.290 50.406 -2.881 -0.631 0.916 O22 3G4 21 3G4 N21 N21 N 0 1 N N N 12.236 24.210 49.459 -4.181 0.950 0.062 N21 3G4 22 3G4 C23 C23 C 0 1 N N N 12.295 25.177 48.311 -4.625 1.691 -1.122 C23 3G4 23 3G4 C26 C26 C 0 1 N N N 11.014 25.114 47.451 -5.748 0.918 -1.816 C26 3G4 24 3G4 C24 C24 C 0 1 N N N 11.745 24.762 50.707 -4.818 1.193 1.359 C24 3G4 25 3G4 C25 C25 C 0 1 N N N 10.651 25.791 50.444 -4.146 2.385 2.042 C25 3G4 26 3G4 H2 H2 H 0 1 N N N 5.017 23.961 43.953 2.839 3.436 -1.615 H2 3G4 27 3G4 H3 H3 H 0 1 N N N 7.345 24.857 43.890 0.659 3.463 -0.471 H3 3G4 28 3G4 H4 H4 H 0 1 N N N 9.276 23.273 43.669 0.029 1.609 1.022 H4 3G4 29 3G4 H8 H8 H 0 1 N N N 6.309 19.324 42.368 4.725 -0.389 1.071 H8 3G4 30 3G4 H8A H8A H 0 1 N N N 7.189 19.019 43.904 3.454 -1.523 0.555 H8A 3G4 31 3G4 H8B H8B H 0 1 N N N 5.430 19.383 43.933 4.568 -0.827 -0.647 H8B 3G4 32 3G4 HN10 HN10 H 0 0 N N N 11.135 20.192 44.136 1.879 -2.897 1.003 HN10 3G4 33 3G4 H18 H18 H 0 1 N N N 8.224 20.765 45.678 1.021 -4.113 -0.898 H18 3G4 34 3G4 H17 H17 H 0 1 N N N 8.146 21.346 48.103 -0.701 -4.213 -2.684 H17 3G4 35 3G4 H16 H16 H 0 1 N N N 10.203 22.180 49.202 -2.326 -2.341 -2.880 H16 3G4 36 3G4 H19 H19 H 0 1 N N N 13.360 21.534 48.081 -1.920 0.792 -1.588 H19 3G4 37 3G4 H19A H19A H 0 0 N N N 13.059 23.257 47.419 -3.177 -0.341 -2.141 H19A 3G4 38 3G4 H23 H23 H 0 1 N N N 12.404 26.196 48.711 -4.992 2.672 -0.820 H23 3G4 39 3G4 H23A H23A H 0 0 N N N 13.152 24.908 47.676 -3.788 1.812 -1.809 H23A 3G4 40 3G4 H26 H26 H 0 1 N N N 10.131 25.099 48.107 -6.078 1.469 -2.697 H26 3G4 41 3G4 H26A H26A H 0 0 N N N 10.969 25.997 46.796 -5.381 -0.064 -2.118 H26A 3G4 42 3G4 H26B H26B H 0 0 N N N 11.029 24.201 46.837 -6.585 0.797 -1.128 H26B 3G4 43 3G4 H24 H24 H 0 1 N N N 11.334 23.949 51.323 -5.876 1.408 1.210 H24 3G4 44 3G4 H24A H24A H 0 0 N N N 12.578 25.254 51.230 -4.713 0.308 1.987 H24A 3G4 45 3G4 H25 H25 H 0 1 N N N 10.145 26.039 51.389 -3.088 2.170 2.191 H25 3G4 46 3G4 H25A H25A H 0 0 N N N 11.099 26.701 50.018 -4.251 3.270 1.414 H25A 3G4 47 3G4 H25B H25B H 0 0 N N N 9.920 25.375 49.735 -4.619 2.566 3.007 H25B 3G4 48 # 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 3G4 CL7 C1 SING N N 1 3G4 C1 C2 DOUB Y N 2 3G4 C1 C6 SING Y N 3 3G4 C2 C3 SING Y N 4 3G4 C3 C4 DOUB Y N 5 3G4 C4 C5 SING Y N 6 3G4 C6 C8 SING N N 7 3G4 C6 C5 DOUB Y N 8 3G4 C5 S9 SING N N 9 3G4 S9 O11 DOUB N N 10 3G4 S9 O12 DOUB N N 11 3G4 S9 N10 SING N N 12 3G4 N10 C13 SING N N 13 3G4 C13 N14 DOUB Y N 14 3G4 C13 C18 SING Y N 15 3G4 N14 C15 SING Y N 16 3G4 C18 C17 DOUB Y N 17 3G4 C17 C16 SING Y N 18 3G4 C16 C15 DOUB Y N 19 3G4 C15 C19 SING N N 20 3G4 C19 C20 SING N N 21 3G4 C20 O22 DOUB N N 22 3G4 C20 N21 SING N N 23 3G4 N21 C23 SING N N 24 3G4 N21 C24 SING N N 25 3G4 C23 C26 SING N N 26 3G4 C24 C25 SING N N 27 3G4 C2 H2 SING N N 28 3G4 C3 H3 SING N N 29 3G4 C4 H4 SING N N 30 3G4 C8 H8 SING N N 31 3G4 C8 H8A SING N N 32 3G4 C8 H8B SING N N 33 3G4 N10 HN10 SING N N 34 3G4 C18 H18 SING N N 35 3G4 C17 H17 SING N N 36 3G4 C16 H16 SING N N 37 3G4 C19 H19 SING N N 38 3G4 C19 H19A SING N N 39 3G4 C23 H23 SING N N 40 3G4 C23 H23A SING N N 41 3G4 C26 H26 SING N N 42 3G4 C26 H26A SING N N 43 3G4 C26 H26B SING N N 44 3G4 C24 H24 SING N N 45 3G4 C24 H24A SING N N 46 3G4 C25 H25 SING N N 47 3G4 C25 H25A SING N N 48 3G4 C25 H25B SING N N 49 # 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 3G4 SMILES ACDLabs 10.04 "O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C" 3G4 SMILES_CANONICAL CACTVS 3.341 "CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1" 3G4 SMILES CACTVS 3.341 "CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1" 3G4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl" 3G4 SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl" 3G4 InChI InChI 1.03 "InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)" 3G4 InChIKey InChI 1.03 JNWQLOFSMUGRNY-UHFFFAOYSA-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 3G4 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide" 3G4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[6-[(3-chloro-2-methyl-phenyl)sulfonylamino]pyridin-2-yl]-N,N-diethyl-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 3G4 "Create component" 2009-02-10 RCSB 3G4 "Modify aromatic_flag" 2011-06-04 RCSB 3G4 "Modify descriptor" 2011-06-04 RCSB #