data_0VU # _chem_comp.id 0VU _chem_comp.name "4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2012-10-12 _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 437.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VU _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 4FUL _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 0VU C1 C1 C 0 1 Y N N 41.221 13.165 30.785 4.514 2.870 -0.029 C1 334 1 0VU C2 C2 C 0 1 Y N N 42.343 12.659 30.098 3.139 2.876 0.112 C2 334 2 0VU C3 C3 C 0 1 Y N N 43.669 13.036 30.453 2.409 1.704 -0.090 C3 334 3 0VU C4 C4 C 0 1 Y N N 43.805 13.941 31.551 3.068 0.528 -0.433 C4 334 4 0VU C5 C5 C 0 1 Y N N 42.672 14.480 32.213 4.454 0.527 -0.574 C5 334 5 0VU C6 C6 C 0 1 Y N N 41.381 14.065 31.843 5.174 1.707 -0.370 C6 334 6 0VU C7 C7 C 0 1 N N N 42.825 15.456 33.337 5.162 -0.719 -0.938 C7 334 7 0VU N1 N1 N 0 1 N N N 43.448 16.722 33.146 6.399 -0.956 -0.460 N1 334 8 0VU N2 N2 N 0 1 Y N N 47.159 11.578 28.505 -1.750 1.706 0.336 N2 334 9 0VU N3 N3 N 0 1 Y N N 46.047 13.064 29.984 0.239 0.582 -0.029 N3 334 10 0VU N4 N4 N 0 1 N N N 48.391 13.289 29.683 -1.772 -0.608 0.004 N4 334 11 0VU C8 C8 C 0 1 N N N 43.700 17.384 31.841 7.165 -2.126 -0.910 C8 334 12 0VU O1 O1 O 0 1 N N N 42.346 15.071 34.420 4.627 -1.530 -1.669 O1 334 13 0VU C9 C9 C 0 1 N N N 45.009 18.183 31.820 7.618 -2.921 0.318 C9 334 14 0VU C10 C10 C 0 1 N N N 45.144 19.153 33.010 8.385 -1.995 1.265 C10 334 15 0VU C11 C11 C 0 1 N N N 44.646 18.600 34.361 7.464 -0.866 1.734 C11 334 16 0VU C12 C12 C 0 1 N N N 43.401 17.701 34.258 7.011 -0.045 0.516 C12 334 17 0VU C13 C13 C 0 1 Y N N 44.842 12.476 29.726 0.934 1.713 0.063 C13 334 18 0VU C14 C14 C 0 1 Y N N 44.774 11.407 28.829 0.253 2.909 0.305 C14 334 19 0VU C15 C15 C 0 1 Y N N 45.962 11.006 28.238 -1.124 2.868 0.440 C15 334 20 0VU C16 C16 C 0 1 Y N N 47.184 12.617 29.369 -1.078 0.587 0.106 C16 334 21 0VU C17 C17 C 0 1 Y N N 48.690 14.549 30.237 -3.170 -0.608 0.026 C17 334 22 0VU C18 C18 C 0 1 Y N N 49.973 15.111 29.992 -3.876 0.405 -0.610 C18 334 23 0VU C19 C19 C 0 1 Y N N 50.339 16.362 30.526 -5.257 0.401 -0.587 C19 334 24 0VU C20 C20 C 0 1 Y N N 49.413 17.068 31.311 -5.936 -0.610 0.068 C20 334 25 0VU C21 C21 C 0 1 Y N N 48.158 16.519 31.575 -5.236 -1.620 0.702 C21 334 26 0VU C22 C22 C 0 1 Y N N 47.809 15.267 31.058 -3.855 -1.625 0.678 C22 334 27 0VU S1 S1 S 0 1 N N N 49.754 18.668 32.011 -7.698 -0.611 0.095 S1 334 28 0VU O2 O2 O 0 1 N N N 49.983 18.423 33.433 -8.082 -1.372 1.232 O2 334 29 0VU O3 O3 O 0 1 N N N 48.681 19.525 31.509 -8.103 0.735 -0.112 O3 334 30 0VU N5 N5 N 0 1 N N N 51.209 19.113 31.239 -8.208 -1.462 -1.231 N5 334 31 0VU H1 H1 H 0 1 N N N 40.229 12.855 30.492 5.073 3.781 0.123 H1 334 32 0VU H2 H2 H 0 1 N N N 42.193 11.968 29.282 2.629 3.789 0.379 H2 334 33 0VU H3 H3 H 0 1 N N N 44.793 14.221 31.884 2.507 -0.382 -0.590 H3 334 34 0VU H4 H4 H 0 1 N N N 40.518 14.439 32.373 6.248 1.709 -0.483 H4 334 35 0VU H5 H5 H 0 1 N N N 49.207 12.753 29.464 -1.288 -1.444 -0.082 H5 334 36 0VU H6 H6 H 0 1 N N N 42.867 18.070 31.629 6.535 -2.754 -1.540 H6 334 37 0VU H7 H7 H 0 1 N N N 43.748 16.612 31.059 8.036 -1.797 -1.477 H7 334 38 0VU H8 H8 H 0 1 N N N 45.851 17.476 31.847 6.746 -3.326 0.832 H8 334 39 0VU H9 H9 H 0 1 N N N 45.049 18.765 30.888 8.267 -3.738 0.003 H9 334 40 0VU H10 H10 H 0 1 N N N 46.207 19.414 33.119 8.729 -2.564 2.129 H10 334 41 0VU H11 H11 H 0 1 N N N 44.566 20.060 32.778 9.243 -1.572 0.743 H11 334 42 0VU H12 H12 H 0 1 N N N 45.459 18.012 34.813 6.593 -1.290 2.234 H12 334 43 0VU H13 H13 H 0 1 N N N 44.403 19.452 35.013 8.003 -0.221 2.427 H13 334 44 0VU H14 H14 H 0 1 N N N 42.521 18.345 34.113 7.872 0.450 0.065 H14 334 45 0VU H15 H15 H 0 1 N N N 43.297 17.146 35.202 6.280 0.701 0.829 H15 334 46 0VU H16 H16 H 0 1 N N N 43.838 10.915 28.606 0.789 3.843 0.385 H16 334 47 0VU H17 H17 H 0 1 N N N 45.931 10.194 27.527 -1.681 3.773 0.627 H17 334 48 0VU H18 H18 H 0 1 N N N 50.681 14.568 29.384 -3.346 1.194 -1.121 H18 334 49 0VU H19 H19 H 0 1 N N N 51.319 16.773 30.334 -5.807 1.188 -1.082 H19 334 50 0VU H20 H20 H 0 1 N N N 47.451 17.064 32.183 -5.770 -2.408 1.213 H20 334 51 0VU H21 H21 H 0 1 N N N 46.843 14.846 31.296 -3.309 -2.417 1.170 H21 334 52 0VU H22 H22 H 0 1 N N N 51.498 20.014 31.564 -7.558 -1.845 -1.841 H22 334 53 0VU H23 H23 H 0 1 N N N 51.918 18.440 31.450 -9.157 -1.578 -1.397 H23 334 54 # 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 0VU C15 N2 DOUB Y N 1 0VU C15 C14 SING Y N 2 0VU N2 C16 SING Y N 3 0VU C14 C13 DOUB Y N 4 0VU C16 N4 SING N N 5 0VU C16 N3 DOUB Y N 6 0VU N4 C17 SING N N 7 0VU C13 N3 SING Y N 8 0VU C13 C3 SING N N 9 0VU C18 C17 DOUB Y N 10 0VU C18 C19 SING Y N 11 0VU C2 C3 DOUB Y N 12 0VU C2 C1 SING Y N 13 0VU C17 C22 SING Y N 14 0VU C3 C4 SING Y N 15 0VU C19 C20 DOUB Y N 16 0VU C1 C6 DOUB Y N 17 0VU C22 C21 DOUB Y N 18 0VU N5 S1 SING N N 19 0VU C20 C21 SING Y N 20 0VU C20 S1 SING N N 21 0VU O3 S1 DOUB N N 22 0VU C4 C5 DOUB Y N 23 0VU C9 C8 SING N N 24 0VU C9 C10 SING N N 25 0VU C8 N1 SING N N 26 0VU C6 C5 SING Y N 27 0VU S1 O2 DOUB N N 28 0VU C5 C7 SING N N 29 0VU C10 C11 SING N N 30 0VU N1 C7 SING N N 31 0VU N1 C12 SING N N 32 0VU C7 O1 DOUB N N 33 0VU C12 C11 SING N N 34 0VU C1 H1 SING N N 35 0VU C2 H2 SING N N 36 0VU C4 H3 SING N N 37 0VU C6 H4 SING N N 38 0VU N4 H5 SING N N 39 0VU C8 H6 SING N N 40 0VU C8 H7 SING N N 41 0VU C9 H8 SING N N 42 0VU C9 H9 SING N N 43 0VU C10 H10 SING N N 44 0VU C10 H11 SING N N 45 0VU C11 H12 SING N N 46 0VU C11 H13 SING N N 47 0VU C12 H14 SING N N 48 0VU C12 H15 SING N N 49 0VU C14 H16 SING N N 50 0VU C15 H17 SING N N 51 0VU C18 H18 SING N N 52 0VU C19 H19 SING N N 53 0VU C21 H20 SING N N 54 0VU C22 H21 SING N N 55 0VU N5 H22 SING N N 56 0VU N5 H23 SING N N 57 # 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 0VU SMILES ACDLabs 12.01 "O=C(c3cccc(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)N)c3)N4CCCCC4" 0VU InChI InChI 1.03 "InChI=1S/C22H23N5O3S/c23-31(29,30)19-9-7-18(8-10-19)25-22-24-12-11-20(26-22)16-5-4-6-17(15-16)21(28)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H2,23,29,30)(H,24,25,26)" 0VU InChIKey InChI 1.03 AMGRGTYETFMYTK-UHFFFAOYSA-N 0VU SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1" 0VU SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1" 0VU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N" 0VU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)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 0VU "SYSTEMATIC NAME" ACDLabs 12.01 "4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide" 0VU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-(3-piperidin-1-ylcarbonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VU "Create component" 2012-07-13 RCSB 0VU "Initial release" 2012-10-12 RCSB #