data_KR5 # _chem_comp.id KR5 _chem_comp.name "4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-25 _chem_comp.pdbx_modified_date 2014-11-21 _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 322.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KR5 _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 4Q6E _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 KR5 O25 O25 O 0 1 N N N -1.463 7.629 14.813 2.979 -1.663 -0.014 O25 KR5 1 KR5 C22 C22 C 0 1 N N N -1.926 7.788 13.705 3.338 -0.510 0.001 C22 KR5 2 KR5 N27 N27 N 0 1 Y N N -1.900 9.155 13.327 4.652 -0.212 0.009 N27 KR5 3 KR5 C29 C29 C 0 1 Y N N -1.240 10.192 14.109 5.679 -1.109 0.004 C29 KR5 4 KR5 C33 C33 C 0 1 N N N -0.369 9.822 15.270 5.550 -2.611 -0.012 C33 KR5 5 KR5 C30 C30 C 0 1 Y N N -1.411 11.447 13.470 6.833 -0.407 0.016 C30 KR5 6 KR5 C31 C31 C 0 1 Y N N -2.264 11.165 12.359 6.509 0.957 0.029 C31 KR5 7 KR5 C37 C37 C 0 1 N N N -2.825 12.126 11.381 7.496 2.096 0.044 C37 KR5 8 KR5 N28 N28 N 0 1 Y N N -2.555 9.819 12.302 5.208 1.073 0.020 N28 KR5 9 KR5 C19 C19 C 0 1 N N N -2.266 6.836 12.657 2.315 0.597 0.002 C19 KR5 10 KR5 C18 C18 C 0 1 N N N -2.607 5.522 13.277 0.909 -0.007 -0.016 C18 KR5 11 KR5 N17 N17 N 0 1 N N N -3.971 5.523 13.866 -0.085 1.069 -0.015 N17 KR5 12 KR5 C8 C8 C 0 1 Y N N -4.415 4.396 14.574 -1.447 0.761 -0.030 C8 KR5 13 KR5 C7 C7 C 0 1 Y N N -3.553 3.396 14.950 -1.861 -0.565 -0.041 C7 KR5 14 KR5 C6 C6 C 0 1 Y N N -4.039 2.274 15.661 -3.209 -0.866 -0.055 C6 KR5 15 KR5 C9 C9 C 0 1 Y N N -5.778 4.338 14.890 -2.391 1.780 -0.029 C9 KR5 16 KR5 C10 C10 C 0 1 Y N N -6.251 3.234 15.585 -3.738 1.472 -0.043 C10 KR5 17 KR5 C5 C5 C 0 1 Y N N -5.403 2.193 15.970 -4.146 0.151 -0.059 C5 KR5 18 KR5 S2 S2 S 0 1 N N N -6.016 0.794 16.833 -5.865 -0.237 -0.078 S2 KR5 19 KR5 O3 O3 O 0 1 N N N -7.409 0.839 16.696 -6.526 0.896 -0.623 O3 KR5 20 KR5 O4 O4 O 0 1 N N N -5.458 0.876 18.176 -5.975 -1.542 -0.630 O4 KR5 21 KR5 N1 N1 N 0 1 N N N -5.449 -0.526 16.091 -6.358 -0.354 1.498 N1 KR5 22 KR5 H1 H1 H 0 1 N N N 0.649 9.610 14.912 5.523 -2.962 -1.043 H1 KR5 23 KR5 H2 H2 H 0 1 N N N -0.339 10.656 15.986 6.403 -3.054 0.501 H2 KR5 24 KR5 H3 H3 H 0 1 N N N -0.778 8.928 15.765 4.630 -2.902 0.495 H3 KR5 25 KR5 H4 H4 H 0 1 N N N -0.992 12.400 13.758 7.829 -0.824 0.016 H4 KR5 26 KR5 H5 H5 H 0 1 N N N -3.465 11.590 10.665 7.737 2.381 -0.980 H5 KR5 27 KR5 H6 H6 H 0 1 N N N -3.423 12.882 11.911 7.059 2.948 0.565 H6 KR5 28 KR5 H7 H7 H 0 1 N N N -2.004 12.621 10.841 8.405 1.783 0.557 H7 KR5 29 KR5 H8 H8 H 0 1 N N N -1.407 6.712 11.981 2.438 1.204 0.899 H8 KR5 30 KR5 H9 H9 H 0 1 N N N -3.130 7.209 12.088 2.453 1.221 -0.881 H9 KR5 31 KR5 H10 H10 H 0 1 N N N -2.554 4.740 12.505 0.786 -0.614 -0.913 H10 KR5 32 KR5 H11 H11 H 0 1 N N N -1.877 5.304 14.071 0.771 -0.631 0.867 H11 KR5 33 KR5 H12 H12 H 0 1 N N N -4.016 6.299 14.495 0.203 1.995 -0.004 H12 KR5 34 KR5 H13 H13 H 0 1 N N N -2.504 3.466 14.703 -1.130 -1.360 -0.038 H13 KR5 35 KR5 H14 H14 H 0 1 N N N -3.364 1.487 15.963 -3.531 -1.897 -0.063 H14 KR5 36 KR5 H15 H15 H 0 1 N N N -6.446 5.135 14.599 -2.073 2.812 -0.016 H15 KR5 37 KR5 H16 H16 H 0 1 N N N -7.300 3.178 15.834 -4.472 2.264 -0.042 H16 KR5 38 KR5 H17 H17 H 0 1 N N N -5.783 -1.343 16.562 -5.723 -0.212 2.217 H17 KR5 39 KR5 H18 H18 H 0 1 N N N -5.764 -0.536 15.142 -7.283 -0.563 1.703 H18 KR5 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 KR5 C37 C31 SING N N 1 KR5 N28 C31 DOUB Y N 2 KR5 N28 N27 SING Y N 3 KR5 C31 C30 SING Y N 4 KR5 C19 C18 SING N N 5 KR5 C19 C22 SING N N 6 KR5 C18 N17 SING N N 7 KR5 N27 C22 SING N N 8 KR5 N27 C29 SING Y N 9 KR5 C30 C29 DOUB Y N 10 KR5 C22 O25 DOUB N N 11 KR5 N17 C8 SING N N 12 KR5 C29 C33 SING N N 13 KR5 C8 C9 DOUB Y N 14 KR5 C8 C7 SING Y N 15 KR5 C9 C10 SING Y N 16 KR5 C7 C6 DOUB Y N 17 KR5 C10 C5 DOUB Y N 18 KR5 C6 C5 SING Y N 19 KR5 C5 S2 SING N N 20 KR5 N1 S2 SING N N 21 KR5 O3 S2 DOUB N N 22 KR5 S2 O4 DOUB N N 23 KR5 C33 H1 SING N N 24 KR5 C33 H2 SING N N 25 KR5 C33 H3 SING N N 26 KR5 C30 H4 SING N N 27 KR5 C37 H5 SING N N 28 KR5 C37 H6 SING N N 29 KR5 C37 H7 SING N N 30 KR5 C19 H8 SING N N 31 KR5 C19 H9 SING N N 32 KR5 C18 H10 SING N N 33 KR5 C18 H11 SING N N 34 KR5 N17 H12 SING N N 35 KR5 C7 H13 SING N N 36 KR5 C6 H14 SING N N 37 KR5 C9 H15 SING N N 38 KR5 C10 H16 SING N N 39 KR5 N1 H17 SING N N 40 KR5 N1 H18 SING N N 41 # 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 KR5 SMILES ACDLabs 12.01 "O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N" KR5 InChI InChI 1.03 "InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21)" KR5 InChIKey InChI 1.03 SQGUOOCGLKRFBU-UHFFFAOYSA-N KR5 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O" KR5 SMILES CACTVS 3.385 "Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O" KR5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)C" KR5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)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 KR5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzenesulfonamide" KR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[3-(3,5-dimethylpyrazol-1-yl)-3-oxidanylidene-propyl]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 KR5 "Create component" 2014-04-25 RCSB KR5 "Initial release" 2014-11-26 RCSB #