data_KLH # _chem_comp.id KLH _chem_comp.name "N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-05 _chem_comp.pdbx_modified_date 2012-06-29 _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 298.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLH _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 3RTT _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 KLH O4 O4 O 0 1 N N N -2.945 -2.655 -3.901 -3.177 -0.814 0.958 O4 KLH 1 KLH C13 C13 C 0 1 N N N -1.777 -2.725 -4.262 -3.215 -0.715 -0.250 C13 KLH 2 KLH N1 N1 N 0 1 N N N -1.282 -2.081 -5.310 -4.083 -1.464 -0.960 N1 KLH 3 KLH O2 O2 O 0 1 N N N -2.042 -1.141 -5.957 -4.950 -2.364 -0.294 O2 KLH 4 KLH C1 C1 C 0 1 N N R -0.790 -3.606 -3.575 -2.297 0.248 -0.957 C1 KLH 5 KLH N2 N2 N 0 1 N N N -1.256 -4.997 -3.605 -1.468 0.961 0.025 N2 KLH 6 KLH C4 C4 C 0 1 N N N -1.888 -5.411 -2.375 -1.762 2.403 -0.066 C4 KLH 7 KLH C6 C6 C 0 1 N N N -1.357 -4.387 -1.376 -2.306 2.607 -1.502 C6 KLH 8 KLH C3 C3 C 0 1 N N N -0.623 -3.252 -2.093 -3.128 1.308 -1.711 C3 KLH 9 KLH S1 S1 S 0 1 N N N -1.005 -5.916 -4.820 -0.383 0.261 1.062 S1 KLH 10 KLH O1 O1 O 0 1 N N N -0.088 -5.253 -5.709 -0.312 1.163 2.157 O1 KLH 11 KLH O3 O3 O 0 1 N N N -0.422 -7.102 -4.264 -0.868 -1.064 1.234 O3 KLH 12 KLH C7 C7 C 0 1 N N N -2.302 -6.411 -5.723 1.181 0.252 0.143 C7 KLH 13 KLH C8 C8 C 0 1 N N N -3.516 -5.520 -5.693 2.276 -0.379 1.006 C8 KLH 14 KLH C9 C9 C 0 1 Y N N -4.300 -5.984 -6.884 3.575 -0.386 0.242 C9 KLH 15 KLH C10 C10 C 0 1 Y N N -5.694 -6.081 -6.837 4.440 0.688 0.339 C10 KLH 16 KLH C2 C2 C 0 1 Y N N -6.400 -6.499 -7.975 5.631 0.681 -0.362 C2 KLH 17 KLH C11 C11 C 0 1 Y N N -3.597 -6.322 -8.035 3.905 -1.470 -0.550 C11 KLH 18 KLH C12 C12 C 0 1 Y N N -4.301 -6.736 -9.170 5.097 -1.477 -1.250 C12 KLH 19 KLH C5 C5 C 0 1 Y N N -5.706 -6.831 -9.137 5.958 -0.400 -1.159 C5 KLH 20 KLH H1 H1 H 0 1 N N N 0.163 -3.468 -4.107 -1.662 -0.293 -1.659 H1 KLH 21 KLH H4 H4 H 0 1 N N N -2.985 -5.384 -2.447 -2.517 2.683 0.669 H4 KLH 22 KLH H4A H4A H 0 1 N N N -1.611 -6.439 -2.096 -0.853 2.986 0.082 H4A KLH 23 KLH H6 H6 H 0 1 N N N -2.202 -3.966 -0.812 -2.947 3.487 -1.555 H6 KLH 24 KLH H6A H6A H 0 1 N N N -0.658 -4.887 -0.689 -1.491 2.675 -2.222 H6A KLH 25 KLH H3 H3 H 0 1 N N N 0.437 -3.209 -1.804 -3.197 1.062 -2.771 H3 KLH 26 KLH H3A H3A H 0 1 N N N -1.065 -2.272 -1.858 -4.121 1.404 -1.271 H3A KLH 27 KLH H7 H7 H 0 1 N N N -1.967 -6.471 -6.769 1.061 -0.327 -0.772 H7 KLH 28 KLH H7A H7A H 0 1 N N N -2.610 -7.395 -5.339 1.461 1.275 -0.108 H7A KLH 29 KLH H8 H8 H 0 1 N N N -4.085 -5.638 -4.759 2.396 0.201 1.921 H8 KLH 30 KLH H8A H8A H 0 1 N N N -3.244 -4.457 -5.773 1.996 -1.402 1.257 H8A KLH 31 KLH H10 H10 H 0 1 N N N -6.225 -5.835 -5.929 4.184 1.533 0.961 H10 KLH 32 KLH H2 H2 H 0 1 N N N -7.478 -6.563 -7.951 6.307 1.521 -0.287 H2 KLH 33 KLH H11 H11 H 0 1 N N N -2.519 -6.265 -8.052 3.231 -2.311 -0.622 H11 KLH 34 KLH H12 H12 H 0 1 N N N -3.766 -6.984 -10.075 5.355 -2.324 -1.869 H12 KLH 35 KLH H5 H5 H 0 1 N N N -6.246 -7.161 -10.012 6.890 -0.405 -1.706 H5 KLH 36 KLH H17 H17 H 0 1 N N N -0.355 -2.281 -5.628 -4.114 -1.385 -1.926 H17 KLH 37 KLH H18 H18 H 0 1 N N N -2.910 -1.115 -5.571 -5.535 -2.856 -0.886 H18 KLH 38 # 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 KLH C13 O4 DOUB N N 1 KLH C13 C1 SING N N 2 KLH N1 C13 SING N N 3 KLH O2 N1 SING N N 4 KLH C1 C3 SING N N 5 KLH C1 H1 SING N N 6 KLH N2 C1 SING N N 7 KLH N2 C4 SING N N 8 KLH C4 C6 SING N N 9 KLH C4 H4 SING N N 10 KLH C4 H4A SING N N 11 KLH C6 H6 SING N N 12 KLH C6 H6A SING N N 13 KLH C3 C6 SING N N 14 KLH C3 H3 SING N N 15 KLH C3 H3A SING N N 16 KLH S1 N2 SING N N 17 KLH S1 O3 DOUB N N 18 KLH O1 S1 DOUB N N 19 KLH C7 S1 SING N N 20 KLH C7 C8 SING N N 21 KLH C7 H7 SING N N 22 KLH C7 H7A SING N N 23 KLH C8 H8 SING N N 24 KLH C8 H8A SING N N 25 KLH C9 C8 SING N N 26 KLH C9 C10 SING Y N 27 KLH C10 H10 SING N N 28 KLH C2 C10 DOUB Y N 29 KLH C2 H2 SING N N 30 KLH C11 C9 DOUB Y N 31 KLH C11 H11 SING N N 32 KLH C12 C11 SING Y N 33 KLH C12 C5 DOUB Y N 34 KLH C12 H12 SING N N 35 KLH C5 C2 SING Y N 36 KLH C5 H5 SING N N 37 KLH N1 H17 SING N N 38 KLH O2 H18 SING N N 39 # 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 KLH SMILES ACDLabs 12.01 "O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2" KLH SMILES_CANONICAL CACTVS 3.370 "ONC(=O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2" KLH SMILES CACTVS 3.370 "ONC(=O)[CH]1CCCN1[S](=O)(=O)CCc2ccccc2" KLH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCS(=O)(=O)N2CCC[C@@H]2C(=O)NO" KLH SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCS(=O)(=O)N2CCCC2C(=O)NO" KLH InChI InChI 1.03 "InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1" KLH InChIKey InChI 1.03 FTQOZDRDOVWSBK-GFCCVEGCSA-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 KLH "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide" KLH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-N-oxidanyl-1-phenethylsulfonyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KLH "Create component" 2011-05-05 RCSB KLH "Modify formula" 2011-05-11 RCSB KLH "Modify aromatic_flag" 2011-06-04 RCSB KLH "Modify descriptor" 2011-06-04 RCSB #