data_KST # _chem_comp.id KST _chem_comp.name "N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-12 _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 272.321 _chem_comp.one_letter_code K _chem_comp.three_letter_code KST _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 KST O2 O2 O 0 1 N N N 24.771 11.981 -10.558 -5.981 -1.917 -0.376 O2 KST 1 KST C9 C9 C 0 1 N N N 23.874 11.125 -10.376 -5.837 -0.732 -0.144 C9 KST 2 KST O1 O1 O 0 1 N N N 23.773 10.504 -9.294 -6.917 0.062 0.011 O1 KST 3 KST C8 C8 C 0 1 Y N N 22.865 10.792 -11.422 -4.492 -0.167 -0.025 C8 KST 4 KST S S S 0 1 Y N N 22.858 11.612 -12.962 -4.120 1.519 0.307 S KST 5 KST C6 C6 C 0 1 Y N N 21.494 10.778 -13.636 -2.443 1.210 0.257 C6 KST 6 KST C7 C7 C 0 1 Y N N 21.827 9.869 -11.413 -3.324 -0.869 -0.150 C7 KST 7 KST C5 C5 C 0 1 Y N N 21.117 9.889 -12.616 -2.200 -0.086 0.005 C5 KST 8 KST N1 N1 N 0 1 N N N 20.005 8.942 -12.719 -0.897 -0.607 -0.089 N1 KST 9 KST C4 C4 C 0 1 N N N 19.073 9.067 -13.856 0.259 0.274 0.091 C4 KST 10 KST C3 C3 C 0 1 N N N 18.315 7.733 -14.095 1.548 -0.537 -0.060 C3 KST 11 KST C2 C2 C 0 1 N N N 17.283 7.784 -15.228 2.755 0.384 0.129 C2 KST 12 KST C1 C1 C 0 1 N N N 16.783 6.371 -15.574 4.044 -0.427 -0.022 C1 KST 13 KST CA CA C 0 1 N N S 15.860 5.730 -14.525 5.251 0.494 0.167 CA KST 14 KST N N N 0 1 N N N 16.547 4.877 -13.561 5.286 1.484 -0.918 N KST 15 KST C C C 0 1 N N N 14.717 4.932 -15.229 6.516 -0.325 0.140 C KST 16 KST OXT OXT O 0 1 N Y N 13.614 5.466 -15.360 6.902 -0.999 1.235 OXT KST 17 KST O O O 0 1 N N N 15.014 3.664 -15.681 7.183 -0.374 -0.866 O KST 18 KST HO1 HO1 H 0 1 N N N 24.455 10.792 -8.698 -7.761 -0.401 -0.081 HO1 KST 19 KST H6 H6 H 0 1 N N N 21.042 10.911 -14.608 -1.679 1.957 0.408 H6 KST 20 KST H7 H7 H 0 1 N N N 21.598 9.219 -10.582 -3.286 -1.929 -0.352 H7 KST 21 KST HN1 HN1 H 0 1 N N N 20.412 8.031 -12.784 -0.763 -1.550 -0.273 HN1 KST 22 KST H41 1H4 H 0 1 N N N 18.343 9.860 -13.637 0.236 1.062 -0.661 H41 KST 23 KST H42 2H4 H 0 1 N N N 19.649 9.314 -14.760 0.225 0.720 1.085 H42 KST 24 KST H31 1H3 H 0 1 N N N 19.059 6.964 -14.351 1.571 -1.325 0.693 H31 KST 25 KST H32 2H3 H 0 1 N N N 17.760 7.515 -13.171 1.582 -0.983 -1.054 H32 KST 26 KST H21 1H2 H 0 1 N N N 16.429 8.399 -14.908 2.732 1.172 -0.624 H21 KST 27 KST H22 2H2 H 0 1 N N N 17.758 8.219 -16.120 2.721 0.830 1.123 H22 KST 28 KST H11 1H1 H 0 1 N N N 16.220 6.438 -16.516 4.067 -1.215 0.731 H11 KST 29 KST H12 2H1 H 0 1 N N N 17.677 5.732 -15.631 4.078 -0.873 -1.016 H12 KST 30 KST HA HA H 0 1 N N N 15.442 6.565 -13.944 5.170 1.007 1.125 HA KST 31 KST HN1A 1HN H 0 0 N N N 16.704 3.976 -13.965 5.360 1.032 -1.818 HN1A KST 32 KST HN2 2HN H 0 1 N N N 17.424 5.290 -13.316 4.478 2.087 -0.883 HN2 KST 33 KST HXT HXT H 0 1 N Y N 13.026 4.872 -15.811 7.720 -1.510 1.170 HXT KST 34 # 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 KST O2 C9 DOUB N N 1 KST C9 C8 SING N N 2 KST C9 O1 SING N N 3 KST O1 HO1 SING N N 4 KST C8 S SING Y N 5 KST C8 C7 DOUB Y N 6 KST S C6 SING Y N 7 KST C6 C5 DOUB Y N 8 KST C6 H6 SING N N 9 KST C7 C5 SING Y N 10 KST C7 H7 SING N N 11 KST C5 N1 SING N N 12 KST N1 C4 SING N N 13 KST N1 HN1 SING N N 14 KST C4 C3 SING N N 15 KST C4 H41 SING N N 16 KST C4 H42 SING N N 17 KST C3 C2 SING N N 18 KST C3 H31 SING N N 19 KST C3 H32 SING N N 20 KST C2 C1 SING N N 21 KST C2 H21 SING N N 22 KST C2 H22 SING N N 23 KST C1 CA SING N N 24 KST C1 H11 SING N N 25 KST C1 H12 SING N N 26 KST CA C SING N N 27 KST CA N SING N N 28 KST CA HA SING N N 29 KST N HN1A SING N N 30 KST N HN2 SING N N 31 KST C O DOUB N N 32 KST C OXT SING N N 33 KST OXT HXT SING N N 34 # 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 KST SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNc1cc(sc1)C(=O)O" KST SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCNc1csc(c1)C(O)=O)C(O)=O" KST SMILES CACTVS 3.341 "N[CH](CCCCNc1csc(c1)C(O)=O)C(O)=O" KST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(csc1C(=O)O)NCCCC[C@@H](C(=O)O)N" KST SMILES "OpenEye OEToolkits" 1.5.0 "c1c(csc1C(=O)O)NCCCCC(C(=O)O)N" KST InChI InChI 1.03 "InChI=1S/C11H16N2O4S/c12-8(10(14)15)3-1-2-4-13-7-5-9(11(16)17)18-6-7/h5-6,8,13H,1-4,12H2,(H,14,15)(H,16,17)/t8-/m0/s1" KST InChIKey InChI 1.03 LWCMSOOFWFXQDZ-QMMMGPOBSA-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 KST "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-(5-carboxythiophen-3-yl)-L-lysine" KST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]amino]thiophene-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KST "Create component" 2007-06-12 RCSB KST "Modify descriptor" 2011-06-04 RCSB #