data_KGC # _chem_comp.id KGC _chem_comp.name "N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-15 _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 274.270 _chem_comp.one_letter_code K _chem_comp.three_letter_code KGC _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 2OJP _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 KGC N N N 0 1 N N N 16.679 24.487 29.959 4.600 1.587 0.366 N KGC 1 KGC CA CA C 0 1 N N S 15.710 25.454 29.463 4.514 0.126 0.495 CA KGC 2 KGC CB CB C 0 1 N N N 14.619 24.753 28.659 3.315 -0.387 -0.304 CB KGC 3 KGC CG CG C 0 1 N N N 13.538 25.709 28.161 2.022 0.150 0.315 CG KGC 4 KGC CD CD C 0 1 N N N 12.502 24.931 27.359 0.823 -0.363 -0.485 CD KGC 5 KGC CE CE C 0 1 N N N 11.276 25.757 27.010 -0.469 0.173 0.134 CE KGC 6 KGC NZ NZ N 0 1 N N N 10.291 24.901 26.370 -1.621 -0.319 -0.633 NZ KGC 7 KGC C11 C11 C 0 1 N N R 8.975 25.377 25.965 -2.882 0.177 -0.067 C11 KGC 8 KGC C13 C13 C 0 1 N N N 8.098 24.254 25.454 -2.918 1.683 -0.126 C13 KGC 9 KGC O15 O15 O 0 1 N N N 7.097 24.523 24.753 -3.834 2.243 -0.681 O15 KGC 10 KGC O14 O14 O 0 1 N N N 8.406 23.087 25.770 -1.934 2.400 0.438 O14 KGC 11 KGC O30 O30 O 0 1 N N N 8.287 25.965 27.071 -4.012 -0.380 -0.797 O30 KGC 12 KGC C28 C28 C 0 1 N N N 7.745 27.248 26.682 -4.502 -1.441 -0.130 C28 KGC 13 KGC O29 O29 O 0 1 N N N 6.927 27.871 27.350 -5.004 -2.426 -0.618 O29 KGC 14 KGC C27 C27 C 0 1 N N N 8.294 27.701 25.359 -4.308 -1.167 1.351 C27 KGC 15 KGC C12 C12 C 0 1 N N N 9.096 26.488 24.905 -3.031 -0.299 1.393 C12 KGC 16 KGC C C C 0 1 N N N 15.124 26.149 30.659 5.778 -0.500 -0.038 C KGC 17 KGC O1 O1 O 0 1 N N N 14.431 25.475 31.469 6.489 0.122 -0.791 O1 KGC 18 KGC OXT OXT O 0 1 N Y N 15.520 27.401 30.822 6.113 -1.748 0.324 OXT KGC 19 KGC H HN1 H 0 1 N N N 17.331 24.265 29.234 4.713 1.859 -0.598 H KGC 20 KGC H2 HN2 H 0 1 N Y N 17.169 24.876 30.739 3.793 2.033 0.775 H2 KGC 21 KGC HA HA H 0 1 N N N 16.193 26.180 28.793 4.392 -0.140 1.545 HA KGC 22 KGC HB2 HB1 H 0 1 N N N 15.086 24.275 27.786 3.393 -0.045 -1.336 HB2 KGC 23 KGC HB3 HB2 H 0 1 N N N 14.135 24.023 29.324 3.303 -1.477 -0.282 HB3 KGC 24 KGC HG2 HG1 H 0 1 N N N 13.050 26.191 29.021 1.944 -0.192 1.347 HG2 KGC 25 KGC HG3 HG2 H 0 1 N N N 13.995 26.478 27.521 2.034 1.239 0.293 HG3 KGC 26 KGC HD2 HD1 H 0 1 N N N 12.971 24.597 26.422 0.901 -0.022 -1.517 HD2 KGC 27 KGC HD3 HD2 H 0 1 N N N 12.166 24.089 27.982 0.811 -1.453 -0.463 HD3 KGC 28 KGC HE2 HE1 H 0 1 N N N 10.849 26.189 27.927 -0.547 -0.168 1.166 HE2 KGC 29 KGC HE3 HE2 H 0 1 N N N 11.560 26.570 26.326 -0.457 1.263 0.112 HE3 KGC 30 KGC HZ HNZ H 0 1 N N N 10.726 24.583 25.528 -1.540 -0.070 -1.607 HZ KGC 31 KGC HO14 HO14 H 0 0 N N N 7.775 22.481 25.400 -2.001 3.363 0.374 HO14 KGC 32 KGC H271 H271 H 0 0 N N N 7.494 27.954 24.648 -5.159 -0.617 1.754 H271 KGC 33 KGC H272 H272 H 0 0 N N N 8.894 28.621 25.427 -4.158 -2.098 1.897 H272 KGC 34 KGC H121 H121 H 0 0 N N N 10.153 26.769 24.784 -2.169 -0.896 1.693 H121 KGC 35 KGC H122 H122 H 0 0 N N N 8.706 26.125 23.943 -3.164 0.550 2.064 H122 KGC 36 KGC HXT HXT H 0 1 N Y N 15.201 27.729 31.655 6.932 -2.107 -0.043 HXT KGC 37 # 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 KGC N CA SING N N 1 KGC N H SING N N 2 KGC N H2 SING N N 3 KGC CA CB SING N N 4 KGC CA C SING N N 5 KGC CA HA SING N N 6 KGC CB CG SING N N 7 KGC CB HB2 SING N N 8 KGC CB HB3 SING N N 9 KGC CG CD SING N N 10 KGC CG HG2 SING N N 11 KGC CG HG3 SING N N 12 KGC CD CE SING N N 13 KGC CD HD2 SING N N 14 KGC CD HD3 SING N N 15 KGC CE NZ SING N N 16 KGC CE HE2 SING N N 17 KGC CE HE3 SING N N 18 KGC NZ C11 SING N N 19 KGC NZ HZ SING N N 20 KGC C11 C12 SING N N 21 KGC C11 C13 SING N N 22 KGC C11 O30 SING N N 23 KGC C13 O15 DOUB N N 24 KGC C13 O14 SING N N 25 KGC O14 HO14 SING N N 26 KGC O30 C28 SING N N 27 KGC C28 C27 SING N N 28 KGC C28 O29 DOUB N N 29 KGC C27 C12 SING N N 30 KGC C27 H271 SING N N 31 KGC C27 H272 SING N N 32 KGC C12 H121 SING N N 33 KGC C12 H122 SING N N 34 KGC C O1 DOUB N N 35 KGC C OXT SING N N 36 KGC OXT HXT SING N N 37 # 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 KGC SMILES ACDLabs 10.04 "O=C(O)C1(OC(=O)CC1)NCCCCC(C(=O)O)N" KGC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCN[C@@]1(CCC(=O)O1)C(O)=O)C(O)=O" KGC SMILES CACTVS 3.341 "N[CH](CCCCN[C]1(CCC(=O)O1)C(O)=O)C(O)=O" KGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@](OC1=O)(C(=O)O)NCCCC[C@@H](C(=O)O)N" KGC SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(OC1=O)(C(=O)O)NCCCCC(C(=O)O)N" KGC InChI InChI 1.03 "InChI=1S/C11H18N2O6/c12-7(9(15)16)3-1-2-6-13-11(10(17)18)5-4-8(14)19-11/h7,13H,1-6,12H2,(H,15,16)(H,17,18)/t7-,11+/m0/s1" KGC InChIKey InChI 1.03 FASAFSZOFNKRIC-WRWORJQWSA-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 KGC "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(2R)-2-carboxy-5-oxotetrahydrofuran-2-yl]-L-lysine" KGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]amino]-5-oxo-oxolane-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 KGC "Create component" 2007-01-15 RCSB KGC "Modify descriptor" 2011-06-04 RCSB #