data_I58 # _chem_comp.id I58 _chem_comp.name 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 F N3 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-28 _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 205.230 _chem_comp.one_letter_code K _chem_comp.three_letter_code I58 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R35 _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 I58 N N N 0 1 N N N 129.598 118.328 91.035 -2.733 1.480 1.024 N I58 1 I58 C C C 0 1 N N N 127.772 118.905 89.453 -4.055 -0.323 0.072 C I58 2 I58 O O O 0 1 N N N 126.847 118.754 88.486 -4.659 -0.347 1.118 O I58 3 I58 OXT OXT O 0 1 N Y N 128.067 120.097 89.903 -4.519 -1.007 -0.986 OXT I58 4 I58 CA CA C 0 1 N N S 128.578 117.735 90.138 -2.781 0.474 -0.045 CA I58 5 I58 CB CB C 0 1 N N N 127.715 116.804 91.046 -1.579 -0.464 0.083 CB I58 6 I58 CG CG C 0 1 N N R 128.038 115.288 91.038 -0.290 0.323 -0.160 CG I58 7 I58 F F F 0 1 N N N 126.833 114.627 91.156 -0.264 0.779 -1.482 F I58 8 I58 CD CD C 0 1 N N N 128.977 114.895 92.210 0.916 -0.585 0.090 CD I58 9 I58 CE CE C 0 1 N N N 128.244 114.644 93.533 2.204 0.233 -0.031 CE I58 10 I58 NZ NZ N 0 1 N N N 127.675 115.869 94.043 3.359 -0.635 0.208 NZ I58 11 I58 CX CX C 0 1 N N N 126.801 115.804 95.105 4.627 -0.120 0.152 CX I58 12 I58 NX NX N 0 1 N N N 126.541 116.904 95.841 4.804 1.134 -0.112 NX I58 13 I58 CT CT C 0 1 N N N 126.096 114.411 95.448 5.815 -1.014 0.398 CT I58 14 I58 H 1HN H 0 1 N N N 129.195 118.975 91.713 -2.762 0.976 1.898 H I58 15 I58 H2 2HN H 0 1 N Y N 130.119 117.571 91.478 -1.825 1.916 0.971 H2 I58 16 I58 HXT HXT H 0 1 N Y N 128.720 120.204 90.585 -5.336 -1.518 -0.911 HXT I58 17 I58 HA HA H 0 1 N N N 128.996 117.128 89.301 -2.752 0.972 -1.014 HA I58 18 I58 HB2 1HB H 0 1 N N N 126.637 116.951 90.803 -1.662 -1.263 -0.655 HB2 I58 19 I58 HB3 2HB H 0 1 N N N 127.748 117.181 92.095 -1.559 -0.895 1.084 HB3 I58 20 I58 HG HG H 0 1 N N N 128.569 115.015 90.097 -0.251 1.174 0.519 HG I58 21 I58 HD2 1HD H 0 1 N N N 129.779 115.658 92.344 0.926 -1.388 -0.647 HD2 I58 22 I58 HD3 2HD H 0 1 N N N 129.602 114.014 91.934 0.849 -1.011 1.091 HD3 I58 23 I58 HE2 1HE H 0 1 N N N 128.905 114.152 94.284 2.194 1.037 0.706 HE2 I58 24 I58 HE3 2HE H 0 1 N N N 127.476 113.842 93.434 2.271 0.660 -1.032 HE3 I58 25 I58 HZ 1HZ H 0 1 N N N 127.224 116.367 93.276 3.226 -1.576 0.406 HZ I58 26 I58 HNX HNX H 0 1 N N N 127.163 117.490 95.284 5.702 1.498 -0.152 HNX I58 27 I58 HT1 1HT H 0 1 N N N 126.884 113.635 95.585 6.732 -0.431 0.312 HT1 I58 28 I58 HT2 2HT H 0 1 N N N 125.388 114.358 96.308 5.748 -1.440 1.399 HT2 I58 29 I58 HT3 3HT H 0 1 N N N 125.578 114.037 94.534 5.824 -1.817 -0.339 HT3 I58 30 # 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 I58 N CA SING N N 1 I58 N H SING N N 2 I58 N H2 SING N N 3 I58 C O DOUB N N 4 I58 C OXT SING N N 5 I58 C CA SING N N 6 I58 OXT HXT SING N N 7 I58 CA CB SING N N 8 I58 CA HA SING N N 9 I58 CB CG SING N N 10 I58 CB HB2 SING N N 11 I58 CB HB3 SING N N 12 I58 CG F SING N N 13 I58 CG CD SING N N 14 I58 CG HG SING N N 15 I58 CD CE SING N N 16 I58 CD HD2 SING N N 17 I58 CD HD3 SING N N 18 I58 CE NZ SING N N 19 I58 CE HE2 SING N N 20 I58 CE HE3 SING N N 21 I58 NZ CX SING N N 22 I58 NZ HZ SING N N 23 I58 CX NX DOUB N N 24 I58 CX CT SING N N 25 I58 NX HNX SING N N 26 I58 CT HT1 SING N N 27 I58 CT HT2 SING N N 28 I58 CT HT3 SING N N 29 # 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 I58 SMILES ACDLabs 10.04 "FC(CCNC(=[N@H])C)CC(N)C(=O)O" I58 SMILES_CANONICAL CACTVS 3.341 "CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O" I58 SMILES CACTVS 3.341 "CC(=N)NCC[CH](F)C[CH](N)C(O)=O" I58 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O)O)N)F" I58 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(C)NCCC(CC(C(=O)O)N)F" I58 InChI InChI 1.03 "InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1" I58 InChIKey InChI 1.03 LTCJJIZTKXNFGK-RQJHMYQMSA-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 I58 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-N~6~-[(1Z)-ethanimidoyl]-4-fluoro-L-lysine" I58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-2-amino-6-(ethanimidoylamino)-4-fluoro-hexanoic 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 I58 "Create component" 2003-10-28 RCSB I58 "Modify descriptor" 2011-06-04 RCSB #