data_EXY # _chem_comp.id EXY _chem_comp.name "6-[(2R)-oxiran-2-yl]-L-norleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms "(2S)-2-amino-7,8-epoxy octanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 173.210 _chem_comp.one_letter_code L _chem_comp.three_letter_code EXY _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 3DJ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EXY N N N 0 1 N N N 25.962 -42.670 4.043 2.410 1.771 0.287 N EXY 1 EXY CA CA C 0 1 N N S 25.877 -42.629 5.508 2.315 0.320 0.497 CA EXY 2 EXY C C C 0 1 N N N 24.437 -43.030 5.944 3.559 -0.347 -0.032 C EXY 3 EXY O O O 0 1 N N N 24.060 -43.079 7.144 4.256 0.226 -0.835 O EXY 4 EXY OXT OXT O 0 1 N Y N 23.615 -43.315 5.025 3.891 -1.577 0.389 OXT EXY 5 EXY CB CB C 0 1 N N N 26.273 -41.211 6.024 1.091 -0.223 -0.244 CB EXY 6 EXY CG CG C 0 1 N N N 25.117 -40.252 5.740 -0.181 0.359 0.376 CG EXY 7 EXY CD CD C 0 1 N N N 25.555 -38.838 5.945 -1.404 -0.184 -0.365 CD EXY 8 EXY CE CE C 0 1 N N N 24.403 -37.969 5.670 -2.676 0.399 0.255 CE EXY 9 EXY CF CF C 0 1 N N R 24.796 -36.552 5.842 -3.899 -0.144 -0.486 CF EXY 10 EXY CH CH C 0 1 N N N 23.610 -35.595 5.553 -5.272 0.408 -0.096 CH EXY 11 EXY OF OF O 0 1 N N N 24.845 -35.500 4.873 -4.846 -0.908 0.263 OF EXY 12 EXY H H H 0 1 N N N 25.040 -42.679 3.655 3.172 2.163 0.818 H EXY 13 EXY H2 H2 H 0 1 N Y N 26.453 -41.863 3.715 2.502 1.989 -0.693 H2 EXY 14 EXY HA HA H 0 1 N N N 26.582 -43.346 5.953 2.216 0.112 1.562 HA EXY 15 EXY HXT HXT H 0 1 N Y N 22.775 -43.539 5.409 4.698 -1.964 0.022 HXT EXY 16 EXY HB2 HB2 H 0 1 N N N 26.468 -41.249 7.106 1.146 0.061 -1.295 HB2 EXY 17 EXY HB3 HB3 H 0 1 N N N 27.184 -40.865 5.513 1.070 -1.310 -0.163 HB3 EXY 18 EXY HG2 HG2 H 0 1 N N N 24.787 -40.381 4.699 -0.236 0.075 1.426 HG2 EXY 19 EXY HG3 HG3 H 0 1 N N N 24.289 -40.474 6.429 -0.160 1.446 0.294 HG3 EXY 20 EXY HD2 HD2 H 0 1 N N N 25.897 -38.695 6.981 -1.349 0.101 -1.416 HD2 EXY 21 EXY HD3 HD3 H 0 1 N N N 26.390 -38.593 5.273 -1.425 -1.270 -0.284 HD3 EXY 22 EXY HE2 HE2 H 0 1 N N N 24.061 -38.131 4.637 -2.731 0.114 1.306 HE2 EXY 23 EXY HE3 HE3 H 0 1 N N N 23.589 -38.209 6.370 -2.655 1.486 0.174 HE3 EXY 24 EXY HF HF H 0 1 N N N 25.551 -36.851 6.584 -3.739 -0.415 -1.530 HF EXY 25 EXY HH1 HH1 H 0 1 N N N 22.583 -35.773 5.202 -5.312 1.161 0.691 HH1 EXY 26 EXY HH2 HH2 H 0 1 N N N 22.950 -34.929 6.128 -6.023 0.502 -0.880 HH2 EXY 27 # # 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 EXY N CA SING N N 1 EXY CA C SING N N 2 EXY CA CB SING N N 3 EXY C O DOUB N N 4 EXY C OXT SING N N 5 EXY CB CG SING N N 6 EXY CG CD SING N N 7 EXY CD CE SING N N 8 EXY CE CF SING N N 9 EXY CF CH SING N N 10 EXY CF OF SING N N 11 EXY CH OF SING N N 12 EXY N H SING N N 13 EXY N H2 SING N N 14 EXY CA HA SING N N 15 EXY OXT HXT SING N N 16 EXY CB HB2 SING N N 17 EXY CB HB3 SING N N 18 EXY CG HG2 SING N N 19 EXY CG HG3 SING N N 20 EXY CD HD2 SING N N 21 EXY CD HD3 SING N N 22 EXY CE HE2 SING N N 23 EXY CE HE3 SING N N 24 EXY CF HF SING N N 25 EXY CH HH1 SING N N 26 EXY CH HH2 SING N N 27 # # 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 EXY SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCC1OC1" EXY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC[C@@H]1CO1)C(O)=O" EXY SMILES CACTVS 3.341 "N[CH](CCCC[CH]1CO1)C(O)=O" EXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](O1)CCCC[C@@H](C(=O)O)N" EXY SMILES "OpenEye OEToolkits" 1.5.0 "C1C(O1)CCCCC(C(=O)O)N" EXY InChI InChI 1.03 "InChI=1S/C8H15NO3/c9-7(8(10)11)4-2-1-3-6-5-12-6/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m1/s1" EXY InChIKey InChI 1.03 VESDHWISIJZIDY-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 EXY "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(2R)-oxiran-2-yl]-L-norleucine" EXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(2R)-oxiran-2-yl]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 EXY "Create component" 2008-06-25 PDBJ EXY "Modify descriptor" 2011-06-04 RCSB EXY "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EXY _pdbx_chem_comp_synonyms.name "(2S)-2-amino-7,8-epoxy octanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##