data_2KY # _chem_comp.id 2KY _chem_comp.name "(2S)-amino(cyclopentyl)ethanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 143.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2M8Q _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 2KY C C5 C 0 1 N N N Y N Y 124.203 -9.566 6.793 1.842 -0.313 0.032 C5 2KY 1 2KY CA C6 C 0 1 N N S Y N N 125.333 -10.346 7.563 0.711 0.587 0.459 C6 2KY 2 2KY N N7 N 0 1 N N N Y Y N 126.641 -10.008 6.945 1.073 1.986 0.196 N7 2KY 3 2KY O O32 O 0 1 N N N Y N Y 124.450 -8.502 6.228 2.672 0.089 -0.748 O32 2KY 4 2KY C33 C33 C 0 1 N N N N N N 125.289 -9.935 9.071 -0.551 0.229 -0.329 C33 2KY 5 2KY C34 C34 C 0 1 N N N N N N 126.568 -10.271 9.860 -1.725 1.138 0.090 C34 2KY 6 2KY C35 C35 C 0 1 N N N N N N 126.146 -10.261 11.330 -2.986 0.256 0.089 C35 2KY 7 2KY C36 C36 C 0 1 N N N N N N 124.624 -10.368 11.336 -2.534 -1.158 -0.331 C36 2KY 8 2KY C37 C37 C 0 1 N N N N N N 124.236 -10.681 9.900 -1.028 -1.199 0.032 C37 2KY 9 2KY HA H6 H 0 1 N N N Y N N 125.142 -11.426 7.479 0.524 0.454 1.525 H6 2KY 10 2KY H H7 H 0 1 N N N Y Y N 127.372 -10.496 7.423 1.251 2.135 -0.786 H7 2KY 11 2KY H33 H33 H 0 1 N N N N N N 125.100 -8.853 9.137 -0.367 0.313 -1.400 H33 2KY 12 2KY H341 H341 H 0 0 N N N N N N 126.948 -11.263 9.574 -1.550 1.537 1.089 1H34 2KY 13 2KY H342 H342 H 0 0 N N N N N N 127.345 -9.514 9.676 -1.839 1.954 -0.623 2H34 2KY 14 2KY H352 H352 H 0 0 N N N N N N 126.591 -11.116 11.860 -3.422 0.227 1.088 2H35 2KY 15 2KY H351 H351 H 0 0 N N N N N N 126.464 -9.325 11.812 -3.712 0.643 -0.625 1H35 2KY 16 2KY H361 H361 H 0 0 N N N N N N 124.173 -9.418 11.658 -3.082 -1.916 0.229 1H36 2KY 17 2KY H362 H362 H 0 0 N N N N N N 124.298 -11.176 12.008 -2.674 -1.301 -1.403 2H36 2KY 18 2KY H371 H371 H 0 0 N N N N N N 123.225 -10.310 9.677 -0.507 -1.944 -0.569 1H37 2KY 19 2KY H372 H372 H 0 0 N N N N N N 124.280 -11.763 9.708 -0.892 -1.395 1.095 2H37 2KY 20 2KY H2 H2 H 0 1 N Y N Y Y N 126.634 -10.278 5.982 0.358 2.614 0.532 H2 2KY 21 2KY OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.929 -1.559 0.522 OXT 2KY 22 2KY HXT HXT H 0 1 N Y N Y N Y ? ? ? 2.672 -2.099 0.219 HXT 2KY 23 # 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 2KY O C DOUB N N 1 2KY C CA SING N N 2 2KY N CA SING N N 3 2KY CA C33 SING N N 4 2KY C33 C34 SING N N 5 2KY C33 C37 SING N N 6 2KY C34 C35 SING N N 7 2KY C37 C36 SING N N 8 2KY C35 C36 SING N N 9 2KY CA HA SING N N 10 2KY N H SING N N 11 2KY C33 H33 SING N N 12 2KY C34 H341 SING N N 13 2KY C34 H342 SING N N 14 2KY C35 H352 SING N N 15 2KY C35 H351 SING N N 16 2KY C36 H361 SING N N 17 2KY C36 H362 SING N N 18 2KY C37 H371 SING N N 19 2KY C37 H372 SING N N 20 2KY N H2 SING N N 21 2KY C OXT SING N N 22 2KY OXT HXT SING N N 23 # 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 2KY SMILES ACDLabs 12.01 "O=C(O)C(N)C1CCCC1" 2KY InChI InChI 1.03 "InChI=1S/C7H13NO2/c8-6(7(9)10)5-3-1-2-4-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m0/s1" 2KY InChIKey InChI 1.03 XBPKRVHTESHFAA-LURJTMIESA-N 2KY SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C1CCCC1)C(O)=O" 2KY SMILES CACTVS 3.385 "N[CH](C1CCCC1)C(O)=O" 2KY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(C1)[C@@H](C(=O)O)N" 2KY SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(C1)C(C(=O)O)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 2KY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-amino(cyclopentyl)ethanoic acid" 2KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-2-cyclopentyl-ethanoic 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 2KY "Create component" 2013-11-22 RCSB 2KY "Initial release" 2018-02-28 RCSB 2KY "Modify backbone" 2023-11-03 PDBE #