data_CUW # _chem_comp.id CUW _chem_comp.name "(2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-hydroxy-L-lysine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-05 _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 162.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUW _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 6F6J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CUW N N N 0 1 N N N Y Y N -49.748 -63.581 -20.547 -1.299 1.817 -0.200 N CUW 1 CUW CA CA C 0 1 N N S Y N N -49.405 -62.825 -21.751 -1.328 0.415 -0.637 CA CUW 2 CUW C C C 0 1 N N N Y N Y -47.923 -63.023 -22.108 -2.604 -0.232 -0.165 C CUW 3 CUW OXT O O 0 1 N N N Y N Y -47.052 -62.958 -21.271 -3.048 -1.352 -0.757 O CUW 4 CUW CB CB C 0 1 N N R N N N -49.741 -61.294 -21.654 -0.129 -0.329 -0.046 CB CUW 5 CUW OB OB O 0 1 N N N N N N -49.161 -60.779 -20.454 -0.251 -0.374 1.377 OB CUW 6 CUW CG CG C 0 1 N N N N N N -51.241 -61.008 -21.659 1.161 0.402 -0.423 CG CUW 7 CUW CD CD C 0 1 N N N N N N -51.871 -60.897 -23.042 2.366 -0.407 0.061 CD CUW 8 CUW CE CE C 0 1 N N N N N N -53.369 -60.744 -22.877 3.656 0.323 -0.317 CE CUW 9 CUW NZ NZ N 0 1 N N N N N N -54.085 -60.548 -24.136 4.813 -0.454 0.149 NZ CUW 10 CUW O OXT O 0 1 N N N Y N Y -47.714 -63.262 -23.374 -3.227 0.256 0.748 OXT CUW 11 CUW H2 H1 H 0 1 N N N Y Y N -50.714 -63.441 -20.329 -1.342 1.883 0.806 H1 CUW 12 CUW H H2 H 0 1 N N N Y Y N -49.579 -64.554 -20.705 -0.484 2.291 -0.559 H2 CUW 13 CUW HA H4 H 0 1 N N N Y N N -49.997 -63.228 -22.586 -1.281 0.373 -1.725 H4 CUW 14 CUW HXT H5 H 0 1 N N N Y N Y -46.208 -63.107 -21.680 -3.871 -1.730 -0.419 H5 CUW 15 CUW H6 H6 H 0 1 N N N N N N -49.291 -60.795 -22.525 -0.100 -1.344 -0.440 H6 CUW 16 CUW H7 H7 H 0 1 N N N N N N -49.355 -59.852 -20.380 -0.283 0.497 1.797 H7 CUW 17 CUW H8 H8 H 0 1 N N N N N N -51.409 -60.058 -21.130 1.211 0.515 -1.506 H8 CUW 18 CUW H9 H9 H 0 1 N N N N N N -51.745 -61.823 -21.119 1.173 1.386 0.045 H9 CUW 19 CUW H10 H10 H 0 1 N N N N N N -51.653 -61.805 -23.623 2.316 -0.520 1.144 H10 CUW 20 CUW H11 H11 H 0 1 N N N N N N -51.464 -60.020 -23.566 2.355 -1.391 -0.408 H11 CUW 21 CUW H12 H12 H 0 1 N N N N N N -53.560 -59.874 -22.231 3.706 0.436 -1.400 H12 CUW 22 CUW H13 H13 H 0 1 N N N N N N -53.759 -61.652 -22.394 3.667 1.307 0.152 H13 CUW 23 CUW H14 H14 H 0 1 N N N N N N -55.064 -60.455 -23.952 4.791 -1.392 -0.221 H14 CUW 24 CUW H15 H15 H 0 1 N N N N N N -53.750 -59.719 -24.584 5.678 0.008 -0.089 H15 CUW 25 # 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 CUW NZ CE SING N N 1 CUW O C DOUB N N 2 CUW CD CE SING N N 3 CUW CD CG SING N N 4 CUW C CA SING N N 5 CUW C OXT SING N N 6 CUW CA CB SING N N 7 CUW CA N SING N N 8 CUW CG CB SING N N 9 CUW CB OB SING N N 10 CUW N H2 SING N N 11 CUW N H SING N N 12 CUW CA HA SING N N 13 CUW OXT HXT SING N N 14 CUW CB H6 SING N N 15 CUW OB H7 SING N N 16 CUW CG H8 SING N N 17 CUW CG H9 SING N N 18 CUW CD H10 SING N N 19 CUW CD H11 SING N N 20 CUW CE H12 SING N N 21 CUW CE H13 SING N N 22 CUW NZ H14 SING N N 23 CUW NZ H15 SING N N 24 # 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 CUW InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" CUW InChIKey InChI 1.03 YSVMULOOWPBERR-UHNVWZDZSA-N CUW SMILES_CANONICAL CACTVS 3.385 "NCCC[C@@H](O)[C@H](N)C(O)=O" CUW SMILES CACTVS 3.385 "NCCC[CH](O)[CH](N)C(O)=O" CUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C[C@H]([C@@H](C(=O)O)N)O)CN" CUW SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(C(C(=O)O)N)O)CN" # _pdbx_chem_comp_identifier.comp_id CUW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-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 CUW "Create component" 2017-12-05 EBI CUW "Initial release" 2018-11-14 RCSB CUW "Modify synonyms" 2021-03-01 PDBE CUW "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CUW _pdbx_chem_comp_synonyms.name 3-hydroxy-L-lysine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #