data_ZZU # _chem_comp.id ZZU _chem_comp.name "(2S,3S)-3-HYDROXYARGININE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-02 _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 190.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZU _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 2WBP _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 ZZU O OXT O 0 1 N N N Y N Y 12.965 6.406 20.709 3.993 -0.400 1.043 OXT ZZU 1 ZZU C C C 0 1 N N N Y N Y 12.367 6.007 19.722 3.416 0.068 0.090 C ZZU 2 ZZU OXT O O 0 1 N N N Y N Y 12.429 4.804 19.389 3.900 1.164 -0.515 O ZZU 3 ZZU CA CA C 0 1 N N S Y N N 11.646 7.055 18.873 2.158 -0.582 -0.424 CA ZZU 4 ZZU N N N 0 1 N N N Y Y N 11.497 6.456 17.544 2.096 -1.972 0.049 N ZZU 5 ZZU CB CB C 0 1 N N S N N N 10.267 7.536 19.415 0.939 0.186 0.092 CB ZZU 6 ZZU OB OB O 0 1 N N N N N N 9.573 6.351 19.823 0.999 1.538 -0.368 OB ZZU 7 ZZU CG CG C 0 1 N N N N N N 10.203 8.581 20.568 -0.339 -0.474 -0.429 CG ZZU 8 ZZU CD CD C 0 1 N N N N N N 10.138 10.082 20.184 -1.557 0.217 0.186 CD ZZU 9 ZZU NE NE N 0 1 N N N N N N 9.079 11.000 20.697 -2.781 -0.416 -0.313 NE ZZU 10 ZZU CZ CZ C 0 1 N N N N N N 8.833 11.313 21.985 -4.009 0.040 0.103 CZ ZZU 11 ZZU NH2 NH2 N 0 1 N N N N N N 9.468 10.764 23.001 -4.085 1.034 0.943 NH2 ZZU 12 ZZU NH1 NH1 N 0 1 N N N N N N 7.880 12.176 22.315 -5.158 -0.554 -0.365 NH1 ZZU 13 ZZU HXT H H 0 1 N N N Y N Y 12.979 4.333 20.004 4.712 1.544 -0.152 H ZZU 14 ZZU HA HA H 0 1 N N N Y N N 12.250 7.975 18.878 2.161 -0.569 -1.514 HA ZZU 15 ZZU H2 HN1 H 0 1 N N N Y Y N 11.463 7.179 16.854 2.092 -2.011 1.058 HN1 ZZU 16 ZZU H HN2 H 0 1 N N N Y Y N 12.275 5.856 17.360 1.294 -2.449 -0.334 HN2 ZZU 17 ZZU HB HB H 0 1 N N N N N N 9.826 8.106 18.584 0.936 0.173 1.182 HB ZZU 18 ZZU HC HC H 0 1 N N N N N N 9.419 5.797 19.067 1.005 1.625 -1.331 HC ZZU 19 ZZU HG1C HG1C H 0 0 N N N N N N 9.292 8.362 21.145 -0.378 -0.382 -1.515 HG1C ZZU 20 ZZU HG2C HG2C H 0 0 N N N N N N 11.158 8.469 21.102 -0.341 -1.529 -0.153 HG2C ZZU 21 ZZU HD1C HD1C H 0 0 N N N N N N 11.088 10.512 20.533 -1.518 0.125 1.271 HD1C ZZU 22 ZZU HD2C HD2C H 0 0 N N N N N N 9.906 10.037 19.110 -1.555 1.271 -0.090 HD2C ZZU 23 ZZU HE HE H 0 1 N N N N N N 8.489 11.428 20.013 -2.724 -1.156 -0.938 HE ZZU 24 ZZU HH2 HH2 H 0 1 N N N N N N 9.142 11.129 23.873 -4.952 1.355 1.237 HH2 ZZU 25 ZZU HH11 HH11 H 0 0 N N N N N N 7.426 12.544 21.503 -5.101 -1.294 -0.990 HH11 ZZU 26 ZZU HH12 HH12 H 0 0 N N N N N N 7.646 12.426 23.255 -6.024 -0.233 -0.071 HH12 ZZU 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 ZZU O C DOUB N N 1 ZZU C OXT SING N N 2 ZZU C CA SING N N 3 ZZU CA N SING N N 4 ZZU CA CB SING N N 5 ZZU CB OB SING N N 6 ZZU CB CG SING N N 7 ZZU CG CD SING N N 8 ZZU CD NE SING N N 9 ZZU NE CZ SING N N 10 ZZU CZ NH2 DOUB N N 11 ZZU CZ NH1 SING N N 12 ZZU OXT HXT SING N N 13 ZZU CA HA SING N N 14 ZZU N H2 SING N N 15 ZZU N H SING N N 16 ZZU CB HB SING N N 17 ZZU OB HC SING N N 18 ZZU CG HG1C SING N N 19 ZZU CG HG2C SING N N 20 ZZU CD HD1C SING N N 21 ZZU CD HD2C SING N N 22 ZZU NE HE SING N N 23 ZZU NH2 HH2 SING N N 24 ZZU NH1 HH11 SING N N 25 ZZU NH1 HH12 SING N N 26 # 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 ZZU SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)CCNC(=[N@H])N" ZZU SMILES_CANONICAL CACTVS 3.352 "N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O" ZZU SMILES CACTVS 3.352 "N[CH]([CH](O)CCNC(N)=N)C(O)=O" ZZU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CNC(=N)N)[C@@H]([C@@H](C(=O)O)N)O" ZZU SMILES "OpenEye OEToolkits" 1.6.1 "C(CNC(=N)N)C(C(C(=O)O)N)O" ZZU InChI InChI 1.03 "InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4-/m0/s1" ZZU InChIKey InChI 1.03 VIDUVSPOWYVZIC-IMJSIDKUSA-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 ZZU "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S)-2-amino-5-carbamimidamido-3-hydroxypentanoic acid (non-preferred name)" ZZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3S)-2-amino-5-carbamimidamido-3-hydroxy-pentanoic 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 ZZU "Create component" 2009-03-02 EBI ZZU "Modify descriptor" 2011-06-04 RCSB ZZU "Modify name" 2013-05-02 EBI ZZU "Modify backbone" 2023-11-03 PDBE #