data_AHO # _chem_comp.id AHO _chem_comp.name N-ACETYL-N-HYDROXY-L-ORNITHINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms "5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-13 _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 190.197 _chem_comp.one_letter_code A _chem_comp.three_letter_code AHO _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 1BY5 _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 AHO C C1 C 0 1 N N N Y N Y 117.196 46.368 17.005 -0.046 0.042 -3.648 C1 AHO 1 AHO CA C2 C 0 1 N N S Y N N 117.099 46.148 18.490 0.003 -0.605 -2.288 C2 AHO 2 AHO C3 C3 C 0 1 N N N N N N 116.895 44.678 18.861 -0.346 0.429 -1.217 C3 AHO 3 AHO C4 C4 C 0 1 N N N N N N 117.464 44.367 20.250 -0.296 -0.228 0.163 C4 AHO 4 AHO C5 C5 C 0 1 N N N N N N 116.962 43.012 20.813 -0.646 0.806 1.234 C5 AHO 5 AHO C6 C6 C 0 1 N N N N N N 114.715 41.824 20.725 0.552 0.171 3.258 C6 AHO 6 AHO C7 C7 C 0 1 N N N N N N 115.231 40.489 20.421 0.602 -0.476 4.618 C7 AHO 7 AHO N N1 N 0 1 N N N Y Y N 116.037 46.938 19.145 1.354 -1.126 -2.043 N1 AHO 8 AHO N2 N2 N 0 1 N N N N N N 115.504 42.893 20.890 -0.597 0.177 2.556 N2 AHO 9 AHO O O1 O 0 1 N N N Y N Y 117.713 45.533 16.288 0.944 0.556 -4.108 O1 AHO 10 AHO O2 O2 O 0 1 N N N N N N 114.875 44.120 21.197 -1.759 -0.425 3.096 O2 AHO 11 AHO O3 O3 O 0 1 N N N N N N 113.473 42.011 20.848 1.548 0.687 2.795 O3 AHO 12 AHO OXT OXT O 0 1 N Y N Y N Y 116.711 47.492 16.528 -1.192 0.047 -4.347 OXT AHO 13 AHO HA HC21 H 0 0 N N N Y N N 118.087 46.499 18.867 -0.714 -1.425 -2.249 HC21 AHO 14 AHO HC31 HC31 H 0 0 N N N N N N 115.822 44.382 18.783 -1.349 0.815 -1.399 HC31 AHO 15 AHO HC32 HC32 H 0 0 N N N N N N 117.317 43.998 18.084 0.370 1.248 -1.255 HC32 AHO 16 AHO HC41 HC41 H 0 0 N N N N N N 118.578 44.409 20.244 0.706 -0.614 0.345 HC41 AHO 17 AHO HC42 HC42 H 0 0 N N N N N N 117.255 45.198 20.963 -1.013 -1.047 0.202 HC42 AHO 18 AHO HC51 HC51 H 0 0 N N N N N N 117.391 42.164 20.228 -1.648 1.193 1.052 HC51 AHO 19 AHO HC52 HC52 H 0 0 N N N N N N 117.422 42.809 21.808 0.071 1.626 1.195 HC52 AHO 20 AHO HC71 HC71 H 0 0 N N N N N N 114.573 39.598 20.283 1.608 -0.382 5.028 HC71 AHO 21 AHO HC72 HC72 H 0 0 N N N N N N 115.866 40.577 19.509 -0.108 0.016 5.281 HC72 AHO 22 AHO HC73 HC73 H 0 0 N N N N N N 115.977 40.233 21.208 0.344 -1.531 4.527 HC73 AHO 23 AHO H HN11 H 0 0 N N N Y Y N 115.971 46.788 20.151 1.981 -0.337 -2.088 HN11 AHO 24 AHO H2 HN12 H 0 0 N Y N Y Y N 115.136 46.767 18.697 1.370 -1.455 -1.089 HN12 AHO 25 AHO HO21 HO21 H 0 0 N N N N N N 113.929 44.042 21.246 -1.514 -0.776 3.963 HO21 AHO 26 AHO HXT HXT H 0 1 N Y N Y N Y 116.772 47.630 15.590 -1.224 0.463 -5.219 HXT AHO 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 AHO C CA SING N N 1 AHO C O DOUB N N 2 AHO C OXT SING N N 3 AHO CA C3 SING N N 4 AHO CA N SING N N 5 AHO CA HA SING N N 6 AHO C3 C4 SING N N 7 AHO C3 HC31 SING N N 8 AHO C3 HC32 SING N N 9 AHO C4 C5 SING N N 10 AHO C4 HC41 SING N N 11 AHO C4 HC42 SING N N 12 AHO C5 N2 SING N N 13 AHO C5 HC51 SING N N 14 AHO C5 HC52 SING N N 15 AHO C6 C7 SING N N 16 AHO C6 N2 SING N N 17 AHO C6 O3 DOUB N N 18 AHO C7 HC71 SING N N 19 AHO C7 HC72 SING N N 20 AHO C7 HC73 SING N N 21 AHO N H SING N N 22 AHO N H2 SING N N 23 AHO N2 O2 SING N N 24 AHO O2 HO21 SING N N 25 AHO OXT HXT 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 AHO SMILES ACDLabs 10.04 "O=C(N(O)CCCC(N)C(=O)O)C" AHO SMILES_CANONICAL CACTVS 3.341 "CC(=O)N(O)CCC[C@H](N)C(O)=O" AHO SMILES CACTVS 3.341 "CC(=O)N(O)CCC[CH](N)C(O)=O" AHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N(CCC[C@@H](C(=O)O)N)O" AHO SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N(CCCC(C(=O)O)N)O" AHO InChI InChI 1.03 "InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1" AHO InChIKey InChI 1.03 LUZHSHCYVQASCO-LURJTMIESA-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 AHO "SYSTEMATIC NAME" ACDLabs 10.04 N~5~-acetyl-N~5~-hydroxy-L-ornithine AHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-(ethanoyl-hydroxy-amino)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 AHO "Create component" 1999-08-13 RCSB AHO "Modify descriptor" 2011-06-04 RCSB AHO "Modify synonyms" 2021-03-01 PDBE AHO "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AHO _pdbx_chem_comp_synonyms.name "5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #