data_AA4 # _chem_comp.id AA4 _chem_comp.name "2-AMINO-5-HYDROXYPENTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-09 _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 DHN _chem_comp.formula_weight 133.146 _chem_comp.one_letter_code A _chem_comp.three_letter_code AA4 _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 1QR3 _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 AA4 N N N 0 1 N N N Y Y N -8.297 21.805 36.085 1.751 0.344 0.737 N AA4 1 AA4 CA CA C 0 1 N N S Y N N -7.323 21.678 35.002 0.294 0.516 0.821 CA AA4 2 AA4 C C C 0 1 N N N Y N Y -7.966 21.066 33.697 -0.200 -0.029 2.136 C AA4 3 AA4 O O O 0 1 N N N Y N Y -9.165 21.229 33.420 0.381 -0.945 2.668 O AA4 4 AA4 CB CB C 0 1 N N N N N N -6.099 20.893 35.510 -0.374 -0.239 -0.328 CB AA4 5 AA4 CG CG C 0 1 N N N N N N -5.157 20.738 34.324 0.127 0.313 -1.663 CG AA4 6 AA4 CD CD C 0 1 N N N N N N -5.773 19.884 33.230 -0.542 -0.441 -2.812 CD AA4 7 AA4 OE OE O 0 1 N N N N N N -6.113 18.608 33.741 -0.073 0.074 -4.059 OE AA4 8 AA4 OXT OXT O 0 1 N Y N Y N Y -7.120 20.358 32.847 -1.286 0.503 2.717 OXT AA4 9 AA4 H H H 0 1 N N N Y Y N -7.881 22.200 36.928 2.023 0.625 -0.193 H AA4 10 AA4 H2 HN H 0 1 N Y N Y Y N -8.752 20.913 36.279 1.931 -0.645 0.805 H2 AA4 11 AA4 HA HA H 0 1 N N N Y N N -6.974 22.692 34.697 0.049 1.575 0.751 HA AA4 12 AA4 HB2 HB1 H 0 1 N N N N N N -5.614 21.359 36.399 -0.129 -1.299 -0.258 HB2 AA4 13 AA4 HB3 HB2 H 0 1 N N N N N N -6.366 19.922 35.989 -1.455 -0.112 -0.265 HB3 AA4 14 AA4 HG2 HG1 H 0 1 N N N N N N -4.829 21.728 33.931 -0.118 1.373 -1.732 HG2 AA4 15 AA4 HG3 HG2 H 0 1 N N N N N N -4.164 20.340 34.641 1.208 0.186 -1.725 HG3 AA4 16 AA4 HD2 HD1 H 0 1 N N N N N N -6.644 20.386 32.749 -0.296 -1.501 -2.742 HD2 AA4 17 AA4 HD3 HD2 H 0 1 N N N N N N -5.111 19.812 32.335 -1.623 -0.314 -2.750 HD3 AA4 18 AA4 HE HOE H 0 1 N N N N N N -6.498 18.073 33.056 -0.518 -0.427 -4.755 HE AA4 19 AA4 HXT HXT H 0 1 N Y N Y N Y -7.507 19.989 32.061 -1.604 0.153 3.561 HXT AA4 20 # 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 AA4 N CA SING N N 1 AA4 N H SING N N 2 AA4 N H2 SING N N 3 AA4 CA C SING N N 4 AA4 CA CB SING N N 5 AA4 CA HA SING N N 6 AA4 C O DOUB N N 7 AA4 C OXT SING N N 8 AA4 CB CG SING N N 9 AA4 CB HB2 SING N N 10 AA4 CB HB3 SING N N 11 AA4 CG CD SING N N 12 AA4 CG HG2 SING N N 13 AA4 CG HG3 SING N N 14 AA4 CD OE SING N N 15 AA4 CD HD2 SING N N 16 AA4 CD HD3 SING N N 17 AA4 OE HE SING N N 18 AA4 OXT HXT SING N N 19 # 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 AA4 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCO" AA4 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCO)C(O)=O" AA4 SMILES CACTVS 3.341 "N[CH](CCCO)C(O)=O" AA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CO" AA4 SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CO" AA4 InChI InChI 1.03 "InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" AA4 InChIKey InChI 1.03 CZWARROQQFCFJB-BYPYZUCNSA-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 AA4 "SYSTEMATIC NAME" ACDLabs 10.04 5-hydroxy-L-norvaline AA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-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 AA4 "Create component" 1999-08-09 EBI AA4 "Modify descriptor" 2011-06-04 RCSB AA4 "Modify backbone" 2023-11-03 PDBE #