data_CAB # _chem_comp.id CAB _chem_comp.name 4,4-dihydroxy-5-oxo-L-norvaline _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 163.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CAB _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 1DJO _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.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 CAB C1 C1 C 0 1 N N N 38.176 91.676 90.113 -2.489 0.853 0.528 C1 CAB 1 CAB O1 O1 O 0 1 N N N 37.362 92.127 90.900 -3.390 0.233 1.038 O1 CAB 2 CAB C2 C2 C 0 1 N N N 37.746 90.984 88.852 -1.404 0.126 -0.223 C2 CAB 3 CAB C3 C3 C 0 1 N N N 36.764 91.828 88.066 -0.051 0.411 0.431 C3 CAB 4 CAB CA CA C 0 1 N N S 36.641 91.414 86.620 1.066 -0.202 -0.417 CA CAB 5 CAB N N N 0 1 N N N 37.354 92.063 85.508 0.942 -1.666 -0.405 N CAB 6 CAB O O O 0 1 N N N 34.522 90.501 85.902 3.018 -0.580 0.847 O CAB 7 CAB C C C 0 1 N N N 35.158 91.550 86.417 2.404 0.194 0.152 C CAB 8 CAB OXT OXT O 0 1 N Y N 34.568 92.584 86.683 2.913 1.407 -0.113 OXT CAB 9 CAB H1 H1 H 0 1 N N N 39.230 91.776 90.327 -2.463 1.930 0.606 H1 CAB 10 CAB O4 O4 O 0 1 N Y N 37.124 89.742 89.192 -1.662 -1.280 -0.191 O4 CAB 11 CAB O5 O5 O 0 1 N Y N 38.903 90.767 88.041 -1.380 0.574 -1.580 O5 CAB 12 CAB H3 H3 H 0 1 N N N 35.774 91.731 88.536 0.098 1.488 0.504 H3 CAB 13 CAB H3A H3A H 0 1 N N N 37.108 92.872 88.096 -0.031 -0.027 1.429 H3A CAB 14 CAB H4 H4 H 0 1 N N N 37.149 90.442 86.538 0.984 0.161 -1.441 H4 CAB 15 CAB H H H 0 1 N N N 37.111 91.614 84.648 0.889 -2.016 0.540 H CAB 16 CAB H2 H2 H 0 1 N Y N 37.095 93.028 85.464 0.147 -1.966 -0.948 H2 CAB 17 CAB HXT HXT H 0 1 N Y N 33.648 92.489 86.465 3.775 1.616 0.274 HXT CAB 18 CAB H8 H8 H 0 1 N Y N 36.784 89.790 90.078 -1.692 -1.653 0.701 H8 CAB 19 CAB H9 H9 H 0 1 N Y N 38.649 90.329 87.237 -1.210 1.521 -1.678 H9 CAB 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 CAB C1 O1 DOUB N N 1 CAB C1 H1 SING N N 2 CAB C2 C1 SING N N 3 CAB C2 O4 SING N N 4 CAB C2 O5 SING N N 5 CAB C3 C2 SING N N 6 CAB C3 H3 SING N N 7 CAB C3 H3A SING N N 8 CAB CA C3 SING N N 9 CAB CA H4 SING N N 10 CAB N CA SING N N 11 CAB N H SING N N 12 CAB N H2 SING N N 13 CAB O C DOUB N N 14 CAB C CA SING N N 15 CAB C OXT SING N N 16 CAB OXT HXT SING N N 17 CAB O4 H8 SING N N 18 CAB O5 H9 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 CAB SMILES ACDLabs 12.01 "O=CC(O)(O)CC(C(=O)O)N" CAB SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)(O)C=O)C(O)=O" CAB SMILES CACTVS 3.370 "N[CH](CC(O)(O)C=O)C(O)=O" CAB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)C(C=O)(O)O" CAB SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(C=O)(O)O" CAB InChI InChI 1.03 "InChI=1S/C5H9NO5/c6-3(4(8)9)1-5(10,11)2-7/h2-3,10-11H,1,6H2,(H,8,9)/t3-/m0/s1" CAB InChIKey InChI 1.03 NKTBKFGHLWDKLW-VKHMYHEASA-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 CAB "SYSTEMATIC NAME" ACDLabs 12.01 4,4-dihydroxy-5-oxo-L-norvaline CAB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-4,4-dihydroxy-5-oxo-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 CAB "Create component" 1999-07-08 RCSB CAB "Modify descriptor" 2011-06-04 RCSB #