data_8WY # _chem_comp.id 8WY _chem_comp.name 5,5-dihydroxy-L-norleucine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-15 _chem_comp.pdbx_modified_date 2017-04-14 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WY _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 5V4Q _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 8WY O O1 O 0 1 N N N -26.315 -25.356 -7.983 3.270 -0.322 0.868 O 8WY 1 8WY C C1 C 0 1 N N N -25.442 -25.957 -7.311 2.628 0.265 0.030 C 8WY 2 8WY OXT O2 O 0 1 N N N -24.785 -25.463 -6.367 2.995 1.497 -0.355 OXT 8WY 3 8WY CA C2 C 0 1 N N S -25.107 -27.398 -7.739 1.418 -0.388 -0.587 CA 8WY 4 8WY N N1 N 0 1 N N N -26.366 -28.025 -8.182 1.495 -1.842 -0.393 N 8WY 5 8WY CB C3 C 0 1 N N N -24.077 -27.299 -8.893 0.151 0.150 0.081 CB 8WY 6 8WY CAG C4 C 0 1 N N N -24.000 -28.571 -9.728 -1.079 -0.419 -0.629 CAG 8WY 7 8WY CAH C5 C 0 1 N N N -23.108 -28.351 -10.967 -2.346 0.119 0.039 CAH 8WY 8 8WY OAK O3 O 0 1 N N N -21.731 -28.394 -10.568 -2.365 -0.274 1.413 OAK 8WY 9 8WY CAI C6 C 0 1 N N N -23.336 -29.509 -11.997 -2.364 1.646 -0.054 CAI 8WY 10 8WY O1 O4 O 0 1 N Y N -23.175 -27.093 -11.453 -3.496 -0.411 -0.623 O1 8WY 11 8WY H1 H1 H 0 1 N N N -25.049 -24.560 -6.236 3.780 1.874 0.067 H1 8WY 12 8WY H2 H2 H 0 1 N N N -24.670 -27.949 -6.894 1.390 -0.165 -1.654 H2 8WY 13 8WY H3 H3 H 0 1 N N N -27.004 -28.072 -7.413 1.523 -2.075 0.588 H3 8WY 14 8WY H4 H4 H 0 1 N N N -26.769 -27.480 -8.917 0.728 -2.309 -0.854 H4 8WY 15 8WY H6 H6 H 0 1 N N N -23.085 -27.101 -8.462 0.138 -0.150 1.128 H6 8WY 16 8WY H7 H7 H 0 1 N N N -24.364 -26.465 -9.550 0.139 1.237 0.014 H7 8WY 17 8WY H8 H8 H 0 1 N N N -25.012 -28.851 -10.056 -1.066 -0.119 -1.676 H8 8WY 18 8WY H9 H9 H 0 1 N N N -23.576 -29.381 -9.116 -1.067 -1.507 -0.562 H9 8WY 19 8WY H10 H10 H 0 1 N N N -21.561 -27.701 -9.941 -2.355 -1.231 1.548 H10 8WY 20 8WY H11 H11 H 0 1 N N N -24.386 -29.506 -12.326 -1.487 2.051 0.451 H11 8WY 21 8WY H12 H12 H 0 1 N N N -22.679 -29.361 -12.867 -2.350 1.946 -1.102 H12 8WY 22 8WY H13 H13 H 0 1 N N N -23.103 -30.473 -11.522 -3.266 2.030 0.421 H13 8WY 23 8WY H14 H14 H 0 1 N N N -23.023 -26.473 -10.750 -4.337 -0.112 -0.252 H14 8WY 24 # 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 8WY CAI CAH SING N N 1 8WY CAH OAK SING N N 2 8WY CAH CAG SING N N 3 8WY CAG CB SING N N 4 8WY CB CA SING N N 5 8WY N CA SING N N 6 8WY O C DOUB N N 7 8WY CA C SING N N 8 8WY C OXT SING N N 9 8WY CAH O1 SING N N 10 8WY OXT H1 SING N N 11 8WY CA H2 SING N N 12 8WY N H3 SING N N 13 8WY N H4 SING N N 14 8WY CB H6 SING N N 15 8WY CB H7 SING N N 16 8WY CAG H8 SING N N 17 8WY CAG H9 SING N N 18 8WY OAK H10 SING N N 19 8WY CAI H11 SING N N 20 8WY CAI H12 SING N N 21 8WY CAI H13 SING N N 22 8WY O1 H14 SING N N 23 # 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 8WY SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(O)(O)C" 8WY InChI InChI 1.03 "InChI=1S/C6H13NO4/c1-6(10,11)3-2-4(7)5(8)9/h4,10-11H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1" 8WY InChIKey InChI 1.03 CRZSOCVDEBRAJD-BYPYZUCNSA-N 8WY SMILES_CANONICAL CACTVS 3.385 "CC(O)(O)CC[C@H](N)C(O)=O" 8WY SMILES CACTVS 3.385 "CC(O)(O)CC[CH](N)C(O)=O" 8WY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(CC[C@@H](C(=O)O)N)(O)O" 8WY SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(C(=O)O)N)(O)O" # 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 8WY "SYSTEMATIC NAME" ACDLabs 12.01 5,5-dihydroxy-L-norleucine 8WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5,5-bis(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 8WY "Create component" 2017-03-15 RCSB 8WY "Initial release" 2017-04-19 RCSB #