data_HLE # _chem_comp.id HLE _chem_comp.name "3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O4" _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 189.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLE _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 1KBC _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 HLE N N N 0 1 N N N 0.047 44.159 97.224 0.876 0.753 -2.325 N HLE 1 HLE OH OH O 0 1 N N N -0.467 45.035 96.271 1.435 0.440 -3.588 OH HLE 2 HLE CA CA C 0 1 N N R -1.289 41.777 99.336 -0.047 0.084 0.448 CA HLE 3 HLE CB CB C 0 1 N N N -1.275 40.973 98.021 -0.651 0.422 1.813 CB HLE 4 HLE CG CG C 0 1 N N N -2.320 39.868 97.869 0.311 -0.012 2.919 CG HLE 5 HLE CD1 CD1 C 0 1 N N N -3.691 40.480 97.767 1.587 0.828 2.843 CD1 HLE 6 HLE CD2 CD2 C 0 1 N N N -2.023 39.023 96.614 -0.352 0.190 4.282 CD2 HLE 7 HLE C C C 0 1 N N N -0.935 40.884 100.503 0.062 -1.412 0.305 C HLE 8 HLE O O O 0 1 N N N 0.162 40.329 100.575 1.127 -1.916 0.041 O HLE 9 HLE C1 C1 C 0 1 N N S -0.232 42.931 99.291 -0.947 0.637 -0.658 C1 HLE 10 HLE O3 O3 O 0 1 N N N -0.165 43.631 100.555 -2.246 0.051 -0.554 O3 HLE 11 HLE C2 C2 C 0 1 N N N -0.709 43.936 98.280 -0.352 0.303 -2.002 C2 HLE 12 HLE O2 O2 O 0 1 N N N -1.782 44.494 98.433 -0.978 -0.369 -2.793 O2 HLE 13 HLE HN HN H 0 1 N N N 0.951 43.693 97.150 1.378 1.291 -1.693 HN HLE 14 HLE HO HO H 0 1 N N N 0.078 45.195 95.509 2.309 0.853 -3.617 HO HLE 15 HLE HA HA H 0 1 N N N -2.314 42.196 99.458 0.943 0.530 0.369 HA HLE 16 HLE HB1 1HB H 0 1 N N N -1.347 41.673 97.156 -1.600 -0.101 1.930 HB1 HLE 17 HLE HB2 2HB H 0 1 N N N -0.257 40.546 97.857 -0.819 1.497 1.879 HB2 HLE 18 HLE HG HG H 0 1 N N N -2.280 39.203 98.763 0.561 -1.065 2.790 HG HLE 19 HLE HD11 1HD1 H 0 0 N N N -4.453 39.673 97.656 2.274 0.518 3.631 HD11 HLE 20 HLE HD12 2HD1 H 0 0 N N N -3.915 41.155 98.625 2.061 0.683 1.872 HD12 HLE 21 HLE HD13 3HD1 H 0 0 N N N -3.754 41.234 96.948 1.337 1.881 2.972 HD13 HLE 22 HLE HD21 1HD2 H 0 0 N N N -2.785 38.216 96.503 -0.522 1.254 4.449 HD21 HLE 23 HLE HD22 2HD2 H 0 0 N N N -1.945 39.652 95.696 -1.306 -0.337 4.304 HD22 HLE 24 HLE HD23 3HD2 H 0 0 N N N -0.984 38.616 96.621 0.297 -0.200 5.065 HD23 HLE 25 HLE H H H 0 1 N N N -1.535 40.611 101.387 -0.810 -2.033 0.439 H HLE 26 HLE H1 H1 H 0 1 N N N 0.764 42.493 99.048 -1.026 1.719 -0.555 H1 HLE 27 HLE HO3 HO3 H 0 1 N N N 0.476 44.331 100.527 -2.130 -0.903 -0.651 HO3 HLE 28 # 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 HLE N OH SING N N 1 HLE N C2 SING N N 2 HLE N HN SING N N 3 HLE OH HO SING N N 4 HLE CA CB SING N N 5 HLE CA C SING N N 6 HLE CA C1 SING N N 7 HLE CA HA SING N N 8 HLE CB CG SING N N 9 HLE CB HB1 SING N N 10 HLE CB HB2 SING N N 11 HLE CG CD1 SING N N 12 HLE CG CD2 SING N N 13 HLE CG HG SING N N 14 HLE CD1 HD11 SING N N 15 HLE CD1 HD12 SING N N 16 HLE CD1 HD13 SING N N 17 HLE CD2 HD21 SING N N 18 HLE CD2 HD22 SING N N 19 HLE CD2 HD23 SING N N 20 HLE C O DOUB N N 21 HLE C H SING N N 22 HLE C1 O3 SING N N 23 HLE C1 C2 SING N N 24 HLE C1 H1 SING N N 25 HLE O3 HO3 SING N N 26 HLE C2 O2 DOUB N N 27 # 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 HLE SMILES ACDLabs 10.04 "O=C(NO)C(O)C(C=O)CC(C)C" HLE SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO" HLE SMILES CACTVS 3.341 "CC(C)C[CH](C=O)[CH](O)C(=O)NO" HLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C=O)[C@@H](C(=O)NO)O" HLE SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C=O)C(C(=O)NO)O" HLE InChI InChI 1.03 "InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1" HLE InChIKey InChI 1.03 YVDHZNIQWHUORH-BQBZGAKWSA-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 HLE "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide" HLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-N,2-dihydroxy-3-methanoyl-5-methyl-hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLE "Create component" 1999-07-08 RCSB HLE "Modify descriptor" 2011-06-04 RCSB #