data_LAY # _chem_comp.id LAY _chem_comp.name N-acetyl-L-leucine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N O3" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _chem_comp.pdbx_modified_date 2019-05-06 _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 173.210 _chem_comp.one_letter_code L _chem_comp.three_letter_code LAY _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 5AFG _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.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 LAY CN CN C 0 1 N N N 6.119 24.416 -9.594 1.701 1.291 0.083 CN LAY 1 LAY O O O 0 1 N N N 5.088 25.065 -9.656 2.030 0.958 1.202 O LAY 2 LAY CH3 CH3 C 0 1 N N N 7.255 24.866 -8.706 2.434 2.404 -0.619 CH3 LAY 3 LAY N N N 0 1 N N N 6.368 23.376 -10.383 0.682 0.660 -0.535 N LAY 4 LAY CA CA C 0 1 N N S 5.525 23.066 -11.532 -0.028 -0.426 0.146 CA LAY 5 LAY C C C 0 1 N N N 4.456 22.041 -11.170 0.713 -1.721 -0.069 C LAY 6 LAY ON ON O 0 1 N N N 4.556 21.359 -10.150 1.729 -1.735 -0.723 ON LAY 7 LAY CB CB C 0 1 N N N 6.374 22.553 -12.696 -1.442 -0.547 -0.425 CB LAY 8 LAY CG CG C 0 1 N N N 6.851 23.603 -13.701 -2.221 0.737 -0.133 CG LAY 9 LAY CD1 CD1 C 0 1 N N N 7.248 24.887 -12.990 -3.583 0.676 -0.827 CD1 LAY 10 LAY CD2 CD2 C 0 1 N N N 8.007 23.067 -14.532 -2.424 0.879 1.377 CD2 LAY 11 LAY OXT OXT O 0 1 N Y N 3.533 21.608 -12.075 0.244 -2.859 0.467 OXT LAY 12 LAY HH31 HH31 H 0 0 N N N 6.973 25.797 -8.193 3.222 2.786 0.030 HH31 LAY 13 LAY HH32 HH32 H 0 0 N N N 7.468 24.086 -7.960 2.875 2.024 -1.541 HH32 LAY 14 LAY HH33 HH33 H 0 0 N N N 8.151 25.042 -9.319 1.736 3.208 -0.854 HH33 LAY 15 LAY H H H 0 1 N N N 7.154 22.791 -10.184 0.418 0.926 -1.429 H LAY 16 LAY HA HA H 0 1 N N N 5.018 23.985 -11.860 -0.083 -0.212 1.213 HA LAY 17 LAY HB1C HB1C H 0 0 N N N 7.265 22.066 -12.272 -1.388 -0.702 -1.502 HB1C LAY 18 LAY HB2C HB2C H 0 0 N N N 5.776 21.811 -13.245 -1.950 -1.393 0.039 HB2C LAY 19 LAY HXT HXT H 0 1 N Y N 3.111 20.823 -11.746 0.753 -3.664 0.302 HXT LAY 20 LAY HG HG H 0 1 N N N 6.016 23.830 -14.380 -1.661 1.594 -0.507 HG LAY 21 LAY HD11 HD11 H 0 0 N N N 7.587 25.627 -13.730 -3.440 0.625 -1.906 HD11 LAY 22 LAY HD12 HD12 H 0 0 N N N 6.381 25.286 -12.443 -4.123 -0.209 -0.490 HD12 LAY 23 LAY HD13 HD13 H 0 0 N N N 8.063 24.677 -12.282 -4.158 1.569 -0.579 HD13 LAY 24 LAY HD21 HD21 H 0 0 N N N 8.334 23.837 -15.247 -1.453 0.923 1.871 HD21 LAY 25 LAY HD22 HD22 H 0 0 N N N 8.844 22.804 -13.869 -2.979 1.794 1.584 HD22 LAY 26 LAY HD23 HD23 H 0 0 N N N 7.679 22.172 -15.082 -2.984 0.022 1.750 HD23 LAY 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 LAY CN O DOUB N N 1 LAY CN CH3 SING N N 2 LAY CN N SING N N 3 LAY N CA SING N N 4 LAY CA C SING N N 5 LAY CA CB SING N N 6 LAY C ON DOUB N N 7 LAY C OXT SING N N 8 LAY CB CG SING N N 9 LAY CG CD1 SING N N 10 LAY CG CD2 SING N N 11 LAY CH3 HH31 SING N N 12 LAY CH3 HH32 SING N N 13 LAY CH3 HH33 SING N N 14 LAY N H SING N N 15 LAY CA HA SING N N 16 LAY CB HB1C SING N N 17 LAY CB HB2C SING N N 18 LAY OXT HXT SING N N 19 LAY CG HG SING N N 20 LAY CD1 HD11 SING N N 21 LAY CD1 HD12 SING N N 22 LAY CD1 HD13 SING N N 23 LAY CD2 HD21 SING N N 24 LAY CD2 HD22 SING N N 25 LAY CD2 HD23 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 LAY SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CC(C)C)C" LAY InChI InChI 1.03 "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" LAY InChIKey InChI 1.03 WXNXCEHXYPACJF-ZETCQYMHSA-N LAY SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(C)=O)C(O)=O" LAY SMILES CACTVS 3.385 "CC(C)C[CH](NC(C)=O)C(O)=O" LAY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)O)NC(=O)C" LAY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)O)NC(=O)C" # # 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 LAY "SYSTEMATIC NAME" ACDLabs 12.01 N-acetyl-L-leucine LAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-acetamido-4-methyl-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 LAY "Create component" 2015-01-22 EBI LAY "Initial release" 2016-01-27 RCSB LAY "Modify one letter code" 2019-05-06 EBI ##