data_NLW # _chem_comp.id NLW _chem_comp.name L-leucinamide _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2021-08-21 _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 130.188 _chem_comp.one_letter_code L _chem_comp.three_letter_code NLW _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 5EXC _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 NLW CD2 C1 C 0 1 N N N 2.067 -6.769 -4.970 3.027 -0.064 1.098 CD2 NLW 1 NLW CG C2 C 0 1 N N N 2.744 -5.409 -4.992 1.965 0.197 0.028 CG NLW 2 NLW CD1 C3 C 0 1 N N N 4.083 -5.512 -5.704 2.266 -0.653 -1.208 CD1 NLW 3 NLW CB C4 C 0 1 N N N 2.935 -4.920 -3.570 0.586 -0.173 0.578 CB NLW 4 NLW CA C5 C 0 1 N N S 1.637 -4.897 -2.746 -0.490 0.217 -0.438 CA NLW 5 NLW N N1 N 0 1 N N N 0.886 -3.695 -3.108 -0.493 1.675 -0.613 N NLW 6 NLW C C6 C 0 1 N N N 2.003 -4.922 -1.271 -1.839 -0.232 0.061 C NLW 7 NLW O O1 O 0 1 N N N 1.882 -5.984 -0.618 -2.584 0.563 0.592 O NLW 8 NLW NH2 N2 N 0 1 N N N 2.882 -4.019 -0.864 -2.217 -1.518 -0.083 NH2 NLW 9 NLW H1 H1 H 0 1 N N N 1.099 -6.689 -4.454 2.863 0.605 1.943 H1 NLW 10 NLW H2 H2 H 0 1 N N N 1.905 -7.114 -6.002 2.958 -1.098 1.434 H2 NLW 11 NLW H3 H3 H 0 1 N N N 2.707 -7.489 -4.439 4.017 0.117 0.679 H3 NLW 12 NLW H4 H4 H 0 1 N N N 2.103 -4.698 -5.534 1.976 1.252 -0.245 H4 NLW 13 NLW H5 H5 H 0 1 N N N 4.569 -4.525 -5.717 2.255 -1.708 -0.934 H5 NLW 14 NLW H6 H6 H 0 1 N N N 4.726 -6.230 -5.174 1.510 -0.467 -1.970 H6 NLW 15 NLW H7 H7 H 0 1 N N N 3.924 -5.856 -6.737 3.249 -0.389 -1.599 H7 NLW 16 NLW H8 H8 H 0 1 N N N 3.654 -5.584 -3.068 0.543 -1.247 0.758 H8 NLW 17 NLW H9 H9 H 0 1 N N N 3.342 -3.899 -3.605 0.412 0.360 1.513 H9 NLW 18 NLW H10 H10 H 0 1 N N N 1.047 -5.794 -2.986 -0.278 -0.263 -1.394 H10 NLW 19 NLW H11 H11 H 0 1 N N N 0.036 -3.661 -2.582 -1.150 1.953 -1.327 H11 NLW 20 NLW H12 H12 H 0 1 N Y N 1.436 -2.885 -2.905 -0.687 2.144 0.259 H12 NLW 21 NLW H14 H14 H 0 1 N N N 3.435 -4.191 -0.049 -1.620 -2.154 -0.507 H14 NLW 22 NLW H15 H15 H 0 1 N N N 2.993 -3.165 -1.372 -3.085 -1.807 0.239 H15 NLW 23 # # 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 NLW CD1 CG SING N N 1 NLW CG CD2 SING N N 2 NLW CG CB SING N N 3 NLW CB CA SING N N 4 NLW N CA SING N N 5 NLW CA C SING N N 6 NLW C NH2 SING N N 7 NLW C O DOUB N N 8 NLW CD2 H1 SING N N 9 NLW CD2 H2 SING N N 10 NLW CD2 H3 SING N N 11 NLW CG H4 SING N N 12 NLW CD1 H5 SING N N 13 NLW CD1 H6 SING N N 14 NLW CD1 H7 SING N N 15 NLW CB H8 SING N N 16 NLW CB H9 SING N N 17 NLW CA H10 SING N N 18 NLW N H11 SING N N 19 NLW N H12 SING N N 20 NLW NH2 H14 SING N N 21 NLW NH2 H15 SING N N 22 # # 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 NLW SMILES ACDLabs 12.01 "CC(CC(C(N)=O)N)C" NLW InChI InChI 1.03 "InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1" NLW InChIKey InChI 1.03 FORGMRSGVSYZQR-YFKPBYRVSA-N NLW SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N)C(N)=O" NLW SMILES CACTVS 3.385 "CC(C)C[CH](N)C(N)=O" NLW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)C[C@@H](C(=O)N)N" NLW SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)CC(C(=O)N)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 NLW "SYSTEMATIC NAME" ACDLabs 12.01 L-leucinamide NLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-4-methyl-pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NLW "Create component" 2016-03-22 EBI NLW "Initial release" 2016-08-03 RCSB NLW "Other modification" 2016-08-14 EBI NLW "Modify leaving atom flag" 2021-08-21 PDBE ##