data_NLY # _chem_comp.id NLY _chem_comp.name "N-(4-aminobutyl)glycine" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 146.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4HGC _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NLY N N N 0 1 N N N Y Y N 16.664 -3.676 12.292 -0.876 0.162 -0.009 N NLY 1 NLY CB CB C 0 1 N N N N N N 16.081 -3.815 10.960 0.384 -0.594 -0.011 CB NLY 2 NLY CG CG C 0 1 N N N N N N 17.291 -3.848 10.019 1.564 0.381 -0.015 CG NLY 3 NLY CD CD C 0 1 N N N N N N 17.065 -3.336 8.694 2.876 -0.406 -0.017 CD NLY 4 NLY CE CE C 0 1 N N N N N N 18.340 -3.495 7.857 4.055 0.569 -0.020 CE NLY 5 NLY NZ NZ N 0 1 N N N N N N 18.056 -3.078 6.511 5.315 -0.186 -0.023 NZ NLY 6 NLY CA CA C 0 1 N N N Y N N 16.983 -2.337 12.746 -2.032 -0.743 -0.006 CA NLY 7 NLY C C2 C 0 1 N N N Y N Y 16.032 -1.812 13.795 -3.303 0.066 -0.003 C2 NLY 8 NLY O O O 0 1 N N N Y N Y 15.462 -0.720 13.642 -3.251 1.273 -0.004 O NLY 9 NLY H H1 H 0 1 N Y N Y Y N 16.016 -4.067 12.945 -0.913 0.800 0.772 H1 NLY 10 NLY H3 H3 H 0 1 N N N N N N 15.430 -2.959 10.728 0.434 -1.220 0.879 H3 NLY 11 NLY H4 H4 H 0 1 N N N N N N 15.502 -4.747 10.883 0.430 -1.222 -0.901 H4 NLY 12 NLY H5 H5 H 0 1 N N N N N N 17.618 -4.894 9.926 1.514 1.008 -0.905 H5 NLY 13 NLY H6 H6 H 0 1 N N N N N N 18.093 -3.252 10.479 1.518 1.010 0.875 H6 NLY 14 NLY H7 H7 H 0 1 N N N N N N 16.797 -2.271 8.754 2.925 -1.033 0.873 H7 NLY 15 NLY H8 H8 H 0 1 N N N N N N 16.244 -3.895 8.221 2.921 -1.034 -0.906 H8 NLY 16 NLY H9 H9 H 0 1 N N N N N N 18.657 -4.548 7.860 4.006 1.196 -0.911 H9 NLY 17 NLY H10 H10 H 0 1 N N N N N N 19.141 -2.870 8.278 4.010 1.197 0.869 H10 NLY 18 NLY H11 H11 H 0 1 N N N N N N 18.879 -3.176 5.951 6.109 0.435 -0.025 H11 NLY 19 NLY H12 H12 H 0 1 N N N N N N 17.326 -3.647 6.133 5.356 -0.823 0.759 H12 NLY 20 NLY HA2 H14 H 0 1 N N N Y N N 17.998 -2.346 13.170 -2.004 -1.372 -0.895 H14 NLY 21 NLY HA3 H15 H 0 1 N N N Y N N 16.954 -1.660 11.880 -2.000 -1.371 0.885 H15 NLY 22 NLY OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.494 -0.554 -0.000 OXT NLY 23 NLY HXT H2 H 0 1 N Y N Y N Y ? ? ? -5.281 0.007 0.001 H2 NLY 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 NLY NZ CE SING N N 1 NLY CE CD SING N N 2 NLY CD CG SING N N 3 NLY CG CB SING N N 4 NLY CB N SING N N 5 NLY N CA SING N N 6 NLY CA C SING N N 7 NLY O C DOUB N N 8 NLY N H SING N N 9 NLY CB H3 SING N N 10 NLY CB H4 SING N N 11 NLY CG H5 SING N N 12 NLY CG H6 SING N N 13 NLY CD H7 SING N N 14 NLY CD H8 SING N N 15 NLY CE H9 SING N N 16 NLY CE H10 SING N N 17 NLY NZ H11 SING N N 18 NLY NZ H12 SING N N 19 NLY CA HA2 SING N N 20 NLY CA HA3 SING N N 21 NLY C OXT SING N N 22 NLY OXT HXT 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 NLY SMILES ACDLabs 12.01 "O=C(O)CNCCCCN" NLY InChI InChI 1.03 "InChI=1S/C6H14N2O2/c7-3-1-2-4-8-5-6(9)10/h8H,1-5,7H2,(H,9,10)" NLY InChIKey InChI 1.03 OGAULEBSQQMUKP-UHFFFAOYSA-N NLY SMILES_CANONICAL CACTVS 3.370 "NCCCCNCC(O)=O" NLY SMILES CACTVS 3.370 "NCCCCNCC(O)=O" NLY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCNCC(=O)O)CN" NLY SMILES "OpenEye OEToolkits" 1.7.6 "C(CCNCC(=O)O)CN" # 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 NLY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-aminobutyl)glycine" NLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-azanylbutylamino)ethanoic 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 NLY "Create component" 2012-10-18 RCSB NLY "Initial release" 2013-10-09 RCSB NLY "Modify backbone" 2023-11-03 PDBE #