data_DNG # _chem_comp.id DNG _chem_comp.name N-FORMYL-D-NORLEUCINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-27 _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 159.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNG _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 1S4A _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 DNG C C C 0 1 N N N Y N Y 35.208 8.871 4.381 1.619 1.074 -0.027 C DNG 1 DNG N N N 0 1 N N N Y Y N 36.339 8.087 6.380 0.672 -1.072 -0.649 N DNG 2 DNG O O O 0 1 N N N Y N Y 35.423 9.289 3.243 2.502 0.798 -0.804 O DNG 3 DNG C1 C1 C 0 1 N N N N N N 36.004 7.361 7.442 1.446 -2.088 -0.218 C1 DNG 4 DNG O1 O1 O 0 1 N N N N N N 35.460 6.262 7.373 1.983 -2.023 0.868 O1 DNG 5 DNG CA CA C 0 1 N N R Y N N 36.051 7.749 4.995 0.481 0.111 0.194 CA DNG 6 DNG CB CB C 0 1 N N N N N N 37.363 7.531 4.228 -0.840 0.790 -0.173 CB DNG 7 DNG CD CD C 0 1 N N N N N N 39.365 5.978 3.960 -3.325 0.537 -0.198 CD DNG 8 DNG CE CE C 0 1 N N N N N N 40.355 7.118 3.709 -4.490 -0.395 0.143 CE DNG 9 DNG CG CG C 0 1 N N N N N N 38.197 6.407 4.858 -2.004 -0.142 0.168 CG DNG 10 DNG OXT OXT O 0 1 N Y N Y N Y 34.229 9.368 5.137 1.655 2.236 0.644 OXT DNG 11 DNG H H H 0 1 N N N Y Y N 36.832 8.940 6.548 0.243 -1.124 -1.517 H DNG 12 DNG HC1 H1 H 0 1 N N N N N N 36.223 7.760 8.421 1.587 -2.961 -0.839 H1 DNG 13 DNG HA HA H 0 1 N N N Y N N 35.469 6.817 4.959 0.457 -0.189 1.241 HA DNG 14 DNG HB HB H 0 1 N N N N N N 37.129 7.263 3.187 -0.940 1.718 0.391 HB DNG 15 DNG HBA HBA H 0 1 N N N N N N 37.947 8.463 4.245 -0.851 1.010 -1.240 HBA DNG 16 DNG HD HD H 0 1 N N N N N N 39.898 5.147 4.446 -3.337 0.757 -1.266 HD DNG 17 DNG HDA HDA H 0 1 N N N N N N 38.962 5.640 2.994 -3.426 1.465 0.365 HDA DNG 18 DNG HE HE H 0 1 N N N N N N 40.771 7.460 4.668 -4.478 -0.615 1.210 HE DNG 19 DNG HEA HEA H 0 1 N N N N N N 39.835 7.953 3.216 -5.431 0.089 -0.118 HEA DNG 20 DNG HEB HEB H 0 1 N N N N N N 41.170 6.761 3.063 -4.389 -1.323 -0.421 HEB DNG 21 DNG HG HG H 0 1 N N N N N N 37.546 5.538 5.032 -1.904 -1.070 -0.395 HG DNG 22 DNG HGA HGA H 0 1 N N N N N N 38.600 6.761 5.818 -1.993 -0.362 1.236 HGA DNG 23 DNG HXT HXT H 0 1 N Y N Y N Y 33.773 10.050 4.658 2.404 2.821 0.469 HOXT DNG 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 DNG O C DOUB N N 1 DNG C CA SING N N 2 DNG C OXT SING N N 3 DNG CA N SING N N 4 DNG N H SING N N 5 DNG N C1 SING N N 6 DNG O1 C1 DOUB N N 7 DNG C1 HC1 SING N N 8 DNG CB CA SING N N 9 DNG HA CA SING N N 10 DNG HB CB SING N N 11 DNG HBA CB SING N N 12 DNG CB CG SING N N 13 DNG HDA CD SING N N 14 DNG CE CD SING N N 15 DNG CD HD SING N N 16 DNG CD CG SING N N 17 DNG HEB CE SING N N 18 DNG HEA CE SING N N 19 DNG CE HE SING N N 20 DNG CG HGA SING N N 21 DNG CG HG SING N N 22 DNG 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 DNG SMILES ACDLabs 12.01 "O=CNC(C(=O)O)CCCC" DNG InChI InChI 1.03 "InChI=1S/C7H13NO3/c1-2-3-4-6(7(10)11)8-5-9/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1" DNG InChIKey InChI 1.03 IRIJLKLYPXLQSQ-ZCFIWIBFSA-N DNG SMILES_CANONICAL CACTVS 3.370 "CCCC[C@@H](NC=O)C(O)=O" DNG SMILES CACTVS 3.370 "CCCC[CH](NC=O)C(O)=O" DNG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H](C(=O)O)NC=O" DNG SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(C(=O)O)NC=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 DNG "SYSTEMATIC NAME" ACDLabs 12.01 N-formyl-D-norleucine DNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-formamidohexanoic 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 DNG "Create component" 2004-01-27 RCSB DNG "Modify descriptor" 2011-06-04 RCSB DNG "Modify component atom id" 2012-09-10 RCSB DNG "Modify backbone" 2023-11-03 PDBE #