data_DNM # _chem_comp.id DNM _chem_comp.name N-methyl-D-norleucine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-17 _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 145.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNM _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 1S1O _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 DNM C C C 0 1 N N N Y N Y 33.957 18.720 -1.612 1.891 -0.680 -0.001 C DNM 1 DNM N N N 0 1 N N N Y Y N 35.839 18.371 0.037 0.732 1.420 0.387 N DNM 2 DNM O O O 0 1 N N N Y N Y 34.162 19.922 -1.771 2.757 -0.217 0.701 O DNM 3 DNM C1 C1 C 0 1 N N N N N N 36.480 19.664 -0.217 1.474 2.393 -0.426 C1 DNM 4 DNM CA CA C 0 1 N N R Y N N 35.050 17.784 -1.063 0.648 0.120 -0.294 CA DNM 5 DNM CB CB C 0 1 N N N N N N 35.967 17.286 -2.193 -0.580 -0.641 0.211 CB DNM 6 DNM CD CD C 0 1 N N N N N N 37.785 15.611 -2.814 -3.076 -0.650 0.308 CD DNM 7 DNM CE CE C 0 1 N N N N N N 38.605 16.599 -3.650 -4.345 0.102 -0.098 CE DNM 8 DNM CG CG C 0 1 N N N N N N 37.025 16.300 -1.675 -1.849 0.111 -0.196 CG DNM 9 DNM OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.037 -1.907 -0.526 OXT DNM 10 DNM HA HA H 0 1 N N N Y N N 34.534 16.899 -0.662 0.562 0.278 -1.369 HA DNM 11 DNM HB HB H 0 1 N N N N N N 35.353 16.782 -2.954 -0.593 -1.639 -0.227 HB DNM 12 DNM HBA HBA H 0 1 N N N N N N 36.476 18.150 -2.645 -0.537 -0.721 1.297 HBA DNM 13 DNM H1 H1 H 0 1 N N N N N N 37.031 19.983 0.680 1.521 3.346 0.101 H1 DNM 14 DNM H1A H1A H 0 1 N N N N N N 35.712 20.413 -0.460 2.484 2.024 -0.601 H1A DNM 15 DNM H1B H1B H 0 1 N N N N N N 37.178 19.567 -1.061 0.967 2.530 -1.381 H1B DNM 16 DNM HD HD H 0 1 N N N N N N 38.466 14.863 -2.382 -3.033 -0.730 1.394 HD DNM 17 DNM HDA HDA H 0 1 N N N N N N 37.059 15.110 -3.471 -3.090 -1.648 -0.130 HDA DNM 18 DNM HE HE H 0 1 N N N N N N 39.341 17.102 -3.006 -5.220 -0.440 0.261 HE DNM 19 DNM HEA HEA H 0 1 N N N N N N 39.129 16.056 -4.451 -4.332 1.100 0.339 HEA DNM 20 DNM HEB HEB H 0 1 N N N N N N 37.934 17.349 -4.094 -4.388 0.182 -1.184 HEB DNM 21 DNM HG HG H 0 1 N N N N N N 36.525 15.531 -1.068 -1.835 1.110 0.242 HG DNM 22 DNM HGA HGA H 0 1 N N N N N N 37.745 16.849 -1.051 -1.891 0.191 -1.282 HGA DNM 23 DNM H HN H 0 1 N Y N Y Y N 35.226 18.487 0.819 -0.187 1.767 0.617 HN DNM 24 DNM HXT HXT H 0 1 N Y N Y N Y ? ? ? 2.851 -2.382 -0.311 HXT DNM 25 # 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 DNM OXT C SING N N 1 DNM O C DOUB N N 2 DNM C CA SING N N 3 DNM CA N SING N N 4 DNM C1 N SING N N 5 DNM N H SING N N 6 DNM OXT HXT SING N N 7 DNM H1 C1 SING N N 8 DNM C1 H1B SING N N 9 DNM C1 H1A SING N N 10 DNM CB CA SING N N 11 DNM CA HA SING N N 12 DNM HB CB SING N N 13 DNM HBA CB SING N N 14 DNM CB CG SING N N 15 DNM CE CD SING N N 16 DNM HDA CD SING N N 17 DNM CD HD SING N N 18 DNM CD CG SING N N 19 DNM HEA CE SING N N 20 DNM HEB CE SING N N 21 DNM CE HE SING N N 22 DNM CG HGA SING N N 23 DNM CG HG SING N N 24 # 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 DNM SMILES ACDLabs 12.01 "C(C(NC)CCCC)(=O)O" DNM InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1" DNM InChIKey InChI 1.03 FPDYKABXINADKS-ZCFIWIBFSA-N DNM SMILES_CANONICAL CACTVS 3.385 "CCCC[C@@H](NC)C(O)=O" DNM SMILES CACTVS 3.385 "CCCC[CH](NC)C(O)=O" DNM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H](C(=O)O)NC" DNM SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC(C(=O)O)NC" # 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 DNM "SYSTEMATIC NAME" ACDLabs 12.01 N-methyl-D-norleucine DNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(methylamino)hexanoic 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 DNM "Create component" 2003-11-17 RCSB DNM "Modify descriptor" 2011-06-04 RCSB DNM "Other modification" 2012-09-07 RCSB DNM "Modify linking type" 2017-02-28 RCSB DNM "Modify backbone" 2023-11-03 PDBE #