data_KW4
# 
_chem_comp.id                                    KW4 
_chem_comp.name                                  5-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               DLE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-17 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                       L 
_chem_comp.three_letter_code                     KW4 
_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        7TWB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
KW4 N   N   N 0 1 N N N Y Y N 52.535 -9.191  -27.783 1.048  1.766  -0.424 N   KW4 1  
KW4 CA  CA  C 0 1 N N R N Y N 53.308 -8.851  -28.977 1.098  0.307  -0.591 CA  KW4 2  
KW4 CB  CB  C 0 1 N N N N N N 53.254 -9.939  -30.045 -0.112 -0.326 0.098  CB  KW4 3  
KW4 C   C   C 0 1 N N N N Y Y 54.766 -8.543  -28.664 2.365  -0.226 0.028  C   KW4 4  
KW4 O   O   O 0 1 N N N N Y Y 55.637 -9.003  -29.329 2.959  0.432  0.849  O   KW4 5  
KW4 C1  C1  C 0 1 N N N N N N 50.483 -11.687 -32.005 -2.720 0.027  1.504  C1  KW4 6  
KW4 CD  C2  C 0 1 N N N N N N 51.850 -11.044 -31.794 -2.603 -0.515 0.078  CD  KW4 7  
KW4 CE  C3  C 0 1 N N N N N N 52.345 -10.310 -33.039 -3.873 -0.172 -0.704 CE  KW4 8  
KW4 CG  C4  C 0 1 N N N N N N 51.842 -10.128 -30.578 -1.393 0.118  -0.611 CG  KW4 9  
KW4 OXT O1  O 0 1 N Y N N Y Y 54.986 -7.744  -27.629 2.832  -1.431 -0.333 OXT KW4 10 
KW4 H   H1  H 0 1 N N N Y Y N 52.604 -8.448  -27.118 0.240  2.155  -0.887 H   KW4 11 
KW4 H2  H2  H 0 1 N Y N Y Y N 51.576 -9.326  -28.034 1.062  2.019  0.552  H2  KW4 12 
KW4 HA  H4  H 0 1 N N N N Y N 52.871 -7.942  -29.416 1.081  0.062  -1.653 HA  KW4 13 
KW4 HB2 H5  H 0 1 N N N N N N 53.601 -10.887 -29.607 -0.029 -1.412 0.052  H5  KW4 14 
KW4 HB3 H6  H 0 1 N N N N N N 53.915 -9.656  -30.877 -0.145 -0.009 1.140  H6  KW4 15 
KW4 H7  H7  H 0 1 N N N N N N 50.173 -12.201 -31.083 -1.816 -0.217 2.061  H7  KW4 16 
KW4 H8  H8  H 0 1 N N N N N N 49.747 -10.909 -32.257 -2.846 1.109  1.472  H8  KW4 17 
KW4 H9  H9  H 0 1 N N N N N N 50.543 -12.415 -32.828 -3.583 -0.424 1.995  H9  KW4 18 
KW4 HD2 H10 H 0 1 N N N N N N 52.564 -11.855 -31.588 -2.478 -1.598 0.111  H10 KW4 19 
KW4 HE1 H11 H 0 1 N N N N N N 53.331 -9.866  -32.836 -3.999 0.910  -0.736 H11 KW4 20 
KW4 HE2 H12 H 0 1 N N N N N N 52.428 -11.021 -33.875 -3.790 -0.559 -1.719 H12 KW4 21 
KW4 HE3 H13 H 0 1 N N N N N N 51.632 -9.515  -33.304 -4.735 -0.624 -0.213 H13 KW4 22 
KW4 HG2 H14 H 0 1 N N N N N N 51.429 -9.150  -30.864 -1.476 1.204  -0.564 H14 KW4 23 
KW4 HG3 H15 H 0 1 N N N N N N 51.215 -10.575 -29.792 -1.361 -0.199 -1.653 H15 KW4 24 
KW4 HXT H16 H 0 1 N Y N N Y Y 55.921 -7.613  -27.522 3.648  -1.730 0.091  HXT KW4 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 
KW4 CE  CD  SING N N 1  
KW4 C1  CD  SING N N 2  
KW4 CD  CG  SING N N 3  
KW4 CG  CB  SING N N 4  
KW4 CB  CA  SING N N 5  
KW4 O   C   DOUB N N 6  
KW4 CA  C   SING N N 7  
KW4 CA  N   SING N N 8  
KW4 C   OXT SING N N 9  
KW4 N   H   SING N N 10 
KW4 N   H2  SING N N 11 
KW4 CA  HA  SING N N 12 
KW4 CB  HB2 SING N N 13 
KW4 CB  HB3 SING N N 14 
KW4 C1  H7  SING N N 15 
KW4 C1  H8  SING N N 16 
KW4 C1  H9  SING N N 17 
KW4 CD  HD2 SING N N 18 
KW4 CE  HE1 SING N N 19 
KW4 CE  HE2 SING N N 20 
KW4 CE  HE3 SING N N 21 
KW4 CG  HG2 SING N N 22 
KW4 CG  HG3 SING N N 23 
KW4 OXT HXT 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 
KW4 SMILES           ACDLabs              14.52   "CC(C)CCC(N)C(=O)O"                                                              
KW4 InChI            InChI                1.06    "InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1" 
KW4 InChIKey         InChI                1.06    FMUMEWVNYMUECA-ZCFIWIBFSA-N                                                      
KW4 SMILES_CANONICAL CACTVS               3.385   "CC(C)CC[C@@H](N)C(O)=O"                                                         
KW4 SMILES           CACTVS               3.385   "CC(C)CC[CH](N)C(O)=O"                                                           
KW4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CC[C@H](C(=O)O)N"                                                          
KW4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CCC(C(=O)O)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 
KW4 "SYSTEMATIC NAME" ACDLabs              14.52   5-methyl-D-norleucine                     
KW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-azanyl-5-methyl-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 
KW4 "Create component"      2022-02-17 RCSB 
KW4 "Modify backbone"       2023-11-03 PDBE 
KW4 "Modify descriptor"     2024-10-15 RCSB 
KW4 "Other modification"    2024-10-18 RCSB 
KW4 "Modify parent residue" 2024-10-23 RCSB 
KW4 "Modify PCM"            2024-10-23 RCSB 
KW4 "Initial release"       2025-06-25 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 KW4 DLE    Norleucine  "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
2 KW4 "DLE " Methylation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
