data_66D
# 
_chem_comp.id                                    66D 
_chem_comp.name                                  "(4R)-2,4-dimethyl-L-norleucine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ILE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-03 
_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                        159.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     66D 
_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        5HYR 
_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 
66D N   N   N 0 1 N N N Y Y N 28.586 17.201 5.096  -0.439 -1.465 -0.472 N   66D 1  
66D CA  CA  C 0 1 N N S Y N N 28.515 16.604 3.821  -0.763 -0.202 0.205  CA  66D 2  
66D CB  CB  C 0 1 N N N N N N 29.257 15.259 4.186  0.206  0.888  -0.258 CB  66D 3  
66D CC  CC  C 0 1 N N R N N N 29.078 14.442 2.935  1.621  0.547  0.215  CC  66D 4  
66D CD2 CD2 C 0 1 N N N N N N 30.263 13.410 3.361  2.557  1.718  -0.090 CD2 66D 5  
66D CD  CD  C 0 1 N N N N N N 29.439 14.601 1.588  2.115  -0.704 -0.515 CD  66D 6  
66D CE  CE  C 0 1 N N N N N N 28.943 13.440 0.940  3.517  -1.063 -0.020 CE  66D 7  
66D CB2 CB2 C 0 1 N N N N N N 29.407 17.537 2.962  -0.637 -0.387 1.719  CB2 66D 8  
66D C   C   C 0 1 N N N Y N Y 27.307 16.384 3.210  -2.174 0.203  -0.136 C   66D 9  
66D O   O   O 0 1 N N N Y N Y 27.091 16.781 2.056  -2.454 1.372  -0.260 O   66D 10 
66D OXT OXT O 0 1 N Y N Y N Y 26.322 16.002 4.048  -3.120 -0.735 -0.301 O1  66D 11 
66D H   H1  H 0 1 N N N Y Y N 28.037 16.672 5.743  -1.023 -2.216 -0.136 H1  66D 12 
66D H2  H2  H 0 1 N Y N Y Y N 29.537 17.219 5.403  -0.515 -1.368 -1.473 H2  66D 13 
66D H4  H4  H 0 1 N N N N N N 28.789 14.768 5.052  0.191  0.949  -1.346 H4  66D 14 
66D H5  H5  H 0 1 N N N N N N 30.322 15.436 4.397  -0.097 1.846  0.164  H5  66D 15 
66D H6  H6  H 0 1 N N N N N N 28.128 13.893 3.008  1.610  0.360  1.289  H6  66D 16 
66D H7  H7  H 0 1 N N N N N N 30.158 13.149 4.424  2.155  2.629  0.353  H7  66D 17 
66D H8  H8  H 0 1 N N N N N N 30.192 12.498 2.751  3.542  1.515  0.329  H8  66D 18 
66D H9  H9  H 0 1 N N N N N N 31.241 13.886 3.196  2.640  1.845  -1.169 H9  66D 19 
66D H10 H10 H 0 1 N N N N N N 30.532 14.665 1.485  1.436  -1.533 -0.316 H10 66D 20 
66D H11 H11 H 0 1 N N N N N N 28.977 15.507 1.167  2.147  -0.510 -1.587 H11 66D 21 
66D H12 H12 H 0 1 N N N N N N 29.186 13.485 -0.132 4.196  -0.234 -0.219 H12 66D 22 
66D H13 H13 H 0 1 N Y N N N N 29.406 12.546 1.384  3.486  -1.257 1.052  H13 66D 23 
66D H14 H14 H 0 1 N Y N N N N 27.852 13.388 1.066  3.869  -1.954 -0.540 H14 66D 24 
66D H15 H15 H 0 1 N N N N N N 30.368 17.698 3.472  -0.935 0.531  2.223  H15 66D 25 
66D H16 H16 H 0 1 N N N N N N 29.586 17.072 1.981  -1.283 -1.205 2.039  H16 66D 26 
66D H17 H17 H 0 1 N N N N N N 28.900 18.503 2.823  0.398  -0.621 1.971  H17 66D 27 
66D HXT HXT H 0 1 N Y N Y N Y 25.483 16.090 3.612  -4.010 -0.427 -0.519 H18 66D 28 
# 
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 
66D CE  CD  SING N N 1  
66D CD  CC  SING N N 2  
66D O   C   DOUB N N 3  
66D CC  CD2 SING N N 4  
66D CC  CB  SING N N 5  
66D CB2 CA  SING N N 6  
66D C   CA  SING N N 7  
66D CA  CB  SING N N 8  
66D CA  N   SING N N 9  
66D C   OXT SING N N 10 
66D N   H   SING N N 11 
66D N   H2  SING N N 12 
66D CB  H4  SING N N 13 
66D CB  H5  SING N N 14 
66D CC  H6  SING N N 15 
66D CD2 H7  SING N N 16 
66D CD2 H8  SING N N 17 
66D CD2 H9  SING N N 18 
66D CD  H10 SING N N 19 
66D CD  H11 SING N N 20 
66D CE  H12 SING N N 21 
66D CE  H13 SING N N 22 
66D CE  H14 SING N N 23 
66D CB2 H15 SING N N 24 
66D CB2 H16 SING N N 25 
66D CB2 H17 SING N N 26 
66D OXT HXT SING N N 27 
# 
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 
66D SMILES           ACDLabs              12.01 "NC(CC(C)CC)(C)C(O)=O"                                                                
66D InChI            InChI                1.03  "InChI=1S/C8H17NO2/c1-4-6(2)5-8(3,9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-,8+/m1/s1" 
66D InChIKey         InChI                1.03  YWAJMILGBXVJTJ-SVRRBLITSA-N                                                           
66D SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)C[C@](C)(N)C(O)=O"                                                        
66D SMILES           CACTVS               3.385 "CC[CH](C)C[C](C)(N)C(O)=O"                                                           
66D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@H](C)C[C@@](C)(C(=O)O)N"                                                       
66D SMILES           "OpenEye OEToolkits" 2.0.4 "CCC(C)CC(C)(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 
66D "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-2,4-dimethyl-L-norleucine"                    
66D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},4~{R})-2-azanyl-2,4-dimethyl-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 
66D "Create component" 2016-02-03 RCSB 
66D "Initial release"  2016-05-25 RCSB 
66D "Modify backbone"  2023-11-03 PDBE 
# 
