data_4WQ
# 
_chem_comp.id                                    4WQ 
_chem_comp.name                                  "(2S)-2-amino-7,7-dimethyloctanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        187.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4WQ 
_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        5C0M 
_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_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 
4WQ N   N   N 0 1 N N N Y Y N 51.528 18.187 46.346 -2.661 1.806  -0.218 N   4WQ 1  
4WQ CA  CA  C 0 1 N N S Y N N 51.696 19.615 46.089 -2.572 0.368  -0.505 CA  4WQ 2  
4WQ CB  CB  C 0 1 N N N N N N 50.527 20.069 45.219 -1.301 -0.201 0.129  CB  4WQ 3  
4WQ CG  CG  C 0 1 N N N N N N 50.453 21.565 44.948 -0.074 0.422  -0.539 CG  4WQ 4  
4WQ CD  CD  C 0 1 N N N N N N 49.390 21.847 43.882 1.197  -0.147 0.095  CD  4WQ 5  
4WQ CE  CE  C 0 1 N N N N N N 47.990 21.415 44.316 2.424  0.476  -0.573 CE  4WQ 6  
4WQ CZ  CZ  C 0 1 N N N N N N 46.831 21.933 43.471 3.694  -0.094 0.062  CZ  4WQ 7  
4WQ CM3 CM3 C 0 1 N N N N N N 46.974 21.497 42.006 4.922  0.530  -0.606 CM3 4WQ 8  
4WQ CM2 CM2 C 0 1 N N N N N N 45.527 21.376 44.041 3.707  0.231  1.557  CM2 4WQ 9  
4WQ CM1 CM1 C 0 1 N N N N N N 46.803 23.465 43.513 3.725  -1.611 -0.131 CM1 4WQ 10 
4WQ C   C   C 0 1 N N N Y N Y 51.781 20.332 47.421 -3.776 -0.334 0.066  C   4WQ 11 
4WQ O   O   O 0 1 N N N Y N Y 50.992 20.013 48.289 -4.425 0.192  0.939  O   4WQ 12 
4WQ H   H1  H 0 1 N N N Y Y N 52.282 17.859 46.916 -2.692 1.974  0.777  H1  4WQ 13 
4WQ H2  H2  H 0 1 N Y N Y Y N 50.661 18.033 46.820 -1.897 2.308  -0.645 H2  4WQ 14 
4WQ HA  H4  H 0 1 N N N Y N N 52.632 19.782 45.536 -2.539 0.215  -1.584 H4  4WQ 15 
4WQ H5  H5  H 0 1 N N N N N N 49.595 19.769 45.721 -1.292 0.030  1.194  H5  4WQ 16 
4WQ H6  H6  H 0 1 N N N N N N 50.605 19.553 44.251 -1.280 -1.283 -0.008 H6  4WQ 17 
4WQ H7  H7  H 0 1 N N N N N N 51.431 21.920 44.591 -0.083 0.190  -1.604 H7  4WQ 18 
4WQ H8  H8  H 0 1 N N N N N N 50.188 22.092 45.877 -0.095 1.503  -0.402 H8  4WQ 19 
4WQ H9  H9  H 0 1 N N N N N N 49.658 21.302 42.965 1.206  0.084  1.161  H9  4WQ 20 
4WQ H10 H10 H 0 1 N N N N N N 49.377 22.927 43.676 1.218  -1.229 -0.042 H10 4WQ 21 
4WQ H11 H11 H 0 1 N N N N N N 47.836 21.765 45.347 2.414  0.244  -1.638 H11 4WQ 22 
4WQ H12 H12 H 0 1 N N N N N N 47.956 20.316 44.293 2.402  1.557  -0.435 H12 4WQ 23 
4WQ H13 H13 H 0 1 N N N N N N 46.996 20.399 41.950 4.912  0.298  -1.671 H13 4WQ 24 
4WQ H14 H14 H 0 1 N N N N N N 46.120 21.876 41.426 4.900  1.611  -0.469 H14 4WQ 25 
4WQ H15 H15 H 0 1 N N N N N N 47.908 21.904 41.592 5.827  0.124  -0.154 H15 4WQ 26 
4WQ H16 H16 H 0 1 N N N N N N 45.423 21.687 45.091 4.613  -0.174 2.009  H16 4WQ 27 
4WQ H17 H17 H 0 1 N N N N N N 44.678 21.762 43.458 3.686  1.312  1.694  H17 4WQ 28 
4WQ H18 H18 H 0 1 N N N N N N 45.542 20.278 43.984 2.833  -0.213 2.033  H18 4WQ 29 
4WQ H19 H19 H 0 1 N N N N N N 46.701 23.802 44.555 2.850  -2.055 0.345  H19 4WQ 30 
4WQ H20 H20 H 0 1 N N N N N N 47.738 23.860 43.090 3.715  -1.843 -1.196 H20 4WQ 31 
4WQ H21 H21 H 0 1 N N N N N N 45.950 23.832 42.924 4.630  -2.017 0.322  H21 4WQ 32 
4WQ OXT OXT O 0 1 N Y N Y N Y ?      ?      ?      -4.129 -1.545 -0.395 OXT 4WQ 33 
4WQ HXT H3  H 0 1 N Y N Y N Y ?      ?      ?      -4.909 -1.956 0.002  H3  4WQ 34 
# 
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 
4WQ CM3 CZ  SING N N 1  
4WQ CZ  CM1 SING N N 2  
4WQ CZ  CM2 SING N N 3  
4WQ CZ  CE  SING N N 4  
4WQ CD  CE  SING N N 5  
4WQ CD  CG  SING N N 6  
4WQ CG  CB  SING N N 7  
4WQ CB  CA  SING N N 8  
4WQ CA  N   SING N N 9  
4WQ CA  C   SING N N 10 
4WQ C   O   DOUB N N 11 
4WQ N   H   SING N N 12 
4WQ N   H2  SING N N 13 
4WQ CA  HA  SING N N 14 
4WQ CB  H5  SING N N 15 
4WQ CB  H6  SING N N 16 
4WQ CG  H7  SING N N 17 
4WQ CG  H8  SING N N 18 
4WQ CD  H9  SING N N 19 
4WQ CD  H10 SING N N 20 
4WQ CE  H11 SING N N 21 
4WQ CE  H12 SING N N 22 
4WQ CM3 H13 SING N N 23 
4WQ CM3 H14 SING N N 24 
4WQ CM3 H15 SING N N 25 
4WQ CM2 H16 SING N N 26 
4WQ CM2 H17 SING N N 27 
4WQ CM2 H18 SING N N 28 
4WQ CM1 H19 SING N N 29 
4WQ CM1 H20 SING N N 30 
4WQ CM1 H21 SING N N 31 
4WQ C   OXT SING N N 32 
4WQ OXT HXT SING N N 33 
# 
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 
4WQ SMILES           ACDLabs              12.01 "NC(C(=O)O)CCCCC(C)(C)C"                                                                   
4WQ InChI            InChI                1.03  "InChI=1S/C10H21NO2/c1-10(2,3)7-5-4-6-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13)/t8-/m0/s1" 
4WQ InChIKey         InChI                1.03  LDROFNYSJLCCKR-QMMMGPOBSA-N                                                                
4WQ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)CCCC[C@H](N)C(O)=O"                                                               
4WQ SMILES           CACTVS               3.385 "CC(C)(C)CCCC[CH](N)C(O)=O"                                                                
4WQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CCCC[C@@H](C(=O)O)N"                                                              
4WQ SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CCCCC(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 
4WQ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-7,7-dimethyloctanoic acid"   
4WQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-7,7-dimethyl-octanoic 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 
4WQ "Create component" 2015-06-12 RCSB 
4WQ "Initial release"  2015-07-01 RCSB 
4WQ "Modify backbone"  2023-11-03 PDBE 
4WQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4WQ 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any 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      ? 
# 
