data_ZQN
# 
_chem_comp.id                                    ZQN 
_chem_comp.name                                  "N-(TERT-BUTYLOXYCARBONYL)-VALINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 N O4" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_chem_comp.pdbx_synonyms                         N-BOC-VALINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_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                        217.262 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     ZQN 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
ZQN CG1  CG1  C 0 1 N N N N N N 3.723  0.943  -0.791 -0.845 2.317  0.327  CG1  ZQN 1  
ZQN CB   CB   C 0 1 N N N N N N 2.448  0.816  0.036  -2.033 1.396  0.041  CB   ZQN 2  
ZQN CG2  CG2  C 0 1 N N N N N N 2.684  1.319  1.458  -2.369 1.443  -1.451 CG2  ZQN 3  
ZQN CA   CA   C 0 1 N N S N Y N 1.871  -0.623 -0.009 -1.674 -0.038 0.438  CA   ZQN 4  
ZQN N    N    N 0 1 N N N Y Y N 0.519  -0.675 0.536  -0.513 -0.483 -0.338 N    ZQN 5  
ZQN C5   C5   C 0 1 N N N N N N -0.570 -0.245 -0.138 0.732  -0.191 0.086  C5   ZQN 6  
ZQN O1   O1   O 0 1 N N N N N N -0.534 0.240  -1.256 0.893  0.442  1.111  O1   ZQN 7  
ZQN O2   O2   O 0 1 N N N N N N -1.671 -0.437 0.617  1.799  -0.599 -0.627 O2   ZQN 8  
ZQN C6   C6   C 0 1 N N N N N N -3.046 -0.073 0.198  3.110  -0.249 -0.112 C6   ZQN 9  
ZQN C7   C7   C 0 1 N N N N N N -3.896 -0.491 1.376  3.289  -0.856 1.281  C7   ZQN 10 
ZQN C8   C8   C 0 1 N N N N N N -3.446 -0.847 -1.041 4.189  -0.795 -1.049 C8   ZQN 11 
ZQN C9   C9   C 0 1 N N N N N N -3.143 1.424  -0.012 3.234  1.274  -0.024 C9   ZQN 12 
ZQN C    C    C 0 1 N N N N Y Y 2.770  -1.650 0.666  -2.844 -0.945 0.157  C    ZQN 13 
ZQN OXT  OXT  O 0 1 N Y N N Y Y 3.627  -2.207 -0.153 -4.022 -0.727 0.762  OXT  ZQN 14 
ZQN O    O    O 0 1 N N N N Y Y 2.688  -1.907 1.844  -2.721 -1.869 -0.612 O    ZQN 15 
ZQN HG11 HG11 H 0 0 N N N N N N 3.537  0.577  -1.811 -0.607 2.283  1.390  HG11 ZQN 16 
ZQN HG12 HG12 H 0 0 N N N N N N 4.031  1.998  -0.831 0.018  1.986  -0.251 HG12 ZQN 17 
ZQN HG13 HG13 H 0 0 N N N N N N 4.522  0.345  -0.327 -1.102 3.338  0.044  HG13 ZQN 18 
ZQN HB   HB   H 0 1 N N N N N N 1.697  1.476  -0.422 -2.897 1.727  0.619  HB   ZQN 19 
ZQN HG21 HG21 H 0 0 N N N N N N 1.756  1.221  2.041  -1.505 1.112  -2.028 HG21 ZQN 20 
ZQN HG22 HG22 H 0 0 N N N N N N 3.479  0.723  1.931  -3.215 0.787  -1.654 HG22 ZQN 21 
ZQN HG23 HG23 H 0 0 N N N N N N 2.988  2.376  1.427  -2.625 2.464  -1.733 HG23 ZQN 22 
ZQN HA   HA   H 0 1 N N N N Y N 1.811  -0.902 -1.071 -1.435 -0.072 1.501  HA   ZQN 23 
ZQN H    H    H 0 1 N N N Y Y N 0.392  -1.048 1.455  -0.642 -0.988 -1.156 H    ZQN 24 
ZQN H10  H10  H 0 1 N N N N N N -4.951 -0.262 1.167  3.202  -1.941 1.219  H10  ZQN 25 
ZQN H11  H11  H 0 1 N N N N N N -3.782 -1.572 1.545  4.274  -0.593 1.668  H11  ZQN 26 
ZQN H12  H12  H 0 1 N N N N N N -3.573 0.057  2.274  2.521  -0.467 1.949  H12  ZQN 27 
ZQN H13  H13  H 0 1 N N N N N N -4.467 -0.564 -1.337 4.062  -0.362 -2.041 H13  ZQN 28 
ZQN H14  H14  H 0 1 N N N N N N -2.749 -0.614 -1.860 5.174  -0.532 -0.662 H14  ZQN 29 
ZQN H15  H15  H 0 1 N N N N N N -3.412 -1.925 -0.827 4.101  -1.880 -1.111 H15  ZQN 30 
ZQN H16  H16  H 0 1 N N N N N N -4.165 1.686  -0.322 2.465  1.663  0.643  H16  ZQN 31 
ZQN H17  H17  H 0 1 N N N N N N -2.901 1.942  0.928  4.218  1.537  0.363  H17  ZQN 32 
ZQN H18  H18  H 0 1 N N N N N N -2.433 1.731  -0.794 3.106  1.706  -1.017 H18  ZQN 33 
ZQN HXT  HXT  H 0 1 N Y N N Y Y 4.161  -2.832 0.323  -4.743 -1.336 0.550  HXT  ZQN 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 
ZQN CG1 CB   SING N N 1  
ZQN CB  CG2  SING N N 2  
ZQN CB  CA   SING N N 3  
ZQN CA  N    SING N N 4  
ZQN N   C5   SING N N 5  
ZQN C5  O1   DOUB N N 6  
ZQN C5  O2   SING N N 7  
ZQN O2  C6   SING N N 8  
ZQN C6  C7   SING N N 9  
ZQN C6  C8   SING N N 10 
ZQN C6  C9   SING N N 11 
ZQN CA  C    SING N N 12 
ZQN C   OXT  SING N N 13 
ZQN C   O    DOUB N N 14 
ZQN CG1 HG11 SING N N 15 
ZQN CG1 HG12 SING N N 16 
ZQN CG1 HG13 SING N N 17 
ZQN CB  HB   SING N N 18 
ZQN CG2 HG21 SING N N 19 
ZQN CG2 HG22 SING N N 20 
ZQN CG2 HG23 SING N N 21 
ZQN CA  HA   SING N N 22 
ZQN N   H    SING N N 23 
ZQN C7  H10  SING N N 24 
ZQN C7  H11  SING N N 25 
ZQN C7  H12  SING N N 26 
ZQN C8  H13  SING N N 27 
ZQN C8  H14  SING N N 28 
ZQN C8  H15  SING N N 29 
ZQN C9  H16  SING N N 30 
ZQN C9  H17  SING N N 31 
ZQN C9  H18  SING N N 32 
ZQN 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 
ZQN InChI            InChI                1.06  "InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1" 
ZQN InChIKey         InChI                1.06  SZXBQTSZISFIAO-ZETCQYMHSA-N                                                                        
ZQN SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)=O"                                                                
ZQN SMILES           CACTVS               3.385 "CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O"                                                                 
ZQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)O)NC(=O)OC(C)(C)C"                                                                    
ZQN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)O)NC(=O)OC(C)(C)C"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           ZQN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic 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 
ZQN "Create component"   2024-02-14 PDBE 
ZQN "Modify descriptor"  2024-02-14 PDBE 
ZQN "Other modification" 2024-02-14 PDBE 
ZQN "Initial release"    2024-05-29 RCSB 
ZQN "Modify PCM"         2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 ZQN N-BOC-VALINE                                                      PDB ? 
2 ZQN "3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid" PDB ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZQN 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               Tert-butyloxycarbonylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
