data_A1LWV
# 
_chem_comp.id                                    A1LWV 
_chem_comp.name                                  "(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-18 
_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                        244.287 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     A1LWV 
_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        6IQH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              N 
# 
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 
A1LWV N   N1  N 0 1 N N N N N N 7.840 -2.310 96.396 4.910  1.741  -0.364 N   A1LWV 1  
A1LWV CA  C1  C 0 1 N N S N N N 7.258 -3.633 96.206 4.874  0.435  0.307  CA  A1LWV 2  
A1LWV C   C2  C 0 1 N N N N N N 8.363 -4.705 96.199 6.115  -0.345 -0.044 C   A1LWV 3  
A1LWV O   O1  O 0 1 N N N N N N 8.199 -5.769 95.586 6.756  -0.050 -1.025 O   A1LWV 4  
A1LWV CB  C3  C 0 1 N N N N N N 6.448 -3.669 94.899 3.638  -0.340 -0.152 CB  A1LWV 5  
A1LWV CG  C4  C 0 1 N N N N N N 4.964 -3.901 95.090 2.376  0.389  0.315  CG  A1LWV 6  
A1LWV CD  C5  C 0 1 N N N N N N 4.209 -2.651 95.453 1.140  -0.386 -0.145 CD  A1LWV 7  
A1LWV CE  C6  C 0 1 N N N N N N 3.242 -2.324 94.327 -0.122 0.343  0.322  CE  A1LWV 8  
A1LWV NZ  N2  N 0 1 N N N N N N 3.003 -3.565 93.518 -1.306 -0.399 -0.118 NZ  A1LWV 9  
A1LWV C1  C7  C 0 1 N N N N N N 4.917 -0.169 88.942 -7.496 -0.032 0.196  C1  A1LWV 10 
A1LWV C2  C8  C 0 1 N N N N N N 3.777 -1.142 89.118 -6.254 -0.751 -0.264 C2  A1LWV 11 
A1LWV C3  C9  C 0 1 N N N N N N 4.081 -2.187 90.156 -5.017 0.024  0.195  C3  A1LWV 12 
A1LWV C4  C10 C 0 1 N N N N N N 3.215 -2.043 91.386 -3.756 -0.705 -0.271 C4  A1LWV 13 
A1LWV C5  C11 C 0 1 N N N N N N 2.999 -3.370 92.084 -2.538 0.059  0.181  C5  A1LWV 14 
A1LWV O1  O2  O 0 1 N N N N N N 5.359 0.089  87.782 -8.344 0.281  -0.606 O1  A1LWV 15 
A1LWV O3  O3  O 0 1 N N N N N N 2.799 -4.421 91.399 -2.666 1.085  0.814  O3  A1LWV 16 
A1LWV H1  H1  H 0 1 N N N N N N 8.365 -2.295 97.247 5.682  2.298  -0.029 H1  A1LWV 17 
A1LWV H2  H2  H 0 1 N N N N N N 8.445 -2.099 95.628 4.951  1.632  -1.366 H2  A1LWV 18 
A1LWV H4  H4  H 0 1 N N N N N N 6.574 -3.851 97.040 4.831  0.582  1.386  H4  A1LWV 19 
A1LWV H6  H6  H 0 1 N N N N N N 6.582 -2.706 94.384 3.636  -0.410 -1.240 H6  A1LWV 20 
A1LWV H7  H7  H 0 1 N N N N N N 6.845 -4.480 94.270 3.657  -1.342 0.277  H7  A1LWV 21 
A1LWV H8  H8  H 0 1 N N N N N N 4.549 -4.300 94.152 2.378  0.459  1.402  H8  A1LWV 22 
A1LWV H9  H9  H 0 1 N N N N N N 4.826 -4.638 95.895 2.357  1.391  -0.114 H9  A1LWV 23 
A1LWV H10 H10 H 0 1 N N N N N N 3.650 -2.814 96.386 1.138  -0.456 -1.232 H10 A1LWV 24 
A1LWV H11 H11 H 0 1 N N N N N N 4.915 -1.818 95.589 1.159  -1.388 0.284  H11 A1LWV 25 
A1LWV H12 H12 H 0 1 N N N N N N 2.290 -1.969 94.749 -0.120 0.413  1.410  H12 A1LWV 26 
A1LWV H13 H13 H 0 1 N N N N N N 3.673 -1.542 93.685 -0.141 1.345  -0.107 H13 A1LWV 27 
A1LWV H14 H14 H 0 1 N N N N N N 2.857 -4.460 93.939 -1.203 -1.220 -0.624 H14 A1LWV 28 
A1LWV H15 H15 H 0 1 N N N N N N 5.357 0.308  89.805 -7.629 0.203  1.241  H15 A1LWV 29 
A1LWV H16 H16 H 0 1 N N N N N N 2.880 -0.585 89.427 -6.234 -1.753 0.165  H16 A1LWV 30 
A1LWV H17 H17 H 0 1 N N N N N N 3.585 -1.642 88.157 -6.255 -0.821 -1.352 H17 A1LWV 31 
A1LWV H18 H18 H 0 1 N N N N N N 3.910 -3.181 89.718 -5.037 1.027  -0.233 H18 A1LWV 32 
A1LWV H19 H19 H 0 1 N N N N N N 5.136 -2.094 90.453 -5.015 0.094  1.283  H19 A1LWV 33 
A1LWV H20 H20 H 0 1 N N N N N N 3.704 -1.349 92.086 -3.736 -1.707 0.157  H20 A1LWV 34 
A1LWV H21 H21 H 0 1 N N N N N N 2.238 -1.635 91.087 -3.757 -0.775 -1.359 H21 A1LWV 35 
A1LWV OXT OXT O 0 1 N N N N N N ?     ?      ?      6.509  -1.366 0.733  OXT A1LWV 36 
A1LWV H3  H3  H 0 1 N N N N N N ?     ?      ?      7.311  -1.836 0.467  H3  A1LWV 37 
# 
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 
A1LWV N   CA  SING N N 1  
A1LWV CA  CB  SING N N 2  
A1LWV CA  C   SING N N 3  
A1LWV C   O   DOUB N N 4  
A1LWV CB  CG  SING N N 5  
A1LWV CG  CD  SING N N 6  
A1LWV CD  CE  SING N N 7  
A1LWV CE  NZ  SING N N 8  
A1LWV NZ  C5  SING N N 9  
A1LWV C1  C2  SING N N 10 
A1LWV C1  O1  DOUB N N 11 
A1LWV C2  C3  SING N N 12 
A1LWV C3  C4  SING N N 13 
A1LWV C4  C5  SING N N 14 
A1LWV C5  O3  DOUB N N 15 
A1LWV N   H1  SING N N 16 
A1LWV N   H2  SING N N 17 
A1LWV CA  H4  SING N N 18 
A1LWV CB  H6  SING N N 19 
A1LWV CB  H7  SING N N 20 
A1LWV CG  H8  SING N N 21 
A1LWV CG  H9  SING N N 22 
A1LWV CD  H10 SING N N 23 
A1LWV CD  H11 SING N N 24 
A1LWV CE  H12 SING N N 25 
A1LWV CE  H13 SING N N 26 
A1LWV NZ  H14 SING N N 27 
A1LWV C1  H15 SING N N 28 
A1LWV C2  H16 SING N N 29 
A1LWV C2  H17 SING N N 30 
A1LWV C3  H18 SING N N 31 
A1LWV C3  H19 SING N N 32 
A1LWV C4  H20 SING N N 33 
A1LWV C4  H21 SING N N 34 
A1LWV C   OXT SING N N 35 
A1LWV OXT H3  SING N N 36 
# 
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 
A1LWV InChI            InChI                1.06  "InChI=1S/C11H20N2O4/c12-9(11(16)17)5-1-3-7-13-10(15)6-2-4-8-14/h8-9H,1-7,12H2,(H,13,15)(H,16,17)/t9-/m0/s1" 
A1LWV InChIKey         InChI                1.06  IUBWATAYLBDTRN-VIFPVBQESA-N                                                                                  
A1LWV SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCCNC(=O)CCCC=O)C(O)=O"                                                                            
A1LWV SMILES           CACTVS               3.385 "N[CH](CCCCNC(=O)CCCC=O)C(O)=O"                                                                              
A1LWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)CCCC=O)C[C@@H](C(=O)O)N"                                                                          
A1LWV SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)CCCC=O)CC(C(=O)O)N"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LWV 
_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        "(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)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 
A1LWV "Create component" 2024-01-18 PDBJ 
A1LWV "Initial release"  2024-01-24 RCSB 
A1LWV "Modify PCM"       2024-09-27 PDBE 
# 
