data_BJU
# 
_chem_comp.id                                    BJU 
_chem_comp.name                                  N-tetradecanoylglycine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H31 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-07 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        285.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BJU 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BJU C10 C1  C 0 1 N N N N N N ? ? ? 0.162   0.391  -0.000 C10 BJU 1  
BJU C13 C2  C 0 1 N N N N N N ? ? ? -3.578  -0.522 0.000  C13 BJU 2  
BJU C01 C3  C 0 1 N N N N N N ? ? ? 11.412  -0.401 0.000  C01 BJU 3  
BJU C02 C4  C 0 1 N N N N N N ? ? ? 10.156  0.472  -0.000 C02 BJU 4  
BJU C03 C5  C 0 1 N N N N N N ? ? ? 8.914   -0.421 0.000  C03 BJU 5  
BJU C04 C6  C 0 1 N N N N N N ? ? ? 7.658   0.452  -0.000 C04 BJU 6  
BJU C05 C7  C 0 1 N N N N N N ? ? ? 6.416   -0.442 0.000  C05 BJU 7  
BJU C06 C8  C 0 1 N N N N N N ? ? ? 5.159   0.432  -0.000 C06 BJU 8  
BJU C07 C9  C 0 1 N N N N N N ? ? ? 3.917   -0.462 0.000  C07 BJU 9  
BJU C08 C10 C 0 1 N N N N N N ? ? ? 2.661   0.411  -0.000 C08 BJU 10 
BJU C09 C11 C 0 1 N N N N N N ? ? ? 1.419   -0.482 0.000  C09 BJU 11 
BJU C11 C12 C 0 1 N N N N N N ? ? ? -1.080  -0.502 0.000  C11 BJU 12 
BJU C12 C13 C 0 1 N N N N N N ? ? ? -2.336  0.371  -0.000 C12 BJU 13 
BJU C14 C14 C 0 1 N N N N N N ? ? ? -4.815  0.338  -0.000 C14 BJU 14 
BJU N16 N1  N 0 1 N N N N N N ? ? ? -6.035  -0.236 0.000  N16 BJU 15 
BJU O15 O1  O 0 1 N N N N N N ? ? ? -4.714  1.546  -0.001 O15 BJU 16 
BJU H1  H1  H 0 1 N N N N N N ? ? ? 0.157   1.021  0.889  H1  BJU 17 
BJU H2  H2  H 0 1 N N N N N N ? ? ? 0.157   1.020  -0.891 H2  BJU 18 
BJU H3  H3  H 0 1 N N N N N N ? ? ? -3.573  -1.152 -0.889 H3  BJU 19 
BJU H4  H4  H 0 1 N N N N N N ? ? ? -3.573  -1.151 0.891  H4  BJU 20 
BJU H5  H5  H 0 1 N N N N N N ? ? ? 11.417  -1.030 0.891  H5  BJU 21 
BJU H6  H6  H 0 1 N N N N N N ? ? ? 11.417  -1.031 -0.889 H6  BJU 22 
BJU H7  H7  H 0 1 N N N N N N ? ? ? 12.297  0.235  -0.000 H7  BJU 23 
BJU H8  H8  H 0 1 N N N N N N ? ? ? 10.151  1.102  0.889  H8  BJU 24 
BJU H9  H9  H 0 1 N N N N N N ? ? ? 10.151  1.101  -0.891 H9  BJU 25 
BJU H10 H10 H 0 1 N N N N N N ? ? ? 8.919   -1.051 -0.889 H10 BJU 26 
BJU H11 H11 H 0 1 N N N N N N ? ? ? 8.919   -1.050 0.891  H11 BJU 27 
BJU H12 H12 H 0 1 N N N N N N ? ? ? 7.653   1.082  0.889  H12 BJU 28 
BJU H13 H13 H 0 1 N N N N N N ? ? ? 7.653   1.081  -0.891 H13 BJU 29 
BJU H14 H14 H 0 1 N N N N N N ? ? ? 6.421   -1.071 -0.889 H14 BJU 30 
BJU H15 H15 H 0 1 N N N N N N ? ? ? 6.421   -1.070 0.891  H15 BJU 31 
BJU H16 H16 H 0 1 N N N N N N ? ? ? 5.154   1.061  0.889  H16 BJU 32 
BJU H17 H17 H 0 1 N N N N N N ? ? ? 5.154   1.060  -0.891 H17 BJU 33 
BJU H18 H18 H 0 1 N N N N N N ? ? ? 3.922   -1.092 -0.889 H18 BJU 34 
BJU H19 H19 H 0 1 N N N N N N ? ? ? 3.922   -1.091 0.891  H19 BJU 35 
BJU H20 H20 H 0 1 N N N N N N ? ? ? 2.656   1.041  0.889  H20 BJU 36 
BJU H21 H21 H 0 1 N N N N N N ? ? ? 2.656   1.040  -0.891 H21 BJU 37 
BJU H22 H22 H 0 1 N N N N N N ? ? ? 1.424   -1.111 0.891  H22 BJU 38 
BJU H23 H23 H 0 1 N N N N N N ? ? ? 1.424   -1.112 -0.889 H23 BJU 39 
BJU H24 H24 H 0 1 N N N N N N ? ? ? -1.074  -1.132 -0.889 H24 BJU 40 
BJU H25 H25 H 0 1 N N N N N N ? ? ? -1.074  -1.131 0.891  H25 BJU 41 
BJU H26 H26 H 0 1 N N N N N N ? ? ? -2.341  1.000  -0.891 H26 BJU 42 
BJU H27 H27 H 0 1 N N N N N N ? ? ? -2.341  1.001  0.889  H27 BJU 43 
BJU H28 H28 H 0 1 N N N N N N ? ? ? -6.116  -1.203 0.001  H28 BJU 44 
BJU C1  C15 C 0 1 N N N N N N ? ? ? -7.238  0.600  -0.000 C1  BJU 45 
BJU C2  C16 C 0 1 N N N N N N ? ? ? -8.461  -0.280 0.000  C2  BJU 46 
BJU O2  O2  O 0 1 N N N N N N ? ? ? -9.685  0.272  -0.000 O2  BJU 47 
BJU H29 H29 H 0 1 N N N N N N ? ? ? -10.439 -0.333 0.000  H29 BJU 48 
BJU O1  O3  O 0 1 N N N N N N ? ? ? -8.341  -1.482 0.001  O1  BJU 49 
BJU H30 H30 H 0 1 N N N N N N ? ? ? -7.243  1.230  0.889  H30 BJU 50 
BJU H31 H31 H 0 1 N N N N N N ? ? ? -7.243  1.229  -0.891 H31 BJU 51 
# 
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 
BJU C04 C05 SING N N 1  
BJU C04 C03 SING N N 2  
BJU C05 C06 SING N N 3  
BJU C03 C02 SING N N 4  
BJU C02 C01 SING N N 5  
BJU C06 C07 SING N N 6  
BJU C07 C08 SING N N 7  
BJU C08 C09 SING N N 8  
BJU C09 C10 SING N N 9  
BJU C10 C11 SING N N 10 
BJU C11 C12 SING N N 11 
BJU C12 C13 SING N N 12 
BJU C13 C14 SING N N 13 
BJU C14 O15 DOUB N N 14 
BJU C14 N16 SING N N 15 
BJU C10 H1  SING N N 16 
BJU C10 H2  SING N N 17 
BJU C13 H3  SING N N 18 
BJU C13 H4  SING N N 19 
BJU C01 H5  SING N N 20 
BJU C01 H6  SING N N 21 
BJU C01 H7  SING N N 22 
BJU C02 H8  SING N N 23 
BJU C02 H9  SING N N 24 
BJU C03 H10 SING N N 25 
BJU C03 H11 SING N N 26 
BJU C04 H12 SING N N 27 
BJU C04 H13 SING N N 28 
BJU C05 H14 SING N N 29 
BJU C05 H15 SING N N 30 
BJU C06 H16 SING N N 31 
BJU C06 H17 SING N N 32 
BJU C07 H18 SING N N 33 
BJU C07 H19 SING N N 34 
BJU C08 H20 SING N N 35 
BJU C08 H21 SING N N 36 
BJU C09 H22 SING N N 37 
BJU C09 H23 SING N N 38 
BJU C11 H24 SING N N 39 
BJU C11 H25 SING N N 40 
BJU C12 H26 SING N N 41 
BJU C12 H27 SING N N 42 
BJU N16 H28 SING N N 43 
BJU N16 C1  SING N N 44 
BJU C1  C2  SING N N 45 
BJU C2  O2  SING N N 46 
BJU O2  H29 SING N N 47 
BJU C2  O1  DOUB N N 48 
BJU C1  H30 SING N N 49 
BJU C1  H31 SING N N 50 
# 
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 
BJU SMILES           ACDLabs              12.01 "C(CCCC(=O)NCC(O)=O)CCCCCCCCC"                                                                          
BJU InChI            InChI                1.03  "InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)" 
BJU InChIKey         InChI                1.03  DYUGTPXLDJQBRB-UHFFFAOYSA-N                                                                             
BJU SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCC(=O)NCC(O)=O"                                                                            
BJU SMILES           CACTVS               3.385 "CCCCCCCCCCCCCC(=O)NCC(O)=O"                                                                            
BJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)NCC(=O)O"                                                                            
BJU SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)NCC(=O)O"                                                                            
# 
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 
BJU "SYSTEMATIC NAME" ACDLabs              12.01 N-tetradecanoylglycine                
BJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(tetradecanoylamino)ethanoic 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 
BJU "Create component" 2019-02-07 PDBJ 
BJU "Initial release"  2024-03-27 RCSB 
# 
