data_YJ5
# 
_chem_comp.id                                    YJ5 
_chem_comp.name                                  "4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-06 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        306.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJ5 
_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        8G20 
_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 
YJ5 C10 C1  C 0 1 N N N N N N 11.586 17.331 2.293  1.970  0.659  -0.650 C10 YJ5 1  
YJ5 C03 C2  C 0 1 N N N N N N 12.588 17.466 -4.716 -4.771 -0.028 0.504  C03 YJ5 2  
YJ5 C04 C3  C 0 1 Y N N N N N 12.301 16.898 -3.322 -3.415 -0.298 -0.020 C04 YJ5 3  
YJ5 C05 C4  C 0 1 Y N N N N N 12.029 17.777 -2.293 -2.766 0.655  -0.807 C05 YJ5 4  
YJ5 C06 C5  C 0 1 Y N N N N N 11.823 17.286 -1.020 -1.501 0.398  -1.292 C06 YJ5 5  
YJ5 C07 C6  C 0 1 Y N N N N N 11.845 15.924 -0.763 -0.876 -0.802 -1.002 C07 YJ5 6  
YJ5 C08 C7  C 0 1 N N N N N N 11.591 15.393 0.661  0.507  -1.076 -1.536 C08 YJ5 7  
YJ5 C11 C8  C 0 1 N N N N N N 10.701 18.393 3.011  2.992  1.148  0.344  C11 YJ5 8  
YJ5 C12 C9  C 0 1 N N N N N N 11.141 18.612 4.465  3.344  2.605  0.040  C12 YJ5 9  
YJ5 C13 C10 C 0 1 N N N N N N 11.228 17.235 5.130  4.381  3.101  1.049  C13 YJ5 10 
YJ5 C14 C11 C 0 1 N N N N N N 9.862  16.571 5.158  4.732  4.559  0.745  C14 YJ5 11 
YJ5 C16 C12 C 0 1 N N N N N N 9.448  16.594 1.137  1.997  -1.503 0.474  C16 YJ5 12 
YJ5 C17 C13 C 0 1 N N N N N N 8.716  15.317 1.525  3.224  -2.259 -0.039 C17 YJ5 13 
YJ5 C18 C14 C 0 1 N N N N N N 7.323  15.418 0.913  3.738  -3.198 1.054  C18 YJ5 14 
YJ5 C19 C15 C 0 1 N N N N N N 7.010  16.838 0.419  4.965  -3.954 0.541  C19 YJ5 15 
YJ5 C20 C16 C 0 1 Y N N N N N 12.113 15.033 -1.781 -1.514 -1.751 -0.223 C20 YJ5 16 
YJ5 C21 C17 C 0 1 Y N N N N N 12.343 15.533 -3.069 -2.777 -1.503 0.274  C21 YJ5 17 
YJ5 N02 N1  N 0 1 N N N N N N 13.737 16.930 -5.433 -5.385 1.137  0.218  N02 YJ5 18 
YJ5 N09 N2  N 0 1 N N N N N N 10.889 16.432 1.407  1.505  -0.603 -0.573 N09 YJ5 19 
YJ5 O01 O1  O 0 1 N N N N N N 14.133 17.369 -6.691 -6.684 1.395  0.720  O01 YJ5 20 
YJ5 O15 O2  O 0 1 N N N N N N 12.754 17.167 2.493  1.563  1.404  -1.516 O15 YJ5 21 
YJ5 O22 O3  O 0 1 N N N N N N 11.954 18.347 -5.181 -5.332 -0.858 1.193  O22 YJ5 22 
YJ5 H1  H1  H 0 1 N N N N N N 11.978 18.839 -2.482 -3.253 1.592  -1.034 H1  YJ5 23 
YJ5 H2  H2  H 0 1 N N N N N N 11.641 17.976 -0.209 -0.997 1.134  -1.901 H2  YJ5 24 
YJ5 H3  H3  H 0 1 N N N N N N 10.974 14.483 0.616  0.631  -2.148 -1.690 H3  YJ5 25 
YJ5 H4  H4  H 0 1 N N N N N N 12.549 15.163 1.151  0.641  -0.554 -2.483 H4  YJ5 26 
YJ5 H5  H5  H 0 1 N N N N N N 10.778 19.347 2.468  2.583  1.075  1.352  H5  YJ5 27 
YJ5 H6  H6  H 0 1 N N N N N N 9.656  18.050 3.003  3.891  0.535  0.272  H6  YJ5 28 
YJ5 H7  H7  H 0 1 N N N N N N 12.124 19.104 4.490  3.753  2.678  -0.967 H7  YJ5 29 
YJ5 H8  H8  H 0 1 N N N N N N 10.404 19.237 4.991  2.445  3.218  0.112  H8  YJ5 30 
YJ5 H9  H9  H 0 1 N N N N N N 11.927 16.602 4.563  3.971  3.029  2.057  H9  YJ5 31 
YJ5 H10 H10 H 0 1 N N N N N N 11.594 17.353 6.160  5.280  2.488  0.978  H10 YJ5 32 
YJ5 H11 H11 H 0 1 N N N N N N 9.943  15.585 5.638  5.471  4.912  1.464  H11 YJ5 33 
YJ5 H12 H12 H 0 1 N N N N N N 9.161  17.199 5.727  5.142  4.631  -0.262 H12 YJ5 34 
YJ5 H13 H13 H 0 1 N N N N N N 9.493  16.449 4.129  3.834  5.172  0.817  H13 YJ5 35 
YJ5 H14 H14 H 0 1 N N N N N N 9.056  17.436 1.727  1.215  -2.215 0.738  H14 YJ5 36 
YJ5 H15 H15 H 0 1 N N N N N N 9.295  16.794 0.066  2.270  -0.921 1.354  H15 YJ5 37 
YJ5 H16 H16 H 0 1 N N N N N N 8.646  15.236 2.620  2.951  -2.841 -0.919 H16 YJ5 38 
YJ5 H17 H17 H 0 1 N N N N N N 9.245  14.439 1.126  4.006  -1.546 -0.303 H17 YJ5 39 
YJ5 H18 H18 H 0 1 N N N N N N 6.580  15.135 1.674  4.011  -2.616 1.934  H18 YJ5 40 
YJ5 H19 H19 H 0 1 N N N N N N 7.258  14.724 0.062  2.956  -3.910 1.318  H19 YJ5 41 
YJ5 H20 H20 H 0 1 N N N N N N 5.999  16.862 -0.013 4.692  -4.536 -0.339 H20 YJ5 42 
YJ5 H21 H21 H 0 1 N N N N N N 7.065  17.540 1.264  5.747  -3.242 0.278  H21 YJ5 43 
YJ5 H22 H22 H 0 1 N N N N N N 7.743  17.129 -0.348 5.331  -4.623 1.320  H22 YJ5 44 
YJ5 H23 H23 H 0 1 N N N N N N 12.145 13.971 -1.589 -1.020 -2.685 0.000  H23 YJ5 45 
YJ5 H24 H24 H 0 1 N N N N N N 12.556 14.848 -3.876 -3.272 -2.243 0.886  H24 YJ5 46 
YJ5 H25 H25 H 0 1 N N N N N N 14.271 16.206 -4.996 -4.937 1.799  -0.332 H25 YJ5 47 
YJ5 H26 H26 H 0 1 N N N N N N 13.553 18.063 -6.982 -7.042 2.256  0.462  H26 YJ5 48 
# 
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 
YJ5 O01 N02 SING N N 1  
YJ5 N02 C03 SING N N 2  
YJ5 O22 C03 DOUB N N 3  
YJ5 C03 C04 SING N N 4  
YJ5 C04 C21 DOUB Y N 5  
YJ5 C04 C05 SING Y N 6  
YJ5 C21 C20 SING Y N 7  
YJ5 C05 C06 DOUB Y N 8  
YJ5 C20 C07 DOUB Y N 9  
YJ5 C06 C07 SING Y N 10 
YJ5 C07 C08 SING N N 11 
YJ5 C19 C18 SING N N 12 
YJ5 C08 N09 SING N N 13 
YJ5 C18 C17 SING N N 14 
YJ5 C16 N09 SING N N 15 
YJ5 C16 C17 SING N N 16 
YJ5 N09 C10 SING N N 17 
YJ5 C10 O15 DOUB N N 18 
YJ5 C10 C11 SING N N 19 
YJ5 C11 C12 SING N N 20 
YJ5 C12 C13 SING N N 21 
YJ5 C13 C14 SING N N 22 
YJ5 C05 H1  SING N N 23 
YJ5 C06 H2  SING N N 24 
YJ5 C08 H3  SING N N 25 
YJ5 C08 H4  SING N N 26 
YJ5 C11 H5  SING N N 27 
YJ5 C11 H6  SING N N 28 
YJ5 C12 H7  SING N N 29 
YJ5 C12 H8  SING N N 30 
YJ5 C13 H9  SING N N 31 
YJ5 C13 H10 SING N N 32 
YJ5 C14 H11 SING N N 33 
YJ5 C14 H12 SING N N 34 
YJ5 C14 H13 SING N N 35 
YJ5 C16 H14 SING N N 36 
YJ5 C16 H15 SING N N 37 
YJ5 C17 H16 SING N N 38 
YJ5 C17 H17 SING N N 39 
YJ5 C18 H18 SING N N 40 
YJ5 C18 H19 SING N N 41 
YJ5 C19 H20 SING N N 42 
YJ5 C19 H21 SING N N 43 
YJ5 C19 H22 SING N N 44 
YJ5 C20 H23 SING N N 45 
YJ5 C21 H24 SING N N 46 
YJ5 N02 H25 SING N N 47 
YJ5 O01 H26 SING N N 48 
# 
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 
YJ5 SMILES           ACDLabs              12.01 "CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO"                                                                                     
YJ5 InChI            InChI                1.06  "InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)" 
YJ5 InChIKey         InChI                1.06  RUZXVBRXLWFADZ-UHFFFAOYSA-N                                                                                              
YJ5 SMILES_CANONICAL CACTVS               3.385 "CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC"                                                                                     
YJ5 SMILES           CACTVS               3.385 "CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)CCCC"                                                                                     
YJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO"                                                                                     
YJ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO"                                                                                     
# 
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 
YJ5 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide"         
YJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[butyl(pentanoyl)amino]methyl]-~{N}-oxidanyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YJ5 "Create component" 2023-02-06 RCSB 
YJ5 "Initial release"  2023-12-13 RCSB 
# 
