data_VY9
# 
_chem_comp.id                                    VY9 
_chem_comp.name                                  "(3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-03 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        245.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VY9 
_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        8KIF 
_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 
VY9 C10 C1  C 0 1 N N N N N N 3.049  -1.502 38.016 -0.051 0.990  0.466  C10 VY9 1  
VY9 C13 C2  C 0 1 N N N N N N 0.898  -0.396 35.302 3.468  -0.377 -0.294 C13 VY9 2  
VY9 C15 C3  C 0 1 N N N N N N -0.716 -0.228 33.384 5.917  -0.854 -0.416 C15 VY9 3  
VY9 C11 C4  C 0 1 N N N N N N 2.407  -1.846 36.669 1.018  0.101  -0.172 C11 VY9 4  
VY9 C12 C5  C 0 1 N N N N N N 2.371  -0.644 35.708 2.399  0.512  0.344  C12 VY9 5  
VY9 C14 C6  C 0 1 N N N N N N 0.641  -0.777 33.834 4.848  0.035  0.222  C14 VY9 6  
VY9 C16 C7  C 0 1 N N N N N N -1.843 -1.049 34.000 7.297  -0.443 0.100  C16 VY9 7  
VY9 C02 C8  C 0 1 N N N N N N 3.160  -1.258 41.070 -2.262 2.915  -0.098 C02 VY9 8  
VY9 C03 C9  C 0 1 N N N N N N 3.549  -2.485 40.259 -2.486 1.546  0.491  C03 VY9 9  
VY9 C04 C10 C 0 1 N N S N N N 2.683  -2.607 39.011 -1.431 0.579  -0.050 C04 VY9 10 
VY9 C06 C11 C 0 1 N N N N N N 2.111  -4.943 39.039 -2.746 -1.412 -0.460 C06 VY9 11 
VY9 C07 C12 C 0 1 N N N N N N 1.998  -6.108 38.052 -2.935 -2.849 -0.049 C07 VY9 12 
VY9 N05 N1  N 0 1 N N N N N N 2.916  -3.914 38.384 -1.737 -0.784 0.404  N05 VY9 13 
VY9 O01 O1  O 0 1 N N N N N N 4.058  -0.537 41.588 -1.426 3.074  -0.955 O01 VY9 14 
VY9 O08 O2  O 0 1 N N N N N N 1.730  -5.850 36.845 -2.294 -3.304 0.869  O08 VY9 15 
VY9 O09 O3  O 0 1 N N N N N N 2.190  -7.297 38.448 -3.815 -3.625 -0.702 O09 VY9 16 
VY9 O17 O4  O 0 1 N N N N N N 1.940  -0.988 41.201 -2.991 3.957  0.331  O17 VY9 17 
VY9 H1  H1  H 0 1 N N N N N N 2.667  -0.535 38.375 -0.019 0.875  1.550  H1  VY9 18 
VY9 H2  H2  H 0 1 N N N N N N 4.142  -1.447 37.905 0.140  2.031  0.206  H2  VY9 19 
VY9 H3  H3  H 0 1 N N N N N N 0.244  -1.001 35.947 3.278  -1.418 -0.034 H3  VY9 20 
VY9 H4  H4  H 0 1 N N N N N N 0.665  0.670  35.440 3.436  -0.262 -1.378 H4  VY9 21 
VY9 H5  H5  H 0 1 N N N N N N -0.810 0.819  33.707 5.727  -1.895 -0.156 H5  VY9 22 
VY9 H6  H6  H 0 1 N N N N N N -0.785 -0.281 32.287 5.885  -0.739 -1.500 H6  VY9 23 
VY9 H7  H7  H 0 1 N N N N N N 2.985  -2.656 36.199 0.828  -0.940 0.089  H7  VY9 24 
VY9 H8  H8  H 0 1 N N N N N N 1.376  -2.187 36.846 0.987  0.216  -1.256 H8  VY9 25 
VY9 H9  H9  H 0 1 N N N N N N 2.774  0.247  36.211 2.430  0.398  1.428  H9  VY9 26 
VY9 H10 H10 H 0 1 N N N N N N 2.972  -0.864 34.813 2.589  1.554  0.084  H10 VY9 27 
VY9 H11 H11 H 0 1 N N N N N N 1.435  -0.351 33.202 5.038  1.076  -0.038 H11 VY9 28 
VY9 H12 H12 H 0 1 N N N N N N 0.642  -1.873 33.736 4.880  -0.080 1.306  H12 VY9 29 
VY9 H13 H13 H 0 1 N N N N N N -2.813 -0.647 33.671 8.059  -1.076 -0.355 H13 VY9 30 
VY9 H14 H14 H 0 1 N N N N N N -1.752 -2.097 33.677 7.488  0.598  -0.161 H14 VY9 31 
VY9 H15 H15 H 0 1 N N N N N N -1.778 -0.996 35.097 7.329  -0.558 1.183  H15 VY9 32 
VY9 H16 H16 H 0 1 N N N N N N 3.416  -3.384 40.879 -2.408 1.600  1.576  H16 VY9 33 
VY9 H17 H17 H 0 1 N N N N N N 4.604  -2.399 39.959 -3.479 1.190  0.215  H17 VY9 34 
VY9 H18 H18 H 0 1 N N N N N N 1.624  -2.506 39.291 -1.435 0.609  -1.140 H18 VY9 35 
VY9 H19 H19 H 0 1 N N N N N N 2.603  -5.277 39.965 -2.413 -1.371 -1.497 H19 VY9 36 
VY9 H20 H20 H 0 1 N N N N N N 1.112  -4.549 39.276 -3.692 -0.879 -0.360 H20 VY9 37 
VY9 H21 H21 H 0 1 N N N N N N 3.884  -4.151 38.466 -2.034 -0.786 1.368  H21 VY9 38 
VY9 H23 H23 H 0 1 N N N N N N 2.098  -7.894 37.715 -3.901 -4.540 -0.403 H23 VY9 39 
VY9 H24 H24 H 0 1 N N N N N N 1.844  -0.200 41.723 -2.811 4.816  -0.077 H24 VY9 40 
# 
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 
VY9 C02 O01 DOUB N N 1  
VY9 C04 C03 SING N N 2  
VY9 C06 N05 SING N N 3  
VY9 C07 C06 SING N N 4  
VY9 O08 C07 DOUB N N 5  
VY9 O09 C07 SING N N 6  
VY9 N05 C04 SING N N 7  
VY9 C10 C04 SING N N 8  
VY9 C11 C10 SING N N 9  
VY9 C12 C11 SING N N 10 
VY9 C13 C12 SING N N 11 
VY9 C14 C13 SING N N 12 
VY9 C15 C14 SING N N 13 
VY9 C16 C15 SING N N 14 
VY9 C03 C02 SING N N 15 
VY9 O17 C02 SING N N 16 
VY9 C10 H1  SING N N 17 
VY9 C10 H2  SING N N 18 
VY9 C13 H3  SING N N 19 
VY9 C13 H4  SING N N 20 
VY9 C15 H5  SING N N 21 
VY9 C15 H6  SING N N 22 
VY9 C11 H7  SING N N 23 
VY9 C11 H8  SING N N 24 
VY9 C12 H9  SING N N 25 
VY9 C12 H10 SING N N 26 
VY9 C14 H11 SING N N 27 
VY9 C14 H12 SING N N 28 
VY9 C16 H13 SING N N 29 
VY9 C16 H14 SING N N 30 
VY9 C16 H15 SING N N 31 
VY9 C03 H16 SING N N 32 
VY9 C03 H17 SING N N 33 
VY9 C04 H18 SING N N 34 
VY9 C06 H19 SING N N 35 
VY9 C06 H20 SING N N 36 
VY9 N05 H21 SING N N 37 
VY9 O09 H23 SING N N 38 
VY9 O17 H24 SING N N 39 
# 
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 
VY9 InChI            InChI                1.06  "InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(8-11(14)15)13-9-12(16)17/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17)" 
VY9 InChIKey         InChI                1.06  DKLSSPDDVJYWNG-UHFFFAOYSA-N                                                                          
VY9 SMILES_CANONICAL CACTVS               3.385 "CCCCCCC[C@@H](CC(O)=O)NCC(O)=O"                                                                     
VY9 SMILES           CACTVS               3.385 "CCCCCCC[CH](CC(O)=O)NCC(O)=O"                                                                       
VY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC[C@H](CC(=O)O)NCC(=O)O"                                                                      
VY9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(CC(=O)O)NCC(=O)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           VY9 
_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~{R})-3-(2-hydroxy-2-oxoethylamino)decanoic 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 
VY9 "Create component" 2023-09-03 PDBJ 
VY9 "Initial release"  2024-04-17 RCSB 
# 
