data_DLK
# 
_chem_comp.id                                    DLK 
_chem_comp.name                                  "2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-24 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        335.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DLK 
_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        6FKL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
DLK C12 C1  C 0 1 N N N 15.521 7.074 -27.373 -1.915 1.030  -0.517 C12 DLK 1  
DLK C13 C2  C 0 1 N N N 14.595 5.593 -22.520 1.636  -2.516 -1.027 C13 DLK 2  
DLK C14 C3  C 0 1 N N N 14.374 6.605 -23.631 1.243  -1.071 -0.858 C14 DLK 3  
DLK C15 C4  C 0 1 Y N N 12.553 7.704 -22.455 3.201  -0.146 0.124  C15 DLK 4  
DLK C01 C5  C 0 1 Y N N 17.215 5.682 -28.627 -4.110 0.318  0.394  C01 DLK 5  
DLK C02 C6  C 0 1 Y N N 17.919 4.501 -28.869 -4.674 0.486  1.645  C02 DLK 6  
DLK C03 C7  C 0 1 Y N N 18.655 4.331 -30.043 -6.008 0.829  1.761  C03 DLK 7  
DLK C04 C8  C 0 1 Y N N 18.687 5.349 -30.995 -6.778 1.002  0.626  C04 DLK 8  
DLK C05 C9  C 0 1 Y N N 17.988 6.533 -30.763 -6.214 0.834  -0.625 C05 DLK 9  
DLK C06 C10 C 0 1 Y N N 17.254 6.694 -29.586 -4.878 0.497  -0.741 C06 DLK 10 
DLK C07 C11 C 0 1 N N N 16.429 5.842 -27.352 -2.655 -0.056 0.268  C07 DLK 11 
DLK C08 C12 C 0 1 N N N 17.339 5.940 -26.121 -2.532 -1.388 -0.475 C08 DLK 12 
DLK C09 C13 C 0 1 N N N 16.484 6.002 -24.883 -1.076 -1.745 -0.626 C09 DLK 13 
DLK C10 C14 C 0 1 N N S 15.217 6.552 -24.850 -0.096 -0.726 -0.717 C10 DLK 14 
DLK C11 C15 C 0 1 N N N 14.693 7.115 -26.114 -0.467 0.640  -0.668 C11 DLK 15 
DLK C16 C16 C 0 1 Y N N 11.185 7.619 -22.748 3.162  -1.090 1.140  C16 DLK 16 
DLK C17 C17 C 0 1 Y N N 10.226 7.806 -21.757 4.166  -1.123 2.090  C17 DLK 17 
DLK C18 C18 C 0 1 Y N N 10.624 8.087 -20.449 5.210  -0.218 2.030  C18 DLK 18 
DLK C19 C19 C 0 1 Y N N 11.977 8.178 -20.128 5.255  0.725  1.020  C19 DLK 19 
DLK C20 C20 C 0 1 Y N N 12.941 7.988 -21.124 4.254  0.765  0.064  C20 DLK 20 
DLK C21 C21 C 0 1 N N N 14.642 8.150 -19.426 5.406  2.594  -0.928 C21 DLK 21 
DLK N01 N1  N 0 1 N N N 13.449 7.504 -23.521 2.189  -0.114 -0.842 N01 DLK 22 
DLK O01 O1  O 0 1 N N N 13.581 7.638 -26.225 0.385  1.500  -0.746 O01 DLK 23 
DLK O02 O2  O 0 1 N N N 17.114 5.449 -23.819 -0.741 -2.911 -0.668 O02 DLK 24 
DLK O03 O3  O 0 1 N N N 14.283 8.079 -20.803 4.297  1.692  -0.930 O03 DLK 25 
DLK H1  H1  H 0 1 N N N 16.138 7.982 -27.435 -2.367 1.137  -1.503 H1  DLK 26 
DLK H2  H2  H 0 1 N N N 14.855 7.023 -28.247 -1.983 1.976  0.019  H2  DLK 27 
DLK H3  H3  H 0 1 N N N 13.884 5.784 -21.702 2.709  -2.582 -1.207 H3  DLK 28 
DLK H4  H4  H 0 1 N N N 14.438 4.578 -22.913 1.384  -3.069 -0.123 H4  DLK 29 
DLK H5  H5  H 0 1 N N N 15.623 5.684 -22.141 1.098  -2.941 -1.875 H5  DLK 30 
DLK H6  H6  H 0 1 N N N 17.894 3.707 -28.137 -4.072 0.351  2.532  H6  DLK 31 
DLK H7  H7  H 0 1 N N N 19.198 3.413 -30.213 -6.449 0.960  2.738  H7  DLK 32 
DLK H8  H8  H 0 1 N N N 19.250 5.221 -31.908 -7.822 1.265  0.717  H8  DLK 33 
DLK H9  H9  H 0 1 N N N 18.014 7.327 -31.495 -6.815 0.969  -1.511 H9  DLK 34 
DLK H10 H10 H 0 1 N N N 16.711 7.612 -29.416 -4.437 0.366  -1.718 H10 DLK 35 
DLK H11 H11 H 0 1 N N N 15.791 4.955 -27.229 -2.216 -0.150 1.261  H11 DLK 36 
DLK H12 H12 H 0 1 N N N 17.992 5.056 -26.074 -3.041 -2.168 0.092  H12 DLK 37 
DLK H13 H13 H 0 1 N N N 17.955 6.849 -26.189 -2.988 -1.298 -1.461 H13 DLK 38 
DLK H14 H14 H 0 1 N N N 10.870 7.405 -23.759 2.348  -1.797 1.190  H14 DLK 39 
DLK H15 H15 H 0 1 N N N 9.176  7.734 -21.999 4.135  -1.858 2.881  H15 DLK 40 
DLK H16 H16 H 0 1 N N N 9.879  8.235 -19.681 5.992  -0.248 2.774  H16 DLK 41 
DLK H17 H17 H 0 1 N N N 12.280 8.394 -19.114 6.071  1.431  0.977  H17 DLK 42 
DLK H18 H18 H 0 1 N N N 15.736 8.218 -19.335 5.411  3.162  0.002  H18 DLK 43 
DLK H19 H19 H 0 1 N N N 14.180 9.039 -18.972 6.334  2.029  -1.014 H19 DLK 44 
DLK H20 H20 H 0 1 N N N 14.286 7.247 -18.907 5.319  3.278  -1.772 H20 DLK 45 
DLK H22 H22 H 0 1 N N N 13.360 8.136 -24.291 2.170  0.598  -1.500 H22 DLK 46 
# 
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 
DLK C04 C05 DOUB Y N 1  
DLK C04 C03 SING Y N 2  
DLK C05 C06 SING Y N 3  
DLK C03 C02 DOUB Y N 4  
DLK C06 C01 DOUB Y N 5  
DLK C02 C01 SING Y N 6  
DLK C01 C07 SING N N 7  
DLK C12 C07 SING N N 8  
DLK C12 C11 SING N N 9  
DLK C07 C08 SING N N 10 
DLK O01 C11 DOUB N N 11 
DLK C08 C09 SING N N 12 
DLK C11 C10 SING N N 13 
DLK C09 C10 SING N N 14 
DLK C09 O02 DOUB N N 15 
DLK C10 C14 DOUB N N 16 
DLK C14 N01 SING N N 17 
DLK C14 C13 SING N N 18 
DLK N01 C15 SING N N 19 
DLK C16 C15 DOUB Y N 20 
DLK C16 C17 SING Y N 21 
DLK C15 C20 SING Y N 22 
DLK C17 C18 DOUB Y N 23 
DLK C20 O03 SING N N 24 
DLK C20 C19 DOUB Y N 25 
DLK O03 C21 SING N N 26 
DLK C18 C19 SING Y N 27 
DLK C12 H1  SING N N 28 
DLK C12 H2  SING N N 29 
DLK C13 H3  SING N N 30 
DLK C13 H4  SING N N 31 
DLK C13 H5  SING N N 32 
DLK C02 H6  SING N N 33 
DLK C03 H7  SING N N 34 
DLK C04 H8  SING N N 35 
DLK C05 H9  SING N N 36 
DLK C06 H10 SING N N 37 
DLK C07 H11 SING N N 38 
DLK C08 H12 SING N N 39 
DLK C08 H13 SING N N 40 
DLK C16 H14 SING N N 41 
DLK C17 H15 SING N N 42 
DLK C18 H16 SING N N 43 
DLK C19 H17 SING N N 44 
DLK C21 H18 SING N N 45 
DLK C21 H19 SING N N 46 
DLK C21 H20 SING N N 47 
DLK N01 H22 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 
DLK InChI            InChI                1.03  "InChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,22H,12-13H2,1-2H3/b21-14-/t16-/m0/s1" 
DLK InChIKey         InChI                1.03  VBDYUYVCODLQFF-AKGOGDBKSA-N                                                                                                                    
DLK SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1N[C](C)=[C@@]2C(=O)C[CH](CC2=O)c3ccccc3"                                                                                            
DLK SMILES           CACTVS               3.385 "COc1ccccc1N[C](C)=[C]2C(=O)C[CH](CC2=O)c3ccccc3"                                                                                              
DLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=C1C(=O)CC(CC1=O)c2ccccc2)Nc3ccccc3OC"                                                                                                     
DLK SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=C1C(=O)CC(CC1=O)c2ccccc2)Nc3ccccc3OC"                                                                                                     
# 
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 
DLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-[(2-methoxyphenyl)amino]ethylidene]-5-phenyl-cyclohexane-1,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DLK "Create component"   2018-01-24 RCSB 
DLK "Other modification" 2018-03-14 EBI  
DLK "Initial release"    2018-03-21 RCSB 
# 
