data_K05
# 
_chem_comp.id                                    K05 
_chem_comp.name                                  "(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        336.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K05 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2I5J 
_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.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 
K05 N1    N1   N 0 1 N N N 46.400 -25.472 18.136 5.278  -2.236 -2.084 N1    K05 1  
K05 N2    N2   N 0 1 N N N 46.978 -24.794 19.068 6.049  -1.175 -2.420 N2    K05 2  
K05 C3    C3   C 0 1 N N N 46.411 -24.761 20.447 7.085  -1.369 -3.314 C3    K05 3  
K05 O3    O3   O 0 1 N N N 45.157 -25.528 20.772 7.368  -2.444 -3.837 O3    K05 4  
K05 "C1'" C1*  C 0 1 Y N N 47.086 -23.969 21.475 7.905  -0.169 -3.624 "C1'" K05 5  
K05 "C2'" C2*  C 0 1 Y N N 48.138 -22.960 21.187 9.218  -0.342 -4.011 "C2'" K05 6  
K05 "C3'" C3*  C 0 1 Y N N 48.747 -22.216 22.327 9.988  0.784  -4.302 "C3'" K05 7  
K05 "C4'" C4*  C 0 1 Y N N 48.341 -22.458 23.690 9.428  2.058  -4.198 "C4'" K05 8  
K05 "C5'" C5*  C 0 1 Y N N 47.301 -23.451 23.986 8.098  2.205  -3.804 "C5'" K05 9  
K05 "C6'" C6*  C 0 1 Y N N 46.704 -24.178 22.893 7.328  1.078  -3.513 "C6'" K05 10 
K05 OH3   OH3  O 0 1 N N N 48.955 -21.731 24.673 10.169 3.165  -4.479 OH3   K05 11 
K05 OH4   OH4  O 0 1 N N N 49.712 -21.279 22.155 11.286 0.628  -4.685 OH4   K05 12 
K05 C11   C11  C 0 1 N N N 46.673 -25.038 16.866 4.351  -1.972 -1.213 C11   K05 13 
K05 C12   C12  C 0 1 Y N N 46.119 -25.624 15.651 3.421  -2.990 -0.727 C12   K05 14 
K05 C13   C13  C 0 1 Y N N 45.232 -24.694 14.847 3.869  -4.310 -0.676 C13   K05 15 
K05 O13   O13  O 0 1 N N N 45.050 -23.424 15.373 5.133  -4.640 -1.066 O13   K05 16 
K05 C14   C14  C 0 1 Y N N 44.588 -25.198 13.568 3.023  -5.317 -0.221 C14   K05 17 
K05 C15   C15  C 0 1 Y N N 44.819 -26.527 13.079 1.724  -5.007 0.185  C15   K05 18 
K05 C25   C25  C 0 1 Y N N 45.658 -27.440 13.826 1.256  -3.684 0.140  C25   K05 19 
K05 C16   C16  C 0 1 Y N N 45.881 -28.803 13.301 -0.048 -3.354 0.545  C16   K05 20 
K05 C17   C17  C 0 1 Y N N 46.731 -29.734 14.041 -0.497 -2.034 0.494  C17   K05 21 
K05 C18   C18  C 0 1 Y N N 47.371 -29.283 15.284 0.350  -1.027 0.039  C18   K05 22 
K05 C19   C19  C 0 1 Y N N 47.196 -27.952 15.858 1.648  -1.337 -0.367 C19   K05 23 
K05 C29   C29  C 0 1 Y N N 46.366 -26.991 15.159 2.117  -2.660 -0.322 C29   K05 24 
K05 C10   C10  C 0 1 N N N 44.254 -22.420 14.770 6.148  -4.610 -0.065 C10   K05 25 
K05 HN2   HN2  H 0 1 N N N 47.815 -24.285 18.864 5.846  -0.284 -1.977 HN2   K05 26 
K05 "H2'" H2*  H 0 1 N N N 48.455 -22.769 20.172 9.659  -1.333 -4.094 "H2'" K05 27 
K05 "H5'" H5*  H 0 1 N N N 46.989 -23.634 25.004 7.656  3.194  -3.721 "H5'" K05 28 
K05 "H6'" H6*  H 0 1 N N N 45.942 -24.910 23.118 6.293  1.205  -3.207 "H6'" K05 29 
K05 HOH3  HOH3 H 0 0 N N N 49.097 -22.282 25.433 11.112 2.980  -4.345 HOH3  K05 30 
K05 HOH4  HOH4 H 0 0 N N N 49.781 -21.060 21.233 11.793 0.193  -3.983 HOH4  K05 31 
K05 H112  2H11 H 0 0 N N N 46.183 -24.053 16.869 4.233  -0.946 -0.803 H112  K05 32 
K05 H14   H14  H 0 1 N N N 43.939 -24.539 13.011 3.366  -6.347 -0.179 H14   K05 33 
K05 H15   H15  H 0 1 N N N 44.366 -26.847 12.152 1.080  -5.810 0.537  H15   K05 34 
K05 H16   H16  H 0 1 N N N 45.418 -29.110 12.375 -0.727 -4.125 0.904  H16   K05 35 
K05 H17   H17  H 0 1 N N N 46.886 -30.740 13.679 -1.508 -1.792 0.808  H17   K05 36 
K05 H18   H18  H 0 1 N N N 48.011 -29.979 15.806 -0.000 -0.000 -0.000 H18   K05 37 
K05 H19   H19  H 0 1 N N N 47.677 -27.688 16.788 2.278  -0.521 -0.715 H19   K05 38 
K05 H101  1H10 H 0 0 N N N 44.048 -21.626 15.503 7.126  -4.496 -0.540 H101  K05 39 
K05 H102  2H10 H 0 0 N N N 44.791 -21.994 13.909 6.118  -5.537 0.513  H102  K05 40 
K05 H103  3H10 H 0 0 N N N 43.305 -22.860 14.430 5.967  -3.762 0.599  H103  K05 41 
# 
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 
K05 N1    C11   DOUB N E 1  
K05 N1    N2    SING N N 2  
K05 N2    C3    SING N N 3  
K05 N2    HN2   SING N N 4  
K05 C3    O3    DOUB N N 5  
K05 C3    "C1'" SING N N 6  
K05 "C1'" "C2'" DOUB Y N 7  
K05 "C1'" "C6'" SING Y N 8  
K05 "C2'" "C3'" SING Y N 9  
K05 "C2'" "H2'" SING N N 10 
K05 "C3'" OH4   SING N N 11 
K05 "C3'" "C4'" DOUB Y N 12 
K05 "C4'" "C5'" SING Y N 13 
K05 "C4'" OH3   SING N N 14 
K05 "C5'" "C6'" DOUB Y N 15 
K05 "C5'" "H5'" SING N N 16 
K05 "C6'" "H6'" SING N N 17 
K05 OH3   HOH3  SING N N 18 
K05 OH4   HOH4  SING N N 19 
K05 C11   C12   SING N N 20 
K05 C11   H112  SING N N 21 
K05 C12   C13   DOUB Y N 22 
K05 C12   C29   SING Y N 23 
K05 C13   C14   SING Y N 24 
K05 C13   O13   SING N N 25 
K05 O13   C10   SING N N 26 
K05 C14   C15   DOUB Y N 27 
K05 C14   H14   SING N N 28 
K05 C15   C25   SING Y N 29 
K05 C15   H15   SING N N 30 
K05 C25   C16   DOUB Y N 31 
K05 C25   C29   SING Y N 32 
K05 C16   C17   SING Y N 33 
K05 C16   H16   SING N N 34 
K05 C17   C18   DOUB Y N 35 
K05 C17   H17   SING N N 36 
K05 C18   C19   SING Y N 37 
K05 C18   H18   SING N N 38 
K05 C19   C29   DOUB Y N 39 
K05 C19   H19   SING N N 40 
K05 C10   H101  SING N N 41 
K05 C10   H102  SING N N 42 
K05 C10   H103  SING N N 43 
# 
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 
K05 SMILES           ACDLabs              10.04 O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccccc2ccc3OC                                                                                                
K05 InChI            InChI                1.02b InChI=1/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+/f/h21H 
K05 InChIKey         InChI                1.02b TVOPERZEGKBKAY-RIGZGBMODR                                                                                                                
K05 SMILES_CANONICAL CACTVS               3.341 COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)c3                                                                                                
K05 SMILES           CACTVS               3.341 COc1ccc2ccccc2c1C=NNC(=O)c3ccc(O)c(O)c3                                                                                                  
K05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(c3)O)O                                                                                                
K05 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc2ccccc2c1C=NNC(=O)c3ccc(c(c3)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 
K05 "SYSTEMATIC NAME" ACDLabs              10.04 "3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide" 
K05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,4-dihydroxy-N-[(2-methoxynaphthalen-1-yl)methylideneamino]benzamide         
# 
