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 2011-06-04 _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 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" K05 InChI InChI 1.03 "InChI=1S/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+" K05 InChIKey InChI 1.03 TVOPERZEGKBKAY-RGVLZGJSSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K05 "Create component" 2006-08-25 RCSB K05 "Modify descriptor" 2011-06-04 RCSB #