data_H06 # _chem_comp.id H06 _chem_comp.name "(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 267.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H06 _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 3A81 _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.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 H06 O O O 0 1 N N N -3.404 -20.405 13.605 2.361 1.757 0.002 O H06 1 H06 C1 C1 C 0 1 N N N -2.078 -13.557 18.415 -6.040 0.304 0.002 C1 H06 2 H06 N1 N1 N 0 1 N N N -1.692 -12.344 18.418 -6.933 -0.645 0.001 N1 H06 3 H06 C2 C2 C 0 1 Y N N -1.836 -14.441 17.230 -4.600 -0.036 0.001 C2 H06 4 H06 N2 N2 N 0 1 N N N -2.732 -14.058 19.466 -6.437 1.624 -0.002 N2 H06 5 H06 C3 C3 C 0 1 Y N N -2.042 -15.813 17.358 -4.199 -1.374 0.000 C3 H06 6 H06 N3 N3 N 0 1 N N N -2.054 -18.046 13.732 0.423 -0.067 0.001 N3 H06 7 H06 C4 C4 C 0 1 Y N N -1.835 -16.656 16.266 -2.860 -1.691 -0.000 C4 H06 8 H06 N4 N4 N 0 1 N N N -1.946 -18.923 12.729 1.787 -0.388 -0.000 N4 H06 9 H06 C5 C5 C 0 1 Y N N -1.424 -16.144 15.038 -1.901 -0.673 0.001 C5 H06 10 H06 N5 N5 N 0 1 Y N N -2.527 -23.188 10.587 5.845 -1.382 -0.002 N5 H06 11 H06 C6 C6 C 0 1 N N N -1.221 -17.079 13.896 -0.467 -1.012 -0.000 C6 H06 12 H06 C7 C7 C 0 1 N N N -2.636 -20.078 12.706 2.711 0.593 0.001 C7 H06 13 H06 C8 C8 C 0 1 Y N N -2.462 -21.003 11.528 4.149 0.253 -0.000 C8 H06 14 H06 C9 C9 C 0 1 Y N N -2.688 -22.377 11.652 4.564 -1.080 -0.001 C9 H06 15 H06 C10 C10 C 0 1 Y N N -2.147 -22.730 9.387 6.781 -0.452 -0.001 C10 H06 16 H06 C11 C11 C 0 1 Y N N -1.912 -21.366 9.201 6.452 0.892 0.001 C11 H06 17 H06 C12 C12 C 0 1 Y N N -2.072 -20.497 10.286 5.119 1.263 0.001 C12 H06 18 H06 C13 C13 C 0 1 Y N N -1.213 -14.766 14.908 -2.304 0.666 0.001 C13 H06 19 H06 C14 C14 C 0 1 Y N N -1.418 -13.916 16.003 -3.643 0.981 -0.004 C14 H06 20 H06 HN1 HN1 H 0 1 N N N -1.940 -11.874 19.265 -7.877 -0.422 0.002 HN1 H06 21 H06 HN2 HN2 H 0 1 N N N -3.050 -15.006 19.452 -7.380 1.847 -0.006 HN2 H06 22 H06 HN2A HN2A H 0 0 N N N -2.904 -13.485 20.267 -5.771 2.330 -0.002 HN2A H06 23 H06 H3 H3 H 0 1 N N N -2.362 -16.224 18.304 -4.940 -2.159 -0.000 H3 H06 24 H06 H4 H4 H 0 1 N N N -1.995 -17.719 16.374 -2.550 -2.726 -0.000 H4 H06 25 H06 HN4 HN4 H 0 1 N N N -1.331 -18.713 11.969 2.066 -1.317 -0.001 HN4 H06 26 H06 H6 H6 H 0 1 N N N -0.390 -16.948 13.218 -0.156 -2.046 -0.001 H6 H06 27 H06 H9 H9 H 0 1 N N N -2.992 -22.790 12.603 3.827 -1.870 -0.003 H9 H06 28 H06 H10 H10 H 0 1 N N N -2.022 -23.416 8.562 7.820 -0.744 -0.000 H10 H06 29 H06 H11 H11 H 0 1 N N N -1.612 -20.988 8.235 7.228 1.643 0.002 H11 H06 30 H06 H12 H12 H 0 1 N N N -1.895 -19.439 10.163 4.834 2.305 0.002 H12 H06 31 H06 H13 H13 H 0 1 N N N -0.891 -14.357 13.961 -1.564 1.452 0.002 H13 H06 32 H06 H14 H14 H 0 1 N N N -1.253 -12.854 15.899 -3.954 2.015 -0.007 H14 H06 33 # 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 H06 O C7 DOUB N N 1 H06 C1 N1 DOUB N N 2 H06 C1 C2 SING N N 3 H06 C1 N2 SING N N 4 H06 C2 C3 DOUB Y N 5 H06 C2 C14 SING Y N 6 H06 C3 C4 SING Y N 7 H06 N3 N4 SING N N 8 H06 N3 C6 DOUB N N 9 H06 C4 C5 DOUB Y N 10 H06 N4 C7 SING N N 11 H06 C5 C6 SING N N 12 H06 C5 C13 SING Y E 13 H06 N5 C9 DOUB Y N 14 H06 N5 C10 SING Y N 15 H06 C7 C8 SING N N 16 H06 C8 C9 SING Y N 17 H06 C8 C12 DOUB Y N 18 H06 C10 C11 DOUB Y N 19 H06 C11 C12 SING Y N 20 H06 C13 C14 DOUB Y N 21 H06 N1 HN1 SING N N 22 H06 N2 HN2 SING N N 23 H06 N2 HN2A SING N N 24 H06 C3 H3 SING N N 25 H06 C4 H4 SING N N 26 H06 N4 HN4 SING N N 27 H06 C6 H6 SING N N 28 H06 C9 H9 SING N N 29 H06 C10 H10 SING N N 30 H06 C11 H11 SING N N 31 H06 C12 H12 SING N N 32 H06 C13 H13 SING N N 33 H06 C14 H14 SING N N 34 # 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 H06 SMILES ACDLabs 11.02 "O=C(N\N=C\c1ccc(C(=[N@H])N)cc1)c2cccnc2" H06 SMILES_CANONICAL CACTVS 3.352 "NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2" H06 SMILES CACTVS 3.352 "NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2" H06 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N" H06 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N" H06 InChI InChI 1.03 "InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+" H06 InChIKey InChI 1.03 DDBLYJHCQJAIJN-QGMBQPNBSA-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 H06 "SYSTEMATIC NAME" ACDLabs 11.02 "4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide" H06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(E)-(4-carbamimidoylphenyl)methylideneamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H06 "Create component" 2009-10-13 PDBJ H06 "Modify aromatic_flag" 2011-06-04 RCSB H06 "Modify descriptor" 2011-06-04 RCSB #