data_HI6 # _chem_comp.id HI6 _chem_comp.name "4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2006-05-15 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 288.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HI6 _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 2GYU _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 HI6 O3 O3 O 0 1 N N N 37.922 18.425 9.720 6.552 0.432 1.088 O3 HI6 1 HI6 C14 C14 C 0 1 N N N 37.961 19.507 10.260 5.972 0.270 0.033 C14 HI6 2 HI6 N4 N4 N 0 1 N N N 38.950 19.832 11.094 6.624 0.460 -1.131 N4 HI6 3 HI6 C11 C11 C 0 1 Y N N 36.846 20.453 9.935 4.548 -0.138 0.026 C11 HI6 4 HI6 C10 C10 C 0 1 Y N N 36.562 21.620 10.656 3.852 -0.341 1.222 C10 HI6 5 HI6 C9 C9 C 0 1 Y N N 35.482 22.412 10.252 2.525 -0.720 1.169 C9 HI6 6 HI6 N3 N3 N 1 1 Y N N 34.734 22.032 9.193 1.915 -0.891 0.013 N3 HI6 7 HI6 C13 C13 C 0 1 Y N N 35.006 20.921 8.493 2.533 -0.710 -1.137 C13 HI6 8 HI6 C12 C12 C 0 1 Y N N 36.067 20.110 8.847 3.860 -0.325 -1.177 C12 HI6 9 HI6 C8 C8 C 0 1 N N N 33.617 22.821 8.676 0.507 -1.294 0.006 C8 HI6 10 HI6 O2 O2 O 0 1 N N N 32.769 23.375 9.651 -0.322 -0.129 0.008 O2 HI6 11 HI6 C7 C7 C 0 1 N N N 31.445 23.340 9.127 -1.676 -0.586 0.001 C7 HI6 12 HI6 N2 N2 N 1 1 Y N N 30.704 22.412 9.951 -2.580 0.567 0.003 N2 HI6 13 HI6 C2 C2 C 0 1 Y N N 30.686 21.103 9.623 -3.892 0.361 -0.008 C2 HI6 14 HI6 C1 C1 C 0 1 N N N 31.411 20.577 8.422 -4.417 -1.020 -0.016 C1 HI6 15 HI6 N1 N1 N 0 1 N N N 31.171 20.863 7.206 -5.694 -1.226 -0.017 N1 HI6 16 HI6 O1 O1 O 0 1 N N N 31.946 20.271 6.223 -6.197 -2.549 -0.025 O1 HI6 17 HI6 C3 C3 C 0 1 Y N N 30.001 20.199 10.449 -4.778 1.439 -0.002 C3 HI6 18 HI6 C4 C4 C 0 1 Y N N 29.330 20.673 11.579 -4.270 2.726 0.005 C4 HI6 19 HI6 C5 C5 C 0 1 Y N N 29.368 22.037 11.880 -2.893 2.895 0.012 C5 HI6 20 HI6 C6 C6 C 0 1 Y N N 30.075 22.894 11.038 -2.072 1.781 0.010 C6 HI6 21 HI6 HN41 1HN4 H 0 0 N N N 39.706 19.218 11.323 7.557 0.727 -1.126 HN41 HI6 22 HI6 HN42 2HN4 H 0 0 N N N 38.854 20.755 11.466 6.162 0.326 -1.973 HN42 HI6 23 HI6 H10 H10 H 0 1 N N N 37.165 21.903 11.507 4.346 -0.203 2.173 H10 HI6 24 HI6 H9 H9 H 0 1 N N N 35.247 23.322 10.784 1.980 -0.880 2.088 H9 HI6 25 HI6 H13 H13 H 0 1 N N N 34.391 20.658 7.645 1.995 -0.861 -2.061 H13 HI6 26 HI6 H12 H12 H 0 1 N N N 36.285 19.218 8.279 4.360 -0.178 -2.123 H12 HI6 27 HI6 H81 1H8 H 0 1 N N N 32.997 22.128 8.088 0.302 -1.884 -0.887 H81 HI6 28 HI6 H82 2H8 H 0 1 N N N 34.040 23.652 8.093 0.296 -1.891 0.893 H82 HI6 29 HI6 H71 1H7 H 0 1 N N N 31.443 23.025 8.073 -1.852 -1.185 -0.892 H71 HI6 30 HI6 H72 2H7 H 0 1 N N N 30.988 24.340 9.167 -1.859 -1.193 0.888 H72 HI6 31 HI6 H1 H1 H 0 1 N N N 32.219 19.885 8.607 -3.735 -1.857 -0.021 H1 HI6 32 HI6 HO1 HO1 H 0 1 N N N 31.420 20.135 5.443 -7.162 -2.481 -0.025 HO1 HI6 33 HI6 H3 H3 H 0 1 N N N 29.993 19.145 10.213 -5.845 1.271 -0.007 H3 HI6 34 HI6 H4 H4 H 0 1 N N N 28.786 19.990 12.215 -4.931 3.580 0.007 H4 HI6 35 HI6 H5 H5 H 0 1 N N N 28.858 22.421 12.751 -2.465 3.887 0.018 H5 HI6 36 HI6 H6 H6 H 0 1 N N N 30.118 23.950 11.259 -1.000 1.910 0.015 H6 HI6 37 # # 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 HI6 O3 C14 DOUB N N 1 HI6 C14 N4 SING N N 2 HI6 C14 C11 SING N N 3 HI6 N4 HN41 SING N N 4 HI6 N4 HN42 SING N N 5 HI6 C11 C10 SING Y N 6 HI6 C11 C12 DOUB Y N 7 HI6 C10 C9 DOUB Y N 8 HI6 C10 H10 SING N N 9 HI6 C9 N3 SING Y N 10 HI6 C9 H9 SING N N 11 HI6 N3 C13 DOUB Y N 12 HI6 N3 C8 SING N N 13 HI6 C13 C12 SING Y N 14 HI6 C13 H13 SING N N 15 HI6 C12 H12 SING N N 16 HI6 C8 O2 SING N N 17 HI6 C8 H81 SING N N 18 HI6 C8 H82 SING N N 19 HI6 O2 C7 SING N N 20 HI6 C7 N2 SING N N 21 HI6 C7 H71 SING N N 22 HI6 C7 H72 SING N N 23 HI6 N2 C2 SING Y N 24 HI6 N2 C6 DOUB Y N 25 HI6 C2 C1 SING N N 26 HI6 C2 C3 DOUB Y N 27 HI6 C1 N1 DOUB N E 28 HI6 C1 H1 SING N N 29 HI6 N1 O1 SING N N 30 HI6 O1 HO1 SING N N 31 HI6 C3 C4 SING Y N 32 HI6 C3 H3 SING N N 33 HI6 C4 C5 DOUB Y N 34 HI6 C4 H4 SING N N 35 HI6 C5 C6 SING Y N 36 HI6 C5 H5 SING N N 37 HI6 C6 H6 SING N N 38 # # 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 HI6 SMILES ACDLabs 10.04 "O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2\C=N\O" HI6 SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1" HI6 SMILES CACTVS 3.341 "NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)cc1" HI6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(=O)N" HI6 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)C(=O)N" HI6 InChI InChI 1.03 "InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2" HI6 InChIKey InChI 1.03 FJZDLOMCEPUCII-UHFFFAOYSA-P # # 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 HI6 "SYSTEMATIC NAME" ACDLabs 10.04 "4-carbamoyl-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium" HI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-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 HI6 "Create component" 2006-05-15 RCSB HI6 "Modify descriptor" 2011-06-04 RCSB HI6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HI6 _pdbx_chem_comp_synonyms.name "1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##