data_K27 # _chem_comp.id K27 _chem_comp.name "4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2009-05-06 _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 286.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K27 _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 2WHR _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 K27 C1 C1 C 0 1 N N N 9.936 -8.008 -35.597 -1.121 -2.066 0.318 C1 K27 1 K27 C5A C5A C 0 1 Y N N 7.240 -4.754 -35.540 -4.611 0.170 -0.379 C5A K27 2 K27 O10 O10 O 0 1 N N N 4.320 -2.495 -35.652 -7.603 2.310 0.123 O10 K27 3 K27 N9 N9 N 0 1 N N N 5.115 -3.636 -35.754 -6.427 1.556 0.358 N9 K27 4 K27 C8 C8 C 0 1 N N N 6.339 -3.577 -35.456 -5.838 0.956 -0.623 C8 K27 5 K27 C4 C4 C 0 1 Y N N 8.328 -4.814 -34.684 -3.957 -0.488 -1.427 C4 K27 6 K27 C3 C3 C 0 1 Y N N 9.183 -5.904 -34.735 -2.813 -1.211 -1.153 C3 K27 7 K27 N2 N2 N 1 1 Y N N 8.988 -6.892 -35.612 -2.338 -1.286 0.075 N2 K27 8 K27 C7 C7 C 0 1 Y N N 7.940 -6.868 -36.453 -2.923 -0.682 1.091 C7 K27 9 K27 C6 C6 C 0 1 Y N N 7.043 -5.797 -36.443 -4.067 0.067 0.907 C6 K27 10 K27 C2 C2 C 0 1 N N N 10.917 -7.881 -36.750 0.103 -1.161 0.164 C2 K27 11 K27 C5 C5 C 0 1 N N N 12.097 -8.825 -36.556 1.374 -1.975 0.418 C5 K27 12 K27 N8 N8 N 1 1 Y N N 13.107 -8.522 -37.571 2.546 -1.110 0.270 N8 K27 13 K27 C9 C9 C 0 1 Y N N 14.213 -7.864 -37.188 3.003 -0.468 1.327 C9 K27 14 K27 C10 C10 C 0 1 Y N N 15.206 -7.547 -38.110 4.106 0.359 1.233 C10 K27 15 K27 C11 C11 C 0 1 Y N N 15.039 -7.910 -39.440 4.738 0.508 -0.005 C11 K27 16 K27 C12 C12 C 0 1 Y N N 13.895 -8.610 -39.814 4.219 -0.192 -1.099 C12 K27 17 K27 C13 C13 C 0 1 Y N N 12.929 -8.904 -38.850 3.115 -1.001 -0.914 C13 K27 18 K27 C14 C14 C 0 1 N N N 16.116 -7.572 -40.428 5.923 1.384 -0.154 C14 K27 19 K27 N15 N15 N 0 1 N N N 16.312 -8.351 -41.494 6.518 1.515 -1.356 N15 K27 20 K27 O3 O3 O 0 1 N N N 16.765 -6.553 -40.245 6.359 1.985 0.808 O3 K27 21 K27 H11C H11C H 0 0 N N N 10.491 -7.999 -34.647 -1.147 -2.474 1.328 H11C K27 22 K27 H12C H12C H 0 0 N N N 9.381 -8.952 -35.701 -1.063 -2.882 -0.402 H12C K27 23 K27 H21C H21C H 0 0 N N N 10.404 -8.135 -37.689 0.129 -0.753 -0.846 H21C K27 24 K27 H22C H22C H 0 0 N N N 11.291 -6.847 -36.786 0.045 -0.345 0.884 H22C K27 25 K27 H8 H8 H 0 1 N N N 6.748 -2.633 -35.127 -6.241 1.029 -1.622 H8 K27 26 K27 H4 H4 H 0 1 N N N 8.509 -4.015 -33.980 -4.341 -0.431 -2.434 H4 K27 27 K27 H6 H6 H 0 1 N N N 6.207 -5.778 -37.127 -4.538 0.562 1.743 H6 K27 28 K27 H10 H10 H 0 1 N N N 4.139 -2.315 -34.737 -7.971 2.721 0.917 H10 K27 29 K27 H3 H3 H 0 1 N N N 10.020 -5.955 -34.055 -2.302 -1.722 -1.955 H3 K27 30 K27 H7 H7 H 0 1 N N N 7.790 -7.685 -37.143 -2.498 -0.771 2.080 H7 K27 31 K27 H51C H51C H 0 0 N N N 12.524 -8.685 -35.552 1.348 -2.384 1.428 H51C K27 32 K27 H52C H52C H 0 0 N N N 11.764 -9.869 -36.656 1.432 -2.792 -0.303 H52C K27 33 K27 H9 H9 H 0 1 N N N 14.333 -7.578 -36.154 2.508 -0.590 2.279 H9 K27 34 K27 H13 H13 H 0 1 N N N 12.035 -9.440 -39.131 2.710 -1.548 -1.752 H13 K27 35 K27 HA HA H 0 1 N N N 16.097 -7.024 -37.795 4.474 0.882 2.103 HA K27 36 K27 H12 H12 H 0 1 N N N 13.756 -8.922 -40.839 4.678 -0.104 -2.073 H12 K27 37 K27 H151 H151 H 0 0 N N N 17.064 -7.969 -42.030 6.169 1.035 -2.124 H151 K27 38 K27 H152 H152 H 0 0 N N N 15.794 -9.177 -41.718 7.294 2.088 -1.454 H152 K27 39 # 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 K27 C1 N2 SING N N 1 K27 C1 C2 SING N N 2 K27 C5A C8 SING N N 3 K27 C5A C4 SING Y N 4 K27 C5A C6 DOUB Y N 5 K27 O10 N9 SING N N 6 K27 N9 C8 DOUB N N 7 K27 C4 C3 DOUB Y N 8 K27 C3 N2 SING Y N 9 K27 N2 C7 DOUB Y E 10 K27 C7 C6 SING Y N 11 K27 C2 C5 SING N N 12 K27 C5 N8 SING N N 13 K27 N8 C9 SING Y N 14 K27 N8 C13 DOUB Y N 15 K27 C9 C10 DOUB Y N 16 K27 C10 C11 SING Y N 17 K27 C11 C12 DOUB Y N 18 K27 C11 C14 SING N N 19 K27 C12 C13 SING Y N 20 K27 C14 N15 SING N N 21 K27 C14 O3 DOUB N N 22 K27 C1 H11C SING N N 23 K27 C1 H12C SING N N 24 K27 C2 H21C SING N N 25 K27 C2 H22C SING N N 26 K27 C8 H8 SING N N 27 K27 C4 H4 SING N N 28 K27 C6 H6 SING N N 29 K27 O10 H10 SING N N 30 K27 C3 H3 SING N N 31 K27 C7 H7 SING N N 32 K27 C5 H51C SING N N 33 K27 C5 H52C SING N N 34 K27 C9 H9 SING N N 35 K27 C13 H13 SING N N 36 K27 C10 HA SING N N 37 K27 C12 H12 SING N N 38 K27 N15 H151 SING N N 39 K27 N15 H152 SING N N 40 # 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 K27 SMILES ACDLabs 10.04 "O=C(c1cc[n+](cc1)CCC[n+]2ccc(\C=N\O)cc2)N" K27 SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)/C=N/O)cc1" K27 SMILES CACTVS 3.352 "NC(=O)c1cc[n+](CCC[n+]2ccc(cc2)C=NO)cc1" K27 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1c[n+](ccc1\C=N\O)CCC[n+]2ccc(cc2)C(=O)N" K27 SMILES "OpenEye OEToolkits" 1.6.1 "c1c[n+](ccc1C=NO)CCC[n+]2ccc(cc2)C(=O)N" K27 InChI InChI 1.03 "InChI=1S/C15H16N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-12H,1,6-7H2,(H-,16,20)/p+2" K27 InChIKey InChI 1.03 KCCVYOKFPFWMQG-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 K27 "SYSTEMATIC NAME" ACDLabs 10.04 "4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium" K27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]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 K27 "Create component" 2009-05-06 EBI K27 "Modify aromatic_flag" 2011-06-04 RCSB K27 "Modify descriptor" 2011-06-04 RCSB #