data_HBP # _chem_comp.id HBP _chem_comp.name "1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2001-07-02 _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 342.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBP _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 2GYV _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 HBP C1 C1 C 0 1 N N N 13.385 -9.689 -37.054 3.671 -0.763 1.143 C1 HBP 1 HBP C5 C5 C 0 1 N N N 11.266 -9.175 -35.781 1.224 -0.256 1.143 C5 HBP 2 HBP O10 O10 O 0 1 N N N 12.861 -13.359 -36.063 5.381 3.734 0.073 O10 HBP 3 HBP N9 N9 N 0 1 N N N 13.231 -12.306 -36.893 5.783 2.418 -0.261 N9 HBP 4 HBP C8A C8A C 0 1 N N N 13.714 -12.474 -38.044 5.113 1.405 0.183 C8A HBP 5 HBP C7 C7 C 0 1 Y N N 14.076 -11.276 -38.850 5.532 0.032 -0.165 C7 HBP 6 HBP C6 C6 C 0 1 Y N N 14.581 -11.502 -40.128 6.653 -0.165 -0.972 C6 HBP 7 HBP C4 C4 C 0 1 Y N N 14.791 -9.143 -40.465 6.281 -2.511 -0.789 C4 HBP 8 HBP C3 C3 C 0 1 Y N N 14.281 -8.956 -39.179 5.181 -2.243 0.006 C3 HBP 9 HBP N2 N2 N 1 1 Y N N 13.928 -9.999 -38.392 4.843 -1.004 0.297 N2 HBP 10 HBP C2 C2 C 0 1 N N N 11.925 -9.253 -37.153 2.448 -0.508 0.260 C2 HBP 11 HBP C5A C5A C 0 1 Y N N 14.939 -10.433 -40.942 7.033 -1.458 -1.289 C5A HBP 12 HBP C8 C8 C 0 1 N N N 10.611 -7.823 -35.466 0.002 -0.001 0.259 C8 HBP 13 HBP C11 C11 C 0 1 N N N 9.105 -7.855 -35.742 -1.222 0.251 1.142 C11 HBP 14 HBP C14 C14 C 0 1 N N N 8.386 -6.549 -35.410 -2.445 0.506 0.259 C14 HBP 15 HBP C17 C17 C 0 1 N N N 6.905 -6.602 -35.804 -3.668 0.758 1.142 C17 HBP 16 HBP N20 N20 N 1 1 Y N N 6.371 -5.280 -36.183 -4.839 1.003 0.296 N20 HBP 17 HBP C21 C21 C 0 1 Y N N 5.863 -5.078 -37.408 -5.177 2.243 0.009 C21 HBP 18 HBP C22 C22 C 0 1 Y N N 5.360 -3.823 -37.789 -6.276 2.515 -0.786 C22 HBP 19 HBP C23 C23 C 0 1 Y N N 5.363 -2.757 -36.894 -7.030 1.464 -1.287 C23 HBP 20 HBP C24 C24 C 0 1 Y N N 5.889 -2.995 -35.627 -6.654 0.170 -0.971 C24 HBP 21 HBP C25 C25 C 0 1 Y N N 6.385 -4.267 -35.312 -5.531 -0.032 -0.168 C25 HBP 22 HBP C26 C26 C 0 1 N N N 6.952 -4.543 -33.991 -5.115 -1.406 0.179 C26 HBP 23 HBP N27 N27 N 0 1 N N N 7.024 -3.689 -33.095 -5.791 -2.417 -0.261 N27 HBP 24 HBP O28 O28 O 0 1 N N N 7.584 -4.159 -31.926 -5.392 -3.734 0.071 O28 HBP 25 HBP H1A H1A H 0 1 N N N 13.450 -10.587 -36.423 3.490 -1.636 1.770 H1A HBP 26 HBP H1B H1B H 0 1 N N N 13.971 -8.868 -36.615 3.851 0.107 1.774 H1B HBP 27 HBP H6 H6 H 0 1 N N N 10.483 -9.947 -35.739 1.043 -1.129 1.770 H6 HBP 28 HBP H7 H7 H 0 1 N N N 12.064 -9.320 -35.038 1.405 0.614 1.774 H7 HBP 29 HBP H10A AH10 H 0 0 N N N 12.777 -14.153 -36.577 6.008 4.335 -0.354 H10A HBP 30 HBP H8 H8 H 0 1 N N N 13.863 -13.468 -38.439 4.246 1.563 0.807 H8 HBP 31 HBP H6A H6A H 0 1 N N N 14.695 -12.513 -40.489 7.215 0.678 -1.345 H6A HBP 32 HBP H4A H4A H 0 1 N N N 15.065 -8.296 -41.076 6.551 -3.531 -1.019 H4A HBP 33 HBP H3A H3A H 0 1 N N N 14.165 -7.951 -38.802 4.593 -3.061 0.396 H3A HBP 34 HBP H4 H4 H 0 1 N N N 11.884 -8.259 -37.622 2.268 -1.378 -0.372 H4 HBP 35 HBP H3 H3 H 0 1 N N N 11.383 -9.999 -37.753 2.629 0.365 -0.368 H3 HBP 36 HBP H5 H5 H 0 1 N N N 15.328 -10.608 -41.934 7.896 -1.643 -1.912 H5 HBP 37 HBP H10 H10 H 0 1 N N N 10.773 -7.589 -34.403 0.183 0.872 -0.368 H10 HBP 38 HBP H9 H9 H 0 1 N N N 11.066 -7.057 -36.111 -0.179 -0.871 -0.372 H9 HBP 39 HBP H12 H12 H 0 1 N N N 8.960 -8.060 -36.813 -1.403 -0.622 1.770 H12 HBP 40 HBP H13 H13 H 0 1 N N N 8.676 -8.632 -35.093 -1.042 1.121 1.774 H13 HBP 41 HBP H15 H15 H 0 1 N N N 8.457 -6.372 -34.327 -2.264 1.379 -0.368 H15 HBP 42 HBP H16 H16 H 0 1 N N N 8.865 -5.738 -35.978 -2.625 -0.364 -0.372 H16 HBP 43 HBP H18 H18 H 0 1 N N N 6.798 -7.280 -36.664 -3.849 -0.115 1.769 H18 HBP 44 HBP H19 H19 H 0 1 N N N 6.338 -6.954 -34.929 -3.488 1.628 1.773 H19 HBP 45 HBP H21 H21 H 0 1 N N N 5.840 -5.895 -38.114 -4.588 3.059 0.401 H21 HBP 46 HBP H22 H22 H 0 1 N N N 4.967 -3.684 -38.785 -6.544 3.535 -1.015 H22 HBP 47 HBP H23 H23 H 0 1 N N N 4.974 -1.788 -37.170 -7.893 1.651 -1.910 H23 HBP 48 HBP H24 H24 H 0 1 N N N 5.915 -2.204 -34.892 -7.219 -0.672 -1.344 H24 HBP 49 HBP H26 H26 H 0 1 N N N 7.325 -5.536 -33.787 -4.247 -1.567 0.801 H26 HBP 50 HBP H28 H28 H 0 1 N N N 8.520 -4.267 -32.044 -6.022 -4.332 -0.353 H28 HBP 51 # 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 HBP C1 N2 SING N N 1 HBP C1 C2 SING N N 2 HBP C1 H1A SING N N 3 HBP C1 H1B SING N N 4 HBP C5 C2 SING N N 5 HBP C5 C8 SING N N 6 HBP C5 H6 SING N N 7 HBP C5 H7 SING N N 8 HBP O10 N9 SING N N 9 HBP O10 H10A SING N N 10 HBP N9 C8A DOUB N E 11 HBP C8A C7 SING N N 12 HBP C8A H8 SING N N 13 HBP C7 C6 DOUB Y N 14 HBP C7 N2 SING Y N 15 HBP C6 C5A SING Y N 16 HBP C6 H6A SING N N 17 HBP C4 C3 SING Y N 18 HBP C4 C5A DOUB Y N 19 HBP C4 H4A SING N N 20 HBP C3 N2 DOUB Y N 21 HBP C3 H3A SING N N 22 HBP C2 H4 SING N N 23 HBP C2 H3 SING N N 24 HBP C5A H5 SING N N 25 HBP C8 C11 SING N N 26 HBP C8 H10 SING N N 27 HBP C8 H9 SING N N 28 HBP C11 C14 SING N N 29 HBP C11 H12 SING N N 30 HBP C11 H13 SING N N 31 HBP C14 C17 SING N N 32 HBP C14 H15 SING N N 33 HBP C14 H16 SING N N 34 HBP C17 N20 SING N N 35 HBP C17 H18 SING N N 36 HBP C17 H19 SING N N 37 HBP N20 C21 SING Y N 38 HBP N20 C25 DOUB Y N 39 HBP C21 C22 DOUB Y N 40 HBP C21 H21 SING N N 41 HBP C22 C23 SING Y N 42 HBP C22 H22 SING N N 43 HBP C23 C24 DOUB Y N 44 HBP C23 H23 SING N N 45 HBP C24 C25 SING Y N 46 HBP C24 H24 SING N N 47 HBP C25 C26 SING N N 48 HBP C26 N27 DOUB N E 49 HBP C26 H26 SING N N 50 HBP N27 O28 SING N N 51 HBP O28 H28 SING N N 52 # 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 HBP SMILES ACDLabs 10.04 "O\N=C\c1[n+](cccc1)CCCCCCC[n+]2ccccc2\C=N\O" HBP SMILES_CANONICAL CACTVS 3.341 "O\N=C\c1cccc[n+]1CCCCCCC[n+]2ccccc2\C=N\O" HBP SMILES CACTVS 3.341 "ON=Cc1cccc[n+]1CCCCCCC[n+]2ccccc2C=NO" HBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc[n+](c(c1)\C=N\O)CCCCCCC[n+]2ccccc2\C=N\O" HBP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc[n+](c(c1)C=NO)CCCCCCC[n+]2ccccc2C=NO" HBP InChI InChI 1.03 "InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2" HBP InChIKey InChI 1.03 NJSMUQMHXZRXQC-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 HBP "SYSTEMATIC NAME" ACDLabs 10.04 "1,1'-heptane-1,7-diylbis{2-[(E)-(hydroxyimino)methyl]pyridinium}" HBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(NE)-N-[[1-[7-[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBP "Create component" 2001-07-02 RCSB HBP "Modify descriptor" 2011-06-04 RCSB #