data_JZ8 # _chem_comp.id JZ8 _chem_comp.name "5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2009-07-17 _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 277.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ8 _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 3I65 _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 JZ8 C1 C1 C 0 1 Y N N -4.480 29.894 13.542 1.616 -2.045 -0.840 C1 JZ8 1 JZ8 N1 N1 N 0 1 N N N -3.416 27.859 14.267 -0.564 -1.423 0.000 N1 JZ8 2 JZ8 C2 C2 C 0 1 Y N N -4.478 28.500 13.721 0.807 -1.177 -0.097 C2 JZ8 3 JZ8 N2 N2 N 1 1 Y N N -1.530 27.525 15.610 -2.764 -0.570 0.145 N2 JZ8 4 JZ8 C3 C3 C 0 1 Y N N -5.553 27.727 13.255 1.350 -0.082 0.540 C3 JZ8 5 JZ8 N3 N3 N 0 1 Y N N -0.999 26.516 14.832 -3.493 -1.709 0.517 N3 JZ8 6 JZ8 C4 C4 C 0 1 Y N N -6.661 28.329 12.659 2.729 0.162 0.441 C4 JZ8 7 JZ8 N4 N4 N 1 1 Y N N 0.300 26.970 16.608 -4.864 -0.054 0.342 N4 JZ8 8 JZ8 C5 C5 C 0 1 Y N N -7.757 27.588 12.210 3.320 1.268 1.077 C5 JZ8 9 JZ8 N5 N5 N 0 1 Y N N -1.039 28.750 17.563 -3.238 1.662 -0.292 N5 JZ8 10 JZ8 C6 C6 C 0 1 Y N N -8.839 28.242 11.599 4.660 1.475 0.960 C6 JZ8 11 JZ8 C7 C7 C 0 1 Y N N -8.829 29.640 11.433 5.458 0.607 0.217 C7 JZ8 12 JZ8 C8 C8 C 0 1 Y N N -7.750 30.413 11.859 4.921 -0.474 -0.412 C8 JZ8 13 JZ8 C9 C9 C 0 1 Y N N -6.654 29.803 12.482 3.541 -0.722 -0.314 C9 JZ8 14 JZ8 C10 C10 C 0 1 Y N N -5.565 30.538 12.948 2.954 -1.829 -0.951 C10 JZ8 15 JZ8 C11 C11 C 0 1 Y N N -2.661 28.199 15.365 -1.467 -0.373 -0.100 C11 JZ8 16 JZ8 C12 C12 C 0 1 Y N N -3.019 29.205 16.283 -1.033 0.898 -0.458 C12 JZ8 17 JZ8 C13 C13 C 0 1 Y N N -2.189 29.461 17.393 -1.969 1.918 -0.546 C13 JZ8 18 JZ8 C14 C14 C 0 1 N N N -2.571 30.542 18.382 -1.539 3.312 -0.924 C14 JZ8 19 JZ8 C15 C15 C 0 1 Y N N -0.769 27.785 16.666 -3.640 0.432 0.045 C15 JZ8 20 JZ8 C16 C16 C 0 1 Y N N 0.142 26.189 15.490 -4.781 -1.323 0.628 C16 JZ8 21 JZ8 H1 H1 H 0 1 N N N -3.630 30.474 13.869 1.173 -2.900 -1.328 H1 JZ8 22 JZ8 HN1 HN1 H 0 1 N N N -3.141 27.016 13.804 -0.886 -2.328 0.138 HN1 JZ8 23 JZ8 H3 H3 H 0 1 N N N -5.522 26.653 13.359 0.720 0.583 1.112 H3 JZ8 24 JZ8 HN3 HN3 H 0 1 N N N -1.366 26.122 13.989 -3.140 -2.601 0.666 HN3 JZ8 25 JZ8 HN4 HN4 H 0 1 N N N 1.062 26.939 17.254 -5.684 0.465 0.345 HN4 JZ8 26 JZ8 H5 H5 H 0 1 N N N -7.772 26.515 12.333 2.714 1.950 1.655 H5 JZ8 27 JZ8 H6 H6 H 0 1 N N N -9.686 27.668 11.254 5.112 2.325 1.449 H6 JZ8 28 JZ8 H7 H7 H 0 1 N N N -9.674 30.123 10.966 6.519 0.794 0.139 H7 JZ8 29 JZ8 H8 H8 H 0 1 N N N -7.759 31.482 11.709 5.552 -1.138 -0.984 H8 JZ8 30 JZ8 H10 H10 H 0 1 N N N -5.562 31.613 12.848 3.565 -2.508 -1.528 H10 JZ8 31 JZ8 H12 H12 H 0 1 N N N -3.924 29.777 16.137 0.010 1.088 -0.662 H12 JZ8 32 JZ8 H14 H14 H 0 1 N N N -1.803 30.610 19.167 -1.281 3.869 -0.024 H14 JZ8 33 JZ8 H14A H14A H 0 0 N N N -2.647 31.507 17.859 -0.670 3.258 -1.580 H14A JZ8 34 JZ8 H14B H14B H 0 0 N N N -3.541 30.295 18.839 -2.354 3.816 -1.443 H14B JZ8 35 JZ8 H16 H16 H 0 1 N N N 0.832 25.419 15.177 -5.608 -1.962 0.901 H16 JZ8 36 # 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 JZ8 C1 C2 DOUB Y N 1 JZ8 C1 C10 SING Y N 2 JZ8 N1 C2 SING N N 3 JZ8 N1 C11 SING N N 4 JZ8 C2 C3 SING Y N 5 JZ8 N2 N3 SING Y N 6 JZ8 N2 C11 DOUB Y N 7 JZ8 N2 C15 SING Y N 8 JZ8 C3 C4 DOUB Y N 9 JZ8 N3 C16 SING Y N 10 JZ8 C4 C5 SING Y N 11 JZ8 C4 C9 SING Y N 12 JZ8 N4 C15 SING Y N 13 JZ8 N4 C16 DOUB Y N 14 JZ8 C5 C6 DOUB Y N 15 JZ8 N5 C13 SING Y N 16 JZ8 N5 C15 DOUB Y N 17 JZ8 C6 C7 SING Y N 18 JZ8 C7 C8 DOUB Y N 19 JZ8 C8 C9 SING Y N 20 JZ8 C9 C10 DOUB Y N 21 JZ8 C11 C12 SING Y N 22 JZ8 C12 C13 DOUB Y N 23 JZ8 C13 C14 SING N N 24 JZ8 C1 H1 SING N N 25 JZ8 N1 HN1 SING N N 26 JZ8 C3 H3 SING N N 27 JZ8 N3 HN3 SING N N 28 JZ8 N4 HN4 SING N N 29 JZ8 C5 H5 SING N N 30 JZ8 C6 H6 SING N N 31 JZ8 C7 H7 SING N N 32 JZ8 C8 H8 SING N N 33 JZ8 C10 H10 SING N N 34 JZ8 C12 H12 SING N N 35 JZ8 C14 H14 SING N N 36 JZ8 C14 H14A SING N N 37 JZ8 C14 H14B SING N N 38 JZ8 C16 H16 SING N N 39 # 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 JZ8 SMILES ACDLabs 11.02 "n1c(cc([n+]2c1[nH+]cn2)Nc4cc3ccccc3cc4)C" JZ8 SMILES_CANONICAL CACTVS 3.352 "Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1" JZ8 SMILES CACTVS 3.352 "Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1" JZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccccc4c3" JZ8 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccccc4c3" JZ8 InChI InChI 1.03 "InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10H,1H3,(H,17,18,19,20)/p+2" JZ8 InChIKey InChI 1.03 GNJXIZOPHGMAQW-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 JZ8 "SYSTEMATIC NAME" ACDLabs 11.02 "5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium" JZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-methyl-N-naphthalen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium-7-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ8 "Create component" 2009-07-17 RCSB JZ8 "Modify aromatic_flag" 2011-06-04 RCSB JZ8 "Modify descriptor" 2011-06-04 RCSB #