data_JZZ # _chem_comp.id JZZ _chem_comp.name "4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-21 _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 335.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZZ _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 3L73 _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 JZZ N2 N2 N 0 1 N N N 9.649 135.564 79.728 2.172 0.510 0.165 N2 JZZ 1 JZZ C3 C3 C 0 1 N N N 10.580 135.912 80.604 2.269 1.331 -0.937 C3 JZZ 2 JZZ O3 O3 O 0 1 N N N 10.365 136.666 81.717 2.274 0.921 -2.229 O3 JZZ 3 JZZ N4 N4 N 0 1 N N N 11.739 135.373 80.236 2.352 2.562 -0.532 N4 JZZ 4 JZZ N5 N5 N 0 1 N N N 11.540 134.725 79.198 2.311 2.564 0.869 N5 JZZ 5 JZZ C6 C6 C 0 1 N N N 10.266 134.805 78.837 2.200 1.281 1.270 C6 JZZ 6 JZZ O6 O6 O 0 1 N N N 9.743 134.248 77.869 2.136 0.890 2.422 O6 JZZ 7 JZZ C7 C7 C 0 1 N N N 12.578 133.966 78.467 2.378 3.742 1.737 C7 JZZ 8 JZZ C27 C27 C 0 1 N N N 11.556 137.383 82.049 2.383 1.935 -3.231 C27 JZZ 9 JZZ CAA CAA C 0 1 N N N 9.910 129.758 83.524 -4.678 2.348 0.004 CAA JZZ 10 JZZ CAB CAB C 0 1 Y N N 5.628 133.143 81.274 -1.694 -2.763 0.006 CAB JZZ 11 JZZ CAC CAC C 0 1 Y N N 5.171 134.317 80.691 -0.569 -3.524 0.026 CAC JZZ 12 JZZ CAD CAD C 0 1 Y N N 6.079 135.246 80.189 0.696 -2.909 0.071 CAD JZZ 13 JZZ CAE CAE C 0 1 Y N N 5.632 136.409 79.582 1.872 -3.676 0.091 CAE JZZ 14 JZZ CAF CAF C 0 1 Y N N 6.544 137.322 79.060 3.086 -3.061 0.135 CAF JZZ 15 JZZ CAG CAG C 0 1 N N N 8.584 128.364 81.919 -5.821 0.552 -1.305 CAG JZZ 16 JZZ CAH CAH C 0 1 N N N 8.507 129.436 83.006 -5.035 0.860 -0.029 CAH JZZ 17 JZZ CAI CAI C 0 1 N N N 7.940 130.655 82.420 -3.801 0.059 -0.008 CAI JZZ 18 JZZ CAJ CAJ C 0 1 N N N 7.489 131.682 81.932 -2.816 -0.580 0.009 CAJ JZZ 19 JZZ CAK CAK C 0 1 Y N N 6.996 132.894 81.360 -1.615 -1.360 0.030 CAK JZZ 20 JZZ CAL CAL C 0 1 Y N N 7.907 133.819 80.862 -0.385 -0.725 0.074 CAL JZZ 21 JZZ CAM CAM C 0 1 Y N N 7.443 134.989 80.275 0.787 -1.494 0.095 CAM JZZ 22 JZZ CAN CAN C 0 1 Y N N 8.358 135.891 79.743 2.059 -0.884 0.140 CAN JZZ 23 JZZ CAO CAO C 0 1 Y N N 7.907 137.060 79.143 3.188 -1.673 0.159 CAO JZZ 24 JZZ CAP CAP C 0 1 N N N 7.598 128.971 84.146 -5.889 0.514 1.192 CAP JZZ 25 JZZ H7 H7 H 0 1 N N N 13.542 134.068 78.987 2.466 4.640 1.126 H7 JZZ 26 JZZ H7A H7A H 0 1 N N N 12.295 132.904 78.426 1.472 3.800 2.341 H7A JZZ 27 JZZ H7B H7B H 0 1 N N N 12.669 134.361 77.444 3.246 3.662 2.392 H7B JZZ 28 JZZ H27 H27 H 0 1 N N N 11.380 137.991 82.948 1.541 2.622 -3.145 H27 JZZ 29 JZZ H27A H27A H 0 0 N N N 12.371 136.670 82.243 3.315 2.483 -3.093 H27A JZZ 30 JZZ H27B H27B H 0 0 N N N 11.834 138.039 81.211 2.375 1.473 -4.218 H27B JZZ 31 JZZ HAA HAA H 0 1 N N N 9.845 130.530 84.305 -5.592 2.941 -0.012 HAA JZZ 32 JZZ HAAA HAAA H 0 0 N N N 10.363 128.848 83.945 -4.118 2.568 0.913 HAAA JZZ 33 JZZ HAAB HAAB H 0 0 N N N 10.531 130.128 82.695 -4.070 2.595 -0.867 HAAB JZZ 34 JZZ HAB HAB H 0 1 N N N 4.923 132.422 81.661 -2.661 -3.243 -0.033 HAB JZZ 35 JZZ HAC HAC H 0 1 N N N 4.110 134.510 80.627 -0.646 -4.601 0.007 HAC JZZ 36 JZZ HAE HAE H 0 1 N N N 4.573 136.608 79.514 1.813 -4.755 0.073 HAE JZZ 37 JZZ HAF HAF H 0 1 N N N 6.194 138.230 78.592 3.985 -3.660 0.151 HAF JZZ 38 JZZ HAG HAG H 0 1 N N N 7.571 128.139 81.553 -5.213 0.799 -2.175 HAG JZZ 39 JZZ HAGA HAGA H 0 0 N N N 9.202 128.730 81.086 -6.076 -0.507 -1.328 HAGA JZZ 40 JZZ HAGB HAGB H 0 0 N N N 9.034 127.451 82.336 -6.735 1.146 -1.321 HAGB JZZ 41 JZZ HAL HAL H 0 1 N N N 8.968 133.629 80.931 -0.328 0.353 0.093 HAL JZZ 42 JZZ HAO HAO H 0 1 N N N 8.617 137.767 78.740 4.163 -1.210 0.194 HAO JZZ 43 JZZ HAP HAP H 0 1 N N N 6.597 128.746 83.749 -6.803 1.108 1.177 HAP JZZ 44 JZZ HAPA HAPA H 0 0 N N N 8.021 128.066 84.607 -6.143 -0.545 1.169 HAPA JZZ 45 JZZ HAPB HAPB H 0 0 N N N 7.522 129.766 84.902 -5.329 0.734 2.101 HAPB JZZ 46 # 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 JZZ N2 C3 SING N N 1 JZZ N2 C6 SING N N 2 JZZ N2 CAN SING N N 3 JZZ C3 O3 SING N N 4 JZZ C3 N4 DOUB N N 5 JZZ O3 C27 SING N N 6 JZZ N4 N5 SING N N 7 JZZ N5 C6 SING N N 8 JZZ N5 C7 SING N N 9 JZZ C6 O6 DOUB N N 10 JZZ CAA CAH SING N N 11 JZZ CAB CAC DOUB Y N 12 JZZ CAB CAK SING Y N 13 JZZ CAC CAD SING Y N 14 JZZ CAD CAE DOUB Y N 15 JZZ CAD CAM SING Y N 16 JZZ CAE CAF SING Y N 17 JZZ CAF CAO DOUB Y N 18 JZZ CAG CAH SING N N 19 JZZ CAH CAI SING N N 20 JZZ CAH CAP SING N N 21 JZZ CAI CAJ TRIP N N 22 JZZ CAJ CAK SING N N 23 JZZ CAK CAL DOUB Y N 24 JZZ CAL CAM SING Y N 25 JZZ CAM CAN DOUB Y N 26 JZZ CAN CAO SING Y N 27 JZZ C7 H7 SING N N 28 JZZ C7 H7A SING N N 29 JZZ C7 H7B SING N N 30 JZZ C27 H27 SING N N 31 JZZ C27 H27A SING N N 32 JZZ C27 H27B SING N N 33 JZZ CAA HAA SING N N 34 JZZ CAA HAAA SING N N 35 JZZ CAA HAAB SING N N 36 JZZ CAB HAB SING N N 37 JZZ CAC HAC SING N N 38 JZZ CAE HAE SING N N 39 JZZ CAF HAF SING N N 40 JZZ CAG HAG SING N N 41 JZZ CAG HAGA SING N N 42 JZZ CAG HAGB SING N N 43 JZZ CAL HAL SING N N 44 JZZ CAO HAO SING N N 45 JZZ CAP HAP SING N N 46 JZZ CAP HAPA SING N N 47 JZZ CAP HAPB SING N N 48 # 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 JZZ SMILES_CANONICAL CACTVS 3.352 "COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C" JZZ SMILES CACTVS 3.352 "COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C" JZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC" JZZ SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC" JZZ InChI InChI 1.03 "InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3" JZZ InChIKey InChI 1.03 XLOATFKILHMZGY-UHFFFAOYSA-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 JZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[7-(3,3-dimethylbut-1-ynyl)naphthalen-1-yl]-5-methoxy-2-methyl-1,2,4-triazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZZ "Create component" 2010-01-21 RCSB JZZ "Modify aromatic_flag" 2011-06-04 RCSB JZZ "Modify descriptor" 2011-06-04 RCSB #