data_WF8 # _chem_comp.id WF8 _chem_comp.name "5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-19 _chem_comp.pdbx_modified_date 2014-09-05 _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 296.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WF8 _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 4BTX _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 WF8 CAG CAG C 0 1 Y N N 37.392 58.016 -0.894 -3.629 0.759 0.831 CAG WF8 1 WF8 CAE CAE C 0 1 Y N N 37.959 57.419 0.238 -4.989 0.519 0.857 CAE WF8 2 WF8 CAD CAD C 0 1 Y N N 39.339 57.350 0.387 -5.538 -0.450 0.037 CAD WF8 3 WF8 CAF CAF C 0 1 Y N N 40.122 57.891 -0.619 -4.727 -1.181 -0.813 CAF WF8 4 WF8 CAH CAH C 0 1 Y N N 39.550 58.482 -1.735 -3.367 -0.946 -0.844 CAH WF8 5 WF8 CAP CAP C 0 1 Y N N 38.185 58.527 -1.900 -2.813 0.027 -0.022 CAP WF8 6 WF8 NAV NAV N 0 1 N N N 37.626 59.115 -2.961 -1.435 0.268 -0.052 NAV WF8 7 WF8 NAM NAM N 0 1 N N N 36.578 59.883 -2.709 -0.549 -0.809 0.031 NAM WF8 8 WF8 CAT CAT C 0 1 N N N 38.094 58.980 -4.240 -0.989 1.532 -0.164 CAT WF8 9 WF8 OAC OAC O 0 1 N N N 39.073 58.274 -4.526 -1.788 2.453 -0.239 OAC WF8 10 WF8 CAJ CAJ C 0 1 N N N 37.444 59.662 -5.278 0.386 1.799 -0.196 CAJ WF8 11 WF8 CAR CAR C 0 1 N N N 36.311 60.432 -5.002 1.277 0.746 -0.110 CAR WF8 12 WF8 NAN NAN N 0 1 N N N 35.666 61.176 -5.907 2.640 0.973 -0.138 NAN WF8 13 WF8 CAU CAU C 0 1 N N N 35.386 60.925 -7.341 3.152 2.341 -0.260 CAU WF8 14 WF8 CAB CAB C 0 1 N N N 36.013 62.044 -8.179 3.221 2.985 1.126 CAB WF8 15 WF8 CAA CAA C 0 1 N N N 35.928 59.623 -7.899 4.551 2.308 -0.878 CAA WF8 16 WF8 CAS CAS C 0 1 N N N 35.900 60.549 -3.661 0.750 -0.616 0.006 CAS WF8 17 WF8 CAQ CAQ C 0 1 Y N N 34.874 61.279 -3.205 1.678 -1.770 0.094 CAQ WF8 18 WF8 NAK NAK N 0 1 Y N N 34.677 61.460 -1.896 1.317 -3.056 0.201 NAK WF8 19 WF8 CAI CAI C 0 1 Y N N 33.587 62.225 -1.767 2.382 -3.811 0.255 CAI WF8 20 WF8 NAO NAO N 0 1 Y N N 33.134 62.505 -3.000 3.467 -3.018 0.182 NAO WF8 21 WF8 NAL NAL N 0 1 Y N N 33.917 61.938 -3.884 2.991 -1.701 0.073 NAL WF8 22 WF8 HAG HAG H 0 1 N N N 36.317 58.077 -0.981 -3.202 1.519 1.469 HAG WF8 23 WF8 HAE HAE H 0 1 N N N 37.318 57.008 1.003 -5.625 1.088 1.520 HAE WF8 24 WF8 HAD HAD H 0 1 N N N 39.785 56.891 1.257 -6.601 -0.636 0.060 HAD WF8 25 WF8 HAF HAF H 0 1 N N N 41.198 57.852 -0.533 -5.159 -1.937 -1.452 HAF WF8 26 WF8 HAH HAH H 0 1 N N N 40.189 58.916 -2.490 -2.735 -1.518 -1.507 HAH WF8 27 WF8 HAJ HAJ H 0 1 N N N 37.818 59.592 -6.289 0.744 2.813 -0.287 HAJ WF8 28 WF8 HAN HAN H 0 1 N N N 34.761 61.313 -5.505 3.257 0.228 -0.077 HAN WF8 29 WF8 HAU HAU H 0 1 N N N 34.298 60.945 -7.500 2.487 2.922 -0.898 HAU WF8 30 WF8 HAB1 HAB1 H 0 0 N N N 35.809 61.863 -9.245 3.602 4.002 1.035 HAB1 WF8 31 WF8 HAB2 HAB2 H 0 0 N N N 35.581 63.011 -7.882 2.224 3.008 1.566 HAB2 WF8 32 WF8 HAB3 HAB3 H 0 0 N N N 37.100 62.062 -8.012 3.886 2.403 1.764 HAB3 WF8 33 WF8 HAA1 HAA1 H 0 0 N N N 35.664 59.541 -8.964 4.502 1.849 -1.865 HAA1 WF8 34 WF8 HAA2 HAA2 H 0 0 N N N 37.023 59.605 -7.791 4.932 3.325 -0.968 HAA2 WF8 35 WF8 HAA3 HAA3 H 0 0 N N N 35.491 58.778 -7.347 5.217 1.726 -0.240 HAA3 WF8 36 WF8 HAO HAO H 0 1 N N N 32.328 63.058 -3.210 4.394 -3.300 0.197 HAO WF8 37 WF8 HAI HAI H 0 1 N N N 33.150 62.558 -0.837 2.391 -4.887 0.343 HAI WF8 38 # 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 WF8 CAG CAE SING Y N 1 WF8 CAG CAP DOUB Y N 2 WF8 CAE CAD DOUB Y N 3 WF8 CAD CAF SING Y N 4 WF8 CAF CAH DOUB Y N 5 WF8 CAH CAP SING Y N 6 WF8 CAP NAV SING N N 7 WF8 NAV NAM SING N N 8 WF8 NAV CAT SING N N 9 WF8 NAM CAS DOUB N N 10 WF8 CAT OAC DOUB N N 11 WF8 CAT CAJ SING N N 12 WF8 CAJ CAR DOUB N N 13 WF8 CAR NAN SING N N 14 WF8 CAR CAS SING N N 15 WF8 NAN CAU SING N N 16 WF8 CAU CAB SING N N 17 WF8 CAU CAA SING N N 18 WF8 CAS CAQ SING N N 19 WF8 CAQ NAK SING Y N 20 WF8 CAQ NAL DOUB Y N 21 WF8 NAK CAI DOUB Y N 22 WF8 CAI NAO SING Y N 23 WF8 NAO NAL SING Y N 24 WF8 CAG HAG SING N N 25 WF8 CAE HAE SING N N 26 WF8 CAD HAD SING N N 27 WF8 CAF HAF SING N N 28 WF8 CAH HAH SING N N 29 WF8 CAJ HAJ SING N N 30 WF8 NAN HAN SING N N 31 WF8 CAU HAU SING N N 32 WF8 CAB HAB1 SING N N 33 WF8 CAB HAB2 SING N N 34 WF8 CAB HAB3 SING N N 35 WF8 CAA HAA1 SING N N 36 WF8 CAA HAA2 SING N N 37 WF8 CAA HAA3 SING N N 38 WF8 NAO HAO SING N N 39 WF8 CAI HAI 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 WF8 SMILES ACDLabs 12.01 "O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3" WF8 InChI InChI 1.03 "InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)" WF8 InChIKey InChI 1.03 VZIFGHQBDGDZHH-UHFFFAOYSA-N WF8 SMILES_CANONICAL CACTVS 3.385 "CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3" WF8 SMILES CACTVS 3.385 "CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3" WF8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3" WF8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3" # 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 WF8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one" WF8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-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 WF8 "Create component" 2013-06-19 EBI WF8 "Other modification" 2013-06-26 EBI WF8 "Initial release" 2013-12-18 RCSB WF8 "Modify descriptor" 2014-09-05 RCSB #