data_JW7 # _chem_comp.id JW7 _chem_comp.name "5-(cyclohexylamino)-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 "C18 H20 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 336.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JW7 _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 4BTW _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 JW7 CAL CAL C 0 1 N N N 78.171 133.986 -7.613 -4.366 -0.426 -0.877 CAL JW7 1 JW7 CAJ CAJ C 0 1 N N N 77.641 133.521 -8.942 -5.339 -1.605 -0.953 CAJ JW7 2 JW7 CAI CAI C 0 1 N N N 77.516 134.702 -9.920 -5.616 -2.129 0.457 CAI JW7 3 JW7 CAK CAK C 0 1 N N N 76.387 135.575 -9.416 -4.306 -2.591 1.097 CAK JW7 4 JW7 CAM CAM C 0 1 N N N 76.588 135.933 -7.897 -3.332 -1.413 1.173 CAM JW7 5 JW7 CAX CAX C 0 1 N N N 77.045 134.753 -6.967 -3.055 -0.888 -0.237 CAX JW7 6 JW7 NAQ NAQ N 0 1 N N N 77.590 135.274 -5.717 -2.123 0.240 -0.164 NAQ JW7 7 JW7 CAT CAT C 0 1 N N N 76.887 135.804 -4.732 -0.761 0.010 -0.125 CAT JW7 8 JW7 CAH CAH C 0 1 N N N 75.832 136.668 -4.969 -0.264 -1.279 -0.154 CAH JW7 9 JW7 CAW CAW C 0 1 N N N 75.165 137.219 -3.895 1.122 -1.477 -0.113 CAW JW7 10 JW7 OAA OAA O 0 1 N N N 74.207 137.972 -4.110 1.574 -2.611 -0.138 OAA JW7 11 JW7 NAY NAY N 0 1 N N N 75.564 136.901 -2.640 1.958 -0.426 -0.046 NAY JW7 12 JW7 CAS CAS C 0 1 Y N N 74.939 137.468 -1.602 3.339 -0.649 -0.007 CAS JW7 13 JW7 CAE CAE C 0 1 Y N N 73.560 137.516 -1.492 3.931 -1.509 -0.923 CAE JW7 14 JW7 CAC CAC C 0 1 Y N N 72.985 138.162 -0.413 5.294 -1.727 -0.882 CAC JW7 15 JW7 CAB CAB C 0 1 Y N N 73.768 138.785 0.556 6.069 -1.090 0.070 CAB JW7 16 JW7 CAD CAD C 0 1 Y N N 75.146 138.754 0.441 5.483 -0.234 0.983 CAD JW7 17 JW7 CAF CAF C 0 1 Y N N 75.723 138.091 -0.637 4.121 -0.007 0.944 CAF JW7 18 JW7 NAP NAP N 0 1 N N N 76.539 136.160 -2.426 1.475 0.886 -0.016 NAP JW7 19 JW7 CAV CAV C 0 1 N N N 77.255 135.553 -3.395 0.183 1.129 -0.058 CAV JW7 20 JW7 CAU CAU C 0 1 Y N N 78.261 134.775 -2.939 -0.313 2.521 -0.032 CAU JW7 21 JW7 NAN NAN N 0 1 Y N N 78.491 134.621 -1.632 0.449 3.656 0.030 NAN JW7 22 JW7 CAG CAG C 0 1 Y N N 79.555 133.827 -1.500 -0.431 4.694 0.032 CAG JW7 23 JW7 NAR NAR N 0 1 Y N N 79.972 133.509 -2.724 -1.634 4.187 -0.025 NAR JW7 24 JW7 NAO NAO N 0 1 Y N N 79.187 134.073 -3.598 -1.570 2.904 -0.069 NAO JW7 25 JW7 HAL1 HAL1 H 0 0 N N N 78.454 133.124 -6.991 -4.168 -0.053 -1.881 HAL1 JW7 26 JW7 HAL2 HAL2 H 0 0 N N N 79.046 134.638 -7.756 -4.804 0.368 -0.273 HAL2 JW7 27 JW7 HAJ1 HAJ1 H 0 0 N N N 78.329 132.774 -9.364 -6.273 -1.275 -1.408 HAJ1 JW7 28 JW7 HAJ2 HAJ2 H 0 0 N N N 76.650 133.066 -8.797 -4.901 -2.399 -1.557 HAJ2 JW7 29 JW7 HAX HAX H 0 1 N N N 76.191 134.087 -6.776 -2.617 -1.683 -0.841 HAX JW7 30 JW7 HAI1 HAI1 H 0 0 N N N 78.455 135.274 -9.943 -6.055 -1.334 1.061 HAI1 JW7 31 JW7 HAI2 HAI2 H 0 0 N N N 77.286 134.333 -10.931 -6.310 -2.968 0.403 HAI2 JW7 32 JW7 HAK1 HAK1 H 0 0 N N N 76.360 136.504 -10.004 -4.503 -2.965 2.101 HAK1 JW7 33 JW7 HAK2 HAK2 H 0 0 N N N 75.435 135.037 -9.536 -3.867 -3.386 0.493 HAK2 JW7 34 JW7 HAM1 HAM1 H 0 0 N N N 77.349 136.724 -7.836 -3.771 -0.618 1.777 HAM1 JW7 35 JW7 HAM2 HAM2 H 0 0 N N N 75.631 136.314 -7.511 -2.398 -1.742 1.628 HAM2 JW7 36 JW7 HAQ HAQ H 0 1 N N N 78.085 134.508 -5.306 -2.462 1.148 -0.143 HAQ JW7 37 JW7 HAH HAH H 0 1 N N N 75.536 136.907 -5.980 -0.936 -2.123 -0.208 HAH JW7 38 JW7 HAE HAE H 0 1 N N N 72.938 137.052 -2.243 3.326 -2.007 -1.667 HAE JW7 39 JW7 HAF HAF H 0 1 N N N 76.799 138.059 -0.726 3.664 0.665 1.656 HAF JW7 40 JW7 HAC HAC H 0 1 N N N 71.909 138.184 -0.320 5.755 -2.396 -1.594 HAC JW7 41 JW7 HAB HAB H 0 1 N N N 73.303 139.288 1.391 7.135 -1.263 0.100 HAB JW7 42 JW7 HAD HAD H 0 1 N N N 75.767 139.239 1.180 6.091 0.262 1.726 HAD JW7 43 JW7 HAN HAN H 0 1 N N N 77.961 135.027 -0.887 1.417 3.710 0.065 HAN JW7 44 JW7 HAG HAG H 0 1 N N N 79.997 133.502 -0.570 -0.182 5.744 0.073 HAG JW7 45 # 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 JW7 CAL CAJ SING N N 1 JW7 CAL CAX SING N N 2 JW7 CAJ CAI SING N N 3 JW7 CAI CAK SING N N 4 JW7 CAK CAM SING N N 5 JW7 CAM CAX SING N N 6 JW7 CAX NAQ SING N N 7 JW7 NAQ CAT SING N N 8 JW7 CAT CAH DOUB N N 9 JW7 CAT CAV SING N N 10 JW7 CAH CAW SING N N 11 JW7 CAW OAA DOUB N N 12 JW7 CAW NAY SING N N 13 JW7 NAY CAS SING N N 14 JW7 NAY NAP SING N N 15 JW7 CAS CAE SING Y N 16 JW7 CAS CAF DOUB Y N 17 JW7 CAE CAC DOUB Y N 18 JW7 CAC CAB SING Y N 19 JW7 CAB CAD DOUB Y N 20 JW7 CAD CAF SING Y N 21 JW7 NAP CAV DOUB N N 22 JW7 CAV CAU SING N N 23 JW7 CAU NAN SING Y N 24 JW7 CAU NAO DOUB Y N 25 JW7 NAN CAG SING Y N 26 JW7 CAG NAR DOUB Y N 27 JW7 NAR NAO SING Y N 28 JW7 CAL HAL1 SING N N 29 JW7 CAL HAL2 SING N N 30 JW7 CAJ HAJ1 SING N N 31 JW7 CAJ HAJ2 SING N N 32 JW7 CAX HAX SING N N 33 JW7 CAI HAI1 SING N N 34 JW7 CAI HAI2 SING N N 35 JW7 CAK HAK1 SING N N 36 JW7 CAK HAK2 SING N N 37 JW7 CAM HAM1 SING N N 38 JW7 CAM HAM2 SING N N 39 JW7 NAQ HAQ SING N N 40 JW7 CAH HAH SING N N 41 JW7 CAE HAE SING N N 42 JW7 CAF HAF SING N N 43 JW7 CAC HAC SING N N 44 JW7 CAB HAB SING N N 45 JW7 CAD HAD SING N N 46 JW7 NAN HAN SING N N 47 JW7 CAG HAG 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 JW7 SMILES ACDLabs 12.01 "O=C2C=C(C(=NN2c1ccccc1)c3nncn3)NC4CCCCC4" JW7 InChI InChI 1.03 "InChI=1S/C18H20N6O/c25-16-11-15(21-13-7-3-1-4-8-13)17(18-19-12-20-22-18)23-24(16)14-9-5-2-6-10-14/h2,5-6,9-13,21H,1,3-4,7-8H2,(H,19,20,22)" JW7 InChIKey InChI 1.03 CRZJAUQQVQGZNE-UHFFFAOYSA-N JW7 SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4" JW7 SMILES CACTVS 3.385 "O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4" JW7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4" JW7 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4" # 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 JW7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(cyclohexylamino)-2-phenyl-6-(4H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one" JW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(cyclohexylamino)-2-phenyl-6-(4H-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 JW7 "Create component" 2013-06-19 EBI JW7 "Initial release" 2013-12-18 RCSB JW7 "Modify descriptor" 2014-09-05 RCSB #