data_87M # _chem_comp.id 87M _chem_comp.name "N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-06-09 _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 424.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87M _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 5UEQ _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 87M C4 C1 C 0 1 Y N N 20.138 -6.847 22.546 2.218 1.247 -0.770 C4 87M 1 87M C5 C2 C 0 1 Y N N 16.286 -6.565 24.611 -1.071 3.677 1.698 C5 87M 2 87M C6 C3 C 0 1 Y N N 15.676 -8.775 25.323 -1.446 3.724 -0.674 C6 87M 3 87M C7 C4 C 0 1 Y N N 19.200 -7.545 23.279 1.057 1.841 -0.312 C7 87M 4 87M C8 C5 C 0 1 Y N N 18.610 -6.751 20.693 1.188 -0.922 -0.625 C8 87M 5 87M C10 C6 C 0 1 Y N N 15.538 -8.846 20.768 -2.375 -1.132 -0.476 C10 87M 6 87M C13 C7 C 0 1 Y N N 16.352 -7.937 24.457 -1.233 3.006 0.494 C13 87M 7 87M C15 C8 C 0 1 Y N N 16.382 -7.745 20.740 -1.157 -1.161 0.172 C15 87M 8 87M C17 C9 C 0 1 N N N 15.625 -10.076 21.512 -2.960 -0.390 -1.590 C17 87M 9 87M C20 C10 C 0 1 N N N 20.034 -3.225 18.822 5.338 -2.065 1.993 C20 87M 10 87M C21 C11 C 0 1 N N N 19.758 -4.618 18.296 4.230 -1.945 0.944 C21 87M 11 87M C1 C12 C 0 1 Y N N 14.875 -6.867 26.518 -1.329 5.770 0.564 C1 87M 12 87M C2 C13 C 0 1 Y N N 15.548 -6.025 25.646 -1.122 5.057 1.730 C2 87M 13 87M C3 C14 C 0 1 Y N N 14.933 -8.238 26.358 -1.495 5.104 -0.636 C3 87M 14 87M C9 C15 C 0 1 Y N N 17.658 -7.457 21.399 0.016 -0.328 -0.152 C9 87M 15 87M C11 C16 C 0 1 Y N N 14.441 -8.625 19.914 -3.217 -2.142 0.200 C11 87M 16 87M C12 C17 C 0 1 Y N N 19.842 -6.455 21.255 2.286 -0.132 -0.928 C12 87M 17 87M C14 C18 C 0 1 Y N N 17.977 -7.831 22.700 -0.046 1.064 -0.001 C14 87M 18 87M C16 C19 C 0 1 Y N N 14.612 -7.372 19.361 -2.444 -2.684 1.191 C16 87M 19 87M C18 C20 C 0 1 N N N 13.391 -9.606 19.766 -4.583 -2.327 -0.297 C18 87M 20 87M C19 C21 C 0 1 N N N 13.786 -6.595 18.415 -2.880 -3.760 2.151 C19 87M 21 87M N22 N1 N 0 1 N N N 14.673 -10.959 21.398 -4.186 -0.625 -1.951 N22 87M 22 87M N23 N2 N 0 1 Y N N 15.797 -6.869 19.849 -1.227 -2.099 1.169 N23 87M 23 87M N24 N3 N 0 1 N N N 13.600 -10.738 20.548 -5.000 -1.574 -1.337 N24 87M 24 87M N25 N4 N 0 1 N N N 20.847 -5.703 20.565 3.465 -0.725 -1.393 N25 87M 25 87M O26 O1 O 0 1 N N N 12.404 -9.469 19.052 -5.326 -3.143 0.216 O26 87M 26 87M O27 O2 O 0 1 N N N 22.285 -5.234 18.498 4.975 0.472 0.094 O27 87M 27 87M O28 O3 O 0 1 N N N 20.593 -7.094 18.369 5.767 -1.490 -1.189 O28 87M 28 87M O29 O4 O 0 1 N N N 17.081 -8.561 23.452 -1.183 1.649 0.459 O29 87M 29 87M S30 S1 S 0 1 N N N 20.987 -5.788 18.855 4.780 -0.849 -0.393 S30 87M 30 87M H1 H1 H 0 1 N N N 21.098 -6.609 22.979 3.075 1.859 -1.011 H1 87M 31 87M H2 H2 H 0 1 N N N 16.810 -5.917 23.924 -0.910 3.121 2.609 H2 87M 32 87M H3 H3 H 0 1 N N N 15.728 -9.846 25.192 -1.576 3.204 -1.612 H3 87M 33 87M H4 H4 H 0 1 N N N 19.417 -7.863 24.288 1.010 2.913 -0.195 H4 87M 34 87M H5 H5 H 0 1 N N N 18.392 -6.424 19.687 1.242 -1.993 -0.748 H5 87M 35 87M H6 H6 H 0 1 N N N 16.470 -10.265 22.158 -2.375 0.353 -2.112 H6 87M 36 87M H7 H7 H 0 1 N N N 19.259 -2.535 18.458 5.561 -1.079 2.400 H7 87M 37 87M H8 H8 H 0 1 N N N 20.024 -3.240 19.922 5.008 -2.724 2.796 H8 87M 38 87M H9 H9 H 0 1 N N N 21.020 -2.888 18.469 6.234 -2.478 1.529 H9 87M 39 87M H10 H10 H 0 1 N N N 18.769 -4.943 18.650 4.007 -2.931 0.536 H10 87M 40 87M H11 H11 H 0 1 N N N 19.764 -4.592 17.196 3.334 -1.532 1.407 H11 87M 41 87M H12 H12 H 0 1 N N N 14.300 -6.447 27.330 -1.369 6.849 0.592 H12 87M 42 87M H13 H13 H 0 1 N N N 15.495 -4.954 25.775 -1.000 5.580 2.668 H13 87M 43 87M H14 H14 H 0 1 N N N 14.401 -8.887 27.038 -1.665 5.663 -1.545 H14 87M 44 87M H15 H15 H 0 1 N N N 14.092 -6.827 17.384 -3.321 -3.300 3.036 H15 87M 45 87M H16 H16 H 0 1 N N N 12.727 -6.859 18.551 -3.619 -4.400 1.669 H16 87M 46 87M H17 H17 H 0 1 N N N 13.924 -5.520 18.605 -2.017 -4.358 2.444 H17 87M 47 87M H18 H18 H 0 1 N N N 16.184 -5.984 19.591 -0.502 -2.313 1.776 H18 87M 48 87M H19 H19 H 0 1 N N N 12.911 -11.461 20.492 -5.904 -1.696 -1.667 H19 87M 49 87M H20 H20 H 0 1 N N N 21.728 -5.994 20.938 3.513 -1.064 -2.300 H20 87M 50 # 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 87M C21 C20 SING N N 1 87M C21 S30 SING N N 2 87M O28 S30 DOUB N N 3 87M C19 C16 SING N N 4 87M O27 S30 DOUB N N 5 87M S30 N25 SING N N 6 87M O26 C18 DOUB N N 7 87M C16 N23 SING Y N 8 87M C16 C11 DOUB Y N 9 87M C18 C11 SING N N 10 87M C18 N24 SING N N 11 87M N23 C15 SING Y N 12 87M C11 C10 SING Y N 13 87M N24 N22 SING N N 14 87M N25 C12 SING N N 15 87M C8 C12 DOUB Y N 16 87M C8 C9 SING Y N 17 87M C15 C10 DOUB Y N 18 87M C15 C9 SING N N 19 87M C10 C17 SING N N 20 87M C12 C4 SING Y N 21 87M N22 C17 DOUB N N 22 87M C9 C14 DOUB Y N 23 87M C4 C7 DOUB Y N 24 87M C14 C7 SING Y N 25 87M C14 O29 SING N N 26 87M O29 C13 SING N N 27 87M C13 C5 DOUB Y N 28 87M C13 C6 SING Y N 29 87M C5 C2 SING Y N 30 87M C6 C3 DOUB Y N 31 87M C2 C1 DOUB Y N 32 87M C3 C1 SING Y N 33 87M C4 H1 SING N N 34 87M C5 H2 SING N N 35 87M C6 H3 SING N N 36 87M C7 H4 SING N N 37 87M C8 H5 SING N N 38 87M C17 H6 SING N N 39 87M C20 H7 SING N N 40 87M C20 H8 SING N N 41 87M C20 H9 SING N N 42 87M C21 H10 SING N N 43 87M C21 H11 SING N N 44 87M C1 H12 SING N N 45 87M C2 H13 SING N N 46 87M C3 H14 SING N N 47 87M C19 H15 SING N N 48 87M C19 H16 SING N N 49 87M C19 H17 SING N N 50 87M N23 H18 SING N N 51 87M N24 H19 SING N N 52 87M N25 H20 SING N N 53 # 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 87M SMILES ACDLabs 12.01 "c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n3)C)=O)Oc4ccccc4" 87M InChI InChI 1.03 "InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)" 87M InChIKey InChI 1.03 YYFWVXHZOKCWDD-UHFFFAOYSA-N 87M SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34" 87M SMILES CACTVS 3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34" 87M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4" 87M SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4" # 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 87M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide" 87M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(7-methyl-1-oxidanylidene-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxy-phenyl]ethanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87M "Create component" 2017-01-11 RCSB 87M "Initial release" 2017-06-14 RCSB #