data_M39 # _chem_comp.id M39 _chem_comp.name "6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-22 _chem_comp.pdbx_modified_date 2017-09-22 _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 366.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M39 _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 5TEI _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 M39 O10 O1 O 0 1 N N N 32.983 17.486 29.776 -4.123 -0.568 -0.391 O10 M39 1 M39 C9 C1 C 0 1 N N N 33.609 17.221 28.724 -3.163 0.169 -0.262 C9 M39 2 M39 C3 C2 C 0 1 Y N N 32.843 16.523 27.656 -3.326 1.624 -0.193 C3 M39 3 M39 C4 C3 C 0 1 Y N N 31.494 16.066 27.540 -4.385 2.497 -0.238 C4 M39 4 M39 N5 N1 N 0 1 Y N N 31.366 15.476 26.326 -3.896 3.741 -0.123 N5 M39 5 M39 N1 N2 N 0 1 Y N N 32.617 15.568 25.655 -2.503 3.694 0.000 N1 M39 6 M39 C2 C4 C 0 1 Y N N 33.555 16.193 26.406 -2.111 2.442 -0.036 C2 M39 7 M39 N6 N3 N 0 1 N N N 34.862 16.534 26.264 -0.911 1.806 0.035 N6 M39 8 M39 N8 N4 N 0 1 N N N 34.997 17.561 28.516 -1.906 -0.326 -0.172 N8 M39 9 M39 C19 C5 C 0 1 Y N N 35.702 18.301 29.547 -1.707 -1.711 -0.229 C19 M39 10 M39 C20 C6 C 0 1 Y N N 35.139 19.548 29.909 -1.497 -2.334 -1.452 C20 M39 11 M39 C21 C7 C 0 1 Y N N 35.704 20.377 30.888 -1.301 -3.700 -1.505 C21 M39 12 M39 C22 C8 C 0 1 Y N N 36.881 20.000 31.537 -1.314 -4.447 -0.342 C22 M39 13 M39 C23 C9 C 0 1 Y N N 37.506 18.789 31.231 -1.523 -3.830 0.878 C23 M39 14 M39 C24 C10 C 0 1 Y N N 36.969 17.934 30.264 -1.713 -2.463 0.938 C24 M39 15 M39 C25 C11 C 0 1 N N N 37.700 16.664 29.987 -1.934 -1.790 2.268 C25 M39 16 M39 C7 C12 C 0 1 N N N 35.574 17.193 27.238 -0.826 0.503 -0.032 C7 M39 17 M39 S11 S1 S 0 1 N N N 37.188 17.481 26.784 0.773 -0.230 0.070 S11 M39 18 M39 C12 C13 C 0 1 N N N 37.343 16.652 25.211 1.789 1.258 0.247 C12 M39 19 M39 C13 C14 C 0 1 Y N N 38.729 16.135 24.945 3.240 0.864 0.355 C13 M39 20 M39 C18 C15 C 0 1 Y N N 38.956 14.780 24.777 4.012 0.753 -0.785 C18 M39 21 M39 C17 C16 C 0 1 Y N N 40.252 14.337 24.539 5.345 0.392 -0.685 C17 M39 22 M39 F26 F1 F 0 1 N N N 40.530 12.888 24.366 6.102 0.283 -1.800 F26 M39 23 M39 C14 C17 C 0 1 Y N N 39.787 17.026 24.861 3.799 0.621 1.596 C14 M39 24 M39 C15 C18 C 0 1 Y N N 41.080 16.574 24.611 5.130 0.262 1.697 C15 M39 25 M39 C16 C19 C 0 1 Y N N 41.315 15.221 24.453 5.903 0.144 0.557 C16 M39 26 M39 H1 H1 H 0 1 N N N 30.718 16.171 28.284 -5.426 2.230 -0.348 H1 M39 27 M39 H2 H2 H 0 1 N N N 30.536 15.050 25.965 -4.429 4.552 -0.124 H2 M39 28 M39 H3 H3 H 0 1 N N N 34.238 19.874 29.411 -1.487 -1.751 -2.361 H3 M39 29 M39 H4 H4 H 0 1 N N N 35.226 21.312 31.141 -1.137 -4.185 -2.456 H4 M39 30 M39 H5 H5 H 0 1 N N N 37.312 20.651 32.283 -1.160 -5.516 -0.386 H5 M39 31 M39 H6 H6 H 0 1 N N N 38.413 18.510 31.747 -1.533 -4.416 1.785 H6 M39 32 M39 H7 H7 H 0 1 N N N 38.435 16.831 29.186 -3.001 -1.770 2.492 H7 M39 33 M39 H8 H8 H 0 1 N N N 38.220 16.334 30.898 -1.410 -2.344 3.047 H8 M39 34 M39 H9 H9 H 0 1 N N N 36.984 15.890 29.673 -1.551 -0.771 2.227 H9 M39 35 M39 H10 H10 H 0 1 N N N 37.076 17.362 24.414 1.650 1.898 -0.624 H10 M39 36 M39 H11 H11 H 0 1 N N N 36.644 15.803 25.194 1.491 1.797 1.146 H11 M39 37 M39 H12 H12 H 0 1 N N N 38.138 14.077 24.830 3.576 0.946 -1.754 H12 M39 38 M39 H13 H13 H 0 1 N N N 39.607 18.083 24.991 3.196 0.713 2.487 H13 M39 39 M39 H14 H14 H 0 1 N N N 41.896 17.278 24.541 5.566 0.072 2.667 H14 M39 40 M39 H15 H15 H 0 1 N N N 42.315 14.858 24.265 6.943 -0.138 0.636 H15 M39 41 # 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 M39 F26 C17 SING N N 1 M39 C16 C17 DOUB Y N 2 M39 C16 C15 SING Y N 3 M39 C17 C18 SING Y N 4 M39 C15 C14 DOUB Y N 5 M39 C18 C13 DOUB Y N 6 M39 C14 C13 SING Y N 7 M39 C13 C12 SING N N 8 M39 C12 S11 SING N N 9 M39 N1 N5 SING Y N 10 M39 N1 C2 DOUB Y N 11 M39 N6 C2 SING N N 12 M39 N6 C7 DOUB N N 13 M39 N5 C4 SING Y N 14 M39 C2 C3 SING Y N 15 M39 S11 C7 SING N N 16 M39 C7 N8 SING N N 17 M39 C4 C3 DOUB Y N 18 M39 C3 C9 SING N N 19 M39 N8 C9 SING N N 20 M39 N8 C19 SING N N 21 M39 C9 O10 DOUB N N 22 M39 C19 C20 DOUB Y N 23 M39 C19 C24 SING Y N 24 M39 C20 C21 SING Y N 25 M39 C25 C24 SING N N 26 M39 C24 C23 DOUB Y N 27 M39 C21 C22 DOUB Y N 28 M39 C23 C22 SING Y N 29 M39 C4 H1 SING N N 30 M39 N5 H2 SING N N 31 M39 C20 H3 SING N N 32 M39 C21 H4 SING N N 33 M39 C22 H5 SING N N 34 M39 C23 H6 SING N N 35 M39 C25 H7 SING N N 36 M39 C25 H8 SING N N 37 M39 C25 H9 SING N N 38 M39 C12 H10 SING N N 39 M39 C12 H11 SING N N 40 M39 C18 H12 SING N N 41 M39 C14 H13 SING N N 42 M39 C15 H14 SING N N 43 M39 C16 H15 SING N N 44 # 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 M39 SMILES ACDLabs 12.01 "O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4" M39 InChI InChI 1.03 "InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)" M39 InChIKey InChI 1.03 SSEVBNPAVKLWFQ-UHFFFAOYSA-N M39 SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4" M39 SMILES CACTVS 3.385 "Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4" M39 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F" M39 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F" # 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 M39 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" M39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-2~{H}-pyrazolo[3,4-d]pyrimidin-4-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 M39 "Create component" 2016-09-22 RCSB M39 "Initial release" 2017-09-27 RCSB #