data_WLL # _chem_comp.id WLL _chem_comp.name "N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _chem_comp.pdbx_modified_date 2014-09-19 _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 315.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WLL _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 3W4L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WLL C19 C19 C 0 1 Y N N 44.630 -6.185 -15.171 4.563 -0.185 1.900 C19 WLL 1 WLL C20 C20 C 0 1 Y N N 44.381 -5.390 -14.063 3.523 0.697 1.673 C20 WLL 2 WLL C18 C18 C 0 1 Y N N 43.935 -5.961 -16.340 5.205 -0.786 0.834 C18 WLL 3 WLL C10 C10 C 0 1 Y N N 48.115 -5.262 -7.373 -5.111 -1.273 -0.076 C10 WLL 4 WLL C16 C16 C 0 1 Y N N 42.739 -4.167 -15.313 3.753 0.373 -0.688 C16 WLL 5 WLL C9 C9 C 0 1 Y N N 47.221 -5.996 -6.623 -4.773 -2.537 0.137 C9 WLL 6 WLL C6 C6 C 0 1 Y N N 47.520 -4.696 -8.534 -4.052 -0.358 -0.107 C6 WLL 7 WLL C15 C15 C 0 1 Y N N 43.445 -4.378 -14.145 3.118 0.976 0.380 C15 WLL 8 WLL C17 C17 C 0 1 Y N N 42.984 -4.960 -16.413 4.805 -0.503 -0.464 C17 WLL 9 WLL C7 C7 C 0 1 Y N N 46.190 -5.007 -8.656 -2.809 -0.961 0.097 C7 WLL 10 WLL C4 C4 C 0 1 N N N 48.157 -3.876 -9.533 -4.069 1.105 -0.318 C4 WLL 11 WLL C2 C2 C 0 1 N N N 45.983 -3.877 -10.536 -1.724 1.081 -0.093 C2 WLL 12 WLL C11 C11 C 0 1 N N N 45.232 -3.381 -11.724 -0.450 1.833 -0.079 C11 WLL 13 WLL C22 C22 C 0 1 N N N 42.707 -5.482 -18.637 6.501 -1.994 -1.208 C22 WLL 14 WLL C14 C14 C 0 1 N N N 43.171 -3.507 -12.946 1.975 1.928 0.138 C14 WLL 15 WLL N1 N1 N 0 1 N N N 45.375 -4.617 -9.643 -1.696 -0.211 0.095 N1 WLL 16 WLL N3 N3 N 0 1 N N N 47.305 -3.501 -10.522 -2.892 1.764 -0.300 N3 WLL 17 WLL N13 N13 N 0 1 N N N 43.950 -3.827 -11.776 0.714 1.184 0.123 N13 WLL 18 WLL O5 O5 O 0 1 N N N 49.337 -3.560 -9.475 -5.117 1.699 -0.502 O5 WLL 19 WLL O12 O12 O 0 1 N N N 45.805 -2.740 -12.595 -0.452 3.036 -0.249 O12 WLL 20 WLL O21 O21 O 0 1 N N N 42.247 -4.682 -17.554 5.435 -1.093 -1.514 O21 WLL 21 WLL S8 S8 S 0 1 Y N N 45.661 -5.995 -7.337 -3.035 -2.691 0.331 S8 WLL 22 WLL H1 H1 H 0 1 N N N 45.364 -6.975 -15.119 4.877 -0.401 2.910 H1 WLL 23 WLL H2 H2 H 0 1 N N N 44.916 -5.561 -13.141 3.025 1.170 2.507 H2 WLL 24 WLL H3 H3 H 0 1 N N N 44.135 -6.573 -17.207 6.017 -1.475 1.011 H3 WLL 25 WLL H4 H4 H 0 1 N N N 49.154 -5.131 -7.108 -6.137 -0.970 -0.222 H4 WLL 26 WLL H5 H5 H 0 1 N N N 41.998 -3.383 -15.364 3.436 0.591 -1.698 H5 WLL 27 WLL H6 H6 H 0 1 N N N 47.471 -6.506 -5.704 -5.471 -3.360 0.184 H6 WLL 28 WLL H7 H7 H 0 1 N N N 42.117 -5.255 -19.537 6.917 -2.393 -2.133 H7 WLL 29 WLL H8 H8 H 0 1 N N N 43.768 -5.264 -18.829 7.280 -1.462 -0.660 H8 WLL 30 WLL H9 H9 H 0 1 N N N 42.592 -6.546 -18.382 6.121 -2.812 -0.597 H9 WLL 31 WLL H10 H10 H 0 1 N N N 43.384 -2.464 -13.224 1.948 2.673 0.933 H10 WLL 32 WLL H11 H11 H 0 1 N N N 42.107 -3.607 -12.686 2.115 2.425 -0.822 H11 WLL 33 WLL H12 H12 H 0 1 N N N 47.652 -2.931 -11.267 -2.874 2.724 -0.436 H12 WLL 34 WLL H13 H13 H 0 1 N N N 43.559 -4.361 -11.026 0.716 0.223 0.259 H13 WLL 35 # 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 WLL C22 O21 SING N N 1 WLL O21 C17 SING N N 2 WLL C17 C18 DOUB Y N 3 WLL C17 C16 SING Y N 4 WLL C18 C19 SING Y N 5 WLL C16 C15 DOUB Y N 6 WLL C19 C20 DOUB Y N 7 WLL C15 C20 SING Y N 8 WLL C15 C14 SING N N 9 WLL C14 N13 SING N N 10 WLL O12 C11 DOUB N N 11 WLL N13 C11 SING N N 12 WLL C11 C2 SING N N 13 WLL C2 N3 SING N N 14 WLL C2 N1 DOUB N N 15 WLL N3 C4 SING N N 16 WLL N1 C7 SING N N 17 WLL C4 O5 DOUB N N 18 WLL C4 C6 SING N N 19 WLL C7 C6 DOUB Y N 20 WLL C7 S8 SING Y N 21 WLL C6 C10 SING Y N 22 WLL C10 C9 DOUB Y N 23 WLL S8 C9 SING Y N 24 WLL C19 H1 SING N N 25 WLL C20 H2 SING N N 26 WLL C18 H3 SING N N 27 WLL C10 H4 SING N N 28 WLL C16 H5 SING N N 29 WLL C9 H6 SING N N 30 WLL C22 H7 SING N N 31 WLL C22 H8 SING N N 32 WLL C22 H9 SING N N 33 WLL C14 H10 SING N N 34 WLL C14 H11 SING N N 35 WLL N3 H12 SING N N 36 WLL N13 H13 SING N N 37 # 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 WLL SMILES ACDLabs 12.01 "O=C(C2=Nc1sccc1C(=O)N2)NCc3cccc(OC)c3" WLL InChI InChI 1.03 "InChI=1S/C15H13N3O3S/c1-21-10-4-2-3-9(7-10)8-16-14(20)12-17-13(19)11-5-6-22-15(11)18-12/h2-7H,8H2,1H3,(H,16,20)(H,17,18,19)" WLL InChIKey InChI 1.03 JBLVGKQIAQNLEM-UHFFFAOYSA-N WLL SMILES_CANONICAL CACTVS 3.370 "COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1" WLL SMILES CACTVS 3.370 "COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1" WLL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2" WLL SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2" # 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 WLL "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide" WLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(3-methoxyphenyl)methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WLL "Create component" 2013-01-22 PDBJ WLL "Initial release" 2014-09-24 RCSB #