data_21W # _chem_comp.id 21W _chem_comp.name "N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-22 _chem_comp.pdbx_modified_date 2013-08-30 _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 394.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21W _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 4MCB _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 21W C2 C2 C 0 1 Y N N -1.323 34.974 3.479 1.420 0.198 -1.200 C2 21W 1 21W C4 C4 C 0 1 Y N N 0.695 34.824 4.739 1.425 0.188 1.194 C4 21W 2 21W C1 C1 C 0 1 Y N N -1.734 33.746 3.964 2.628 -0.474 -1.205 C1 21W 3 21W C5 C5 C 0 1 Y N N 0.295 33.592 5.222 2.633 -0.484 1.189 C5 21W 4 21W C13 C13 C 0 1 Y N N -3.540 32.454 10.587 9.627 1.141 0.646 C13 21W 5 21W C12 C12 C 0 1 Y N N -4.676 32.264 9.835 9.520 1.202 -0.695 C12 21W 6 21W C20 C20 C 0 1 Y N N 2.965 36.718 -0.757 -3.783 -1.574 -0.001 C20 21W 7 21W C23 C23 C 0 1 Y N N 4.153 36.053 1.094 -5.383 0.142 0.009 C23 21W 8 21W C19 C19 C 0 1 Y N N 2.899 36.561 0.609 -3.977 -0.249 0.005 C19 21W 9 21W C3 C3 C 0 1 Y N N -0.115 35.524 3.863 0.818 0.529 0.000 C3 21W 10 21W C6 C6 C 0 1 Y N N -0.919 33.051 4.837 3.234 -0.816 -0.010 C6 21W 11 21W C22 C22 C 0 1 Y N N 5.066 35.874 0.059 -6.216 -0.969 -0.005 C22 21W 12 21W C10 C10 C 0 1 Y N N -2.864 31.676 8.711 8.058 -0.233 -0.018 C10 21W 13 21W C27 C27 C 0 1 N N N 6.732 35.144 1.338 -8.088 0.393 -0.004 C27 21W 14 21W C24 C24 C 0 1 N N N 4.617 35.719 2.444 -5.986 1.434 0.015 C24 21W 15 21W C17 C17 C 0 1 N N N 1.628 36.909 1.242 -2.874 0.723 0.008 C17 21W 16 21W C15 C15 C 0 1 N N N 0.314 36.860 3.329 -0.498 1.263 0.006 C15 21W 17 21W C7 C7 C 0 1 N N N -1.337 31.719 5.376 4.550 -1.549 -0.016 C7 21W 18 21W C9 C9 C 0 1 N N N -2.061 31.169 7.577 6.954 -1.259 -0.020 C9 21W 19 21W N14 N14 N 0 1 Y N N -2.421 32.086 9.884 8.702 0.228 1.076 N14 21W 20 21W N28 N28 N 0 1 N N N 6.346 35.422 0.127 -7.555 -0.793 -0.011 N28 21W 21 21W N11 N11 N 0 1 Y N N -4.226 31.767 8.648 8.552 0.354 -1.074 N11 21W 22 21W N26 N26 N 0 1 N N N 5.937 35.282 2.467 -7.332 1.519 0.017 N26 21W 23 21W N16 N16 N 0 1 N N N 1.553 36.750 2.595 -1.597 0.294 0.003 N16 21W 24 21W N8 N8 N 0 1 N N N -2.396 31.876 6.356 5.653 -0.578 -0.014 N8 21W 25 21W O25 O25 O 0 1 N N N 3.966 35.821 3.480 -5.299 2.441 0.019 O25 21W 26 21W O18 O18 O 0 1 N N N 0.682 37.323 0.574 -3.115 1.916 0.014 O18 21W 27 21W S21 S21 S 0 1 Y N N 4.448 36.284 -1.493 -5.249 -2.436 -0.009 S21 21W 28 21W H1 H1 H 0 1 N N N -1.956 35.512 2.789 0.949 0.469 -2.133 H1 21W 29 21W H2 H2 H 0 1 N N N 1.643 35.241 5.046 0.955 0.447 2.132 H2 21W 30 21W H3 H3 H 0 1 N N N -2.685 33.333 3.663 3.098 -0.733 -2.142 H3 21W 31 21W H4 H4 H 0 1 N N N 0.933 33.049 5.903 3.107 -0.750 2.122 H4 21W 32 21W H5 H5 H 0 1 N N N -3.530 32.841 11.595 10.313 1.702 1.263 H5 21W 33 21W H6 H6 H 0 1 N N N -5.698 32.464 10.121 10.110 1.826 -1.351 H6 21W 34 21W H7 H7 H 0 1 N N N 2.130 37.093 -1.330 -2.809 -2.041 -0.005 H7 21W 35 21W H8 H8 H 0 1 N N N 7.740 34.781 1.474 -9.164 0.484 -0.002 H8 21W 36 21W H9 H9 H 0 1 N N N 0.454 37.555 4.170 -0.564 1.884 0.899 H9 21W 37 21W H10 H10 H 0 1 N N N -0.468 37.248 2.659 -0.567 1.892 -0.881 H10 21W 38 21W H11 H11 H 0 1 N N N -1.700 31.091 4.549 4.619 -2.179 0.871 H11 21W 39 21W H12 H12 H 0 1 N N N -0.472 31.234 5.852 4.616 -2.171 -0.909 H12 21W 40 21W H13 H13 H 0 1 N N N -2.265 30.097 7.441 7.036 -1.879 -0.913 H13 21W 41 21W H14 H14 H 0 1 N N N -0.993 31.314 7.797 7.040 -1.887 0.867 H14 21W 42 21W H15 H15 H 0 1 N N N -1.471 32.121 10.195 8.538 -0.036 1.994 H15 21W 43 21W H17 H17 H 0 1 N N N 6.339 35.053 3.354 -7.760 2.389 0.022 H17 21W 44 21W H18 H18 H 0 1 N N N 2.392 36.549 3.100 -1.405 -0.657 -0.002 H18 21W 45 21W H19 H19 H 0 1 N N N -2.515 32.848 6.560 5.574 0.059 -0.793 H19 21W 46 # 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 21W S21 C20 SING Y N 1 21W S21 C22 SING Y N 2 21W C20 C19 DOUB Y N 3 21W C22 N28 SING N N 4 21W C22 C23 DOUB Y N 5 21W N28 C27 DOUB N N 6 21W O18 C17 DOUB N N 7 21W C19 C23 SING Y N 8 21W C19 C17 SING N N 9 21W C23 C24 SING N N 10 21W C17 N16 SING N N 11 21W C27 N26 SING N N 12 21W C24 N26 SING N N 13 21W C24 O25 DOUB N N 14 21W N16 C15 SING N N 15 21W C15 C3 SING N N 16 21W C2 C3 DOUB Y N 17 21W C2 C1 SING Y N 18 21W C3 C4 SING Y N 19 21W C1 C6 DOUB Y N 20 21W C4 C5 DOUB Y N 21 21W C6 C5 SING Y N 22 21W C6 C7 SING N N 23 21W C7 N8 SING N N 24 21W N8 C9 SING N N 25 21W C9 C10 SING N N 26 21W N11 C10 DOUB Y N 27 21W N11 C12 SING Y N 28 21W C10 N14 SING Y N 29 21W C12 C13 DOUB Y N 30 21W N14 C13 SING Y N 31 21W C2 H1 SING N N 32 21W C4 H2 SING N N 33 21W C1 H3 SING N N 34 21W C5 H4 SING N N 35 21W C13 H5 SING N N 36 21W C12 H6 SING N N 37 21W C20 H7 SING N N 38 21W C27 H8 SING N N 39 21W C15 H9 SING N N 40 21W C15 H10 SING N N 41 21W C7 H11 SING N N 42 21W C7 H12 SING N N 43 21W C9 H13 SING N N 44 21W C9 H14 SING N N 45 21W N14 H15 SING N N 46 21W N26 H17 SING N N 47 21W N16 H18 SING N N 48 21W N8 H19 SING N N 49 # 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 21W SMILES ACDLabs 12.01 "O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CNCc4nccn4" 21W InChI InChI 1.03 "InChI=1S/C19H18N6O2S/c26-17(14-10-28-19-16(14)18(27)24-11-25-19)23-8-13-3-1-12(2-4-13)7-20-9-15-21-5-6-22-15/h1-6,10-11,20H,7-9H2,(H,21,22)(H,23,26)(H,24,25,27)" 21W InChIKey InChI 1.03 RLANZYKQCHLLJS-UHFFFAOYSA-N 21W SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34" 21W SMILES CACTVS 3.385 "O=C(NCc1ccc(CNCc2[nH]ccn2)cc1)c3csc4N=CNC(=O)c34" 21W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4" 21W SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4" # 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 21W "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" 21W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-5-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 21W "Create component" 2013-08-22 RCSB 21W "Initial release" 2013-09-04 RCSB #