data_9D3 # _chem_comp.id 9D3 _chem_comp.name "N-({4-[(diethylamino)methyl]phenyl}methyl)-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 H22 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-16 _chem_comp.pdbx_modified_date 2019-03-01 _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 370.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D3 _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 5ZHM _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 9D3 CAA C1 C 0 1 N N N 47.715 123.282 20.650 -5.477 2.978 -0.896 CAA 9D3 1 9D3 CAK C2 C 0 1 N N N 48.259 122.209 19.676 -5.566 1.482 -1.200 CAK 9D3 2 9D3 NAZ N1 N 0 1 N N N 47.880 120.804 20.004 -5.915 0.752 0.026 NAZ 9D3 3 9D3 CAL C3 C 0 1 N N N 48.639 120.260 21.167 -7.269 1.097 0.477 CAL 9D3 4 9D3 CAB C4 C 0 1 N N N 47.784 120.127 22.440 -7.450 0.660 1.932 CAB 9D3 5 9D3 CAN C5 C 0 1 N N N 48.196 119.959 18.822 -5.777 -0.698 -0.167 CAN 9D3 6 9D3 CAU C6 C 0 1 Y N N 47.091 119.213 18.394 -4.317 -1.070 -0.154 CAU 9D3 7 9D3 CAH C7 C 0 1 Y N N 46.342 119.662 17.297 -3.625 -1.193 -1.344 CAH 9D3 8 9D3 CAF C8 C 0 1 Y N N 45.213 118.965 16.849 -2.285 -1.535 -1.332 CAF 9D3 9 9D3 CAG C9 C 0 1 Y N N 46.738 118.016 19.035 -3.669 -1.284 1.049 CAG 9D3 10 9D3 CAE C10 C 0 1 Y N N 45.612 117.311 18.590 -2.330 -1.625 1.061 CAE 9D3 11 9D3 CAT C11 C 0 1 Y N N 44.844 117.798 17.515 -1.639 -1.754 -0.130 CAT 9D3 12 9D3 CAM C12 C 0 1 N N N 43.734 117.105 17.096 -0.179 -2.128 -0.117 CAM 9D3 13 9D3 NAP N2 N 0 1 N N N 44.175 116.193 16.047 0.636 -0.912 -0.053 NAP 9D3 14 9D3 CAS C13 C 0 1 N N N 44.017 114.869 16.109 1.981 -1.002 -0.031 CAS 9D3 15 9D3 OAC O1 O 0 1 N N N 43.511 114.344 17.108 2.518 -2.093 -0.064 OAC 9D3 16 9D3 CAV C14 C 0 1 Y N N 44.456 114.100 15.069 2.798 0.218 0.034 CAV 9D3 17 9D3 CAY C15 C 0 1 Y N N 44.841 114.477 13.790 4.257 0.199 0.055 CAY 9D3 18 9D3 CAW C16 C 0 1 N N N 44.918 115.680 13.132 5.170 -0.896 0.027 CAW 9D3 19 9D3 OAD O2 O 0 1 N N N 44.601 116.764 13.638 4.763 -2.044 -0.023 OAD 9D3 20 9D3 NAQ N3 N 0 1 N N N 45.369 115.769 11.769 6.493 -0.636 0.056 NAQ 9D3 21 9D3 CAI C17 C 0 1 N N N 45.659 114.682 11.086 6.937 0.645 0.112 CAI 9D3 22 9D3 NAO N4 N 0 1 N N N 45.546 113.464 11.754 6.118 1.655 0.138 NAO 9D3 23 9D3 CAX C18 C 0 1 Y N N 45.183 113.382 13.043 4.779 1.484 0.111 CAX 9D3 24 9D3 SAR S1 S 0 1 Y N N 44.971 111.972 13.933 3.469 2.655 0.136 SAR 9D3 25 9D3 CAJ C19 C 0 1 Y N N 44.435 112.764 15.295 2.272 1.449 0.072 CAJ 9D3 26 9D3 H1 H1 H 0 1 N N N 48.048 124.278 20.323 -5.219 3.520 -1.806 H1 9D3 27 9D3 H2 H2 H 0 1 N N N 46.616 123.247 20.657 -6.440 3.331 -0.525 H2 9D3 28 9D3 H3 H3 H 0 1 N N N 48.094 123.083 21.663 -4.711 3.151 -0.140 H3 9D3 29 9D3 H4 H4 H 0 1 N N N 49.357 122.274 19.676 -6.332 1.309 -1.956 H4 9D3 30 9D3 H5 H5 H 0 1 N N N 47.878 122.438 18.670 -4.603 1.129 -1.571 H5 9D3 31 9D3 H7 H7 H 0 1 N N N 49.024 119.265 20.899 -7.414 2.175 0.401 H7 9D3 32 9D3 H8 H8 H 0 1 N N N 49.482 120.934 21.381 -8.002 0.588 -0.150 H8 9D3 33 9D3 H9 H9 H 0 1 N N N 48.401 119.722 23.256 -8.461 0.900 2.260 H9 9D3 34 9D3 H10 H10 H 0 1 N N N 47.399 121.116 22.728 -7.288 -0.415 2.010 H10 9D3 35 9D3 H11 H11 H 0 1 N N N 46.941 119.448 22.246 -6.730 1.183 2.560 H11 9D3 36 9D3 H12 H12 H 0 1 N N N 49.009 119.267 19.088 -6.293 -1.222 0.638 H12 9D3 37 9D3 H13 H13 H 0 1 N N N 48.524 120.610 17.999 -6.216 -0.980 -1.124 H13 9D3 38 9D3 H14 H14 H 0 1 N N N 46.642 120.565 16.786 -4.130 -1.022 -2.283 H14 9D3 39 9D3 H15 H15 H 0 1 N N N 44.641 119.324 16.006 -1.744 -1.632 -2.261 H15 9D3 40 9D3 H16 H16 H 0 1 N N N 47.326 117.643 19.860 -4.209 -1.183 1.979 H16 9D3 41 9D3 H17 H17 H 0 1 N N N 45.331 116.388 19.075 -1.823 -1.791 2.000 H17 9D3 42 9D3 H18 H18 H 0 1 N N N 42.981 117.802 16.700 0.029 -2.751 0.753 H18 9D3 43 9D3 H19 H19 H 0 1 N N N 43.304 116.538 17.934 0.063 -2.680 -1.025 H19 9D3 44 9D3 H20 H20 H 0 1 N N N 44.619 116.580 15.239 0.208 -0.042 -0.026 H20 9D3 45 9D3 H21 H21 H 0 1 N N N 45.971 114.732 10.053 8.000 0.831 0.135 H21 9D3 46 9D3 H23 H23 H 0 1 N N N 44.121 112.289 16.213 1.211 1.652 0.060 H23 9D3 47 9D3 H6 H6 H 0 1 N N N 45.463 116.666 11.336 7.129 -1.367 0.039 H6 9D3 48 # # 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 9D3 CAI NAO DOUB N N 1 9D3 CAI NAQ SING N N 2 9D3 NAO CAX SING N N 3 9D3 NAQ CAW SING N N 4 9D3 CAX CAY DOUB Y N 5 9D3 CAX SAR SING Y N 6 9D3 CAW OAD DOUB N N 7 9D3 CAW CAY SING N N 8 9D3 CAY CAV SING Y N 9 9D3 SAR CAJ SING Y N 10 9D3 CAV CAJ DOUB Y N 11 9D3 CAV CAS SING N N 12 9D3 NAP CAS SING N N 13 9D3 NAP CAM SING N N 14 9D3 CAS OAC DOUB N N 15 9D3 CAF CAH DOUB Y N 16 9D3 CAF CAT SING Y N 17 9D3 CAM CAT SING N N 18 9D3 CAH CAU SING Y N 19 9D3 CAT CAE DOUB Y N 20 9D3 CAU CAN SING N N 21 9D3 CAU CAG DOUB Y N 22 9D3 CAE CAG SING Y N 23 9D3 CAN NAZ SING N N 24 9D3 CAK NAZ SING N N 25 9D3 CAK CAA SING N N 26 9D3 NAZ CAL SING N N 27 9D3 CAL CAB SING N N 28 9D3 CAA H1 SING N N 29 9D3 CAA H2 SING N N 30 9D3 CAA H3 SING N N 31 9D3 CAK H4 SING N N 32 9D3 CAK H5 SING N N 33 9D3 CAL H7 SING N N 34 9D3 CAL H8 SING N N 35 9D3 CAB H9 SING N N 36 9D3 CAB H10 SING N N 37 9D3 CAB H11 SING N N 38 9D3 CAN H12 SING N N 39 9D3 CAN H13 SING N N 40 9D3 CAH H14 SING N N 41 9D3 CAF H15 SING N N 42 9D3 CAG H16 SING N N 43 9D3 CAE H17 SING N N 44 9D3 CAM H18 SING N N 45 9D3 CAM H19 SING N N 46 9D3 NAP H20 SING N N 47 9D3 CAI H21 SING N N 48 9D3 CAJ H23 SING N N 49 9D3 NAQ H6 SING N N 50 # # 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 9D3 SMILES ACDLabs 12.01 "CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3" 9D3 InChI InChI 1.03 "InChI=1S/C19H22N4O2S/c1-3-23(4-2)10-14-7-5-13(6-8-14)9-20-17(24)15-11-26-19-16(15)18(25)21-12-22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22,25)" 9D3 InChIKey InChI 1.03 SNPTXDKRQKLKGA-UHFFFAOYSA-N 9D3 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1" 9D3 SMILES CACTVS 3.385 "CCN(CC)Cc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1" 9D3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3" 9D3 SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3" # # 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 9D3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" 9D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-oxidanylidene-3~{H}-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 9D3 "Create component" 2018-03-16 RCSB 9D3 "Initial release" 2019-03-06 RCSB ##