data_LD6 # _chem_comp.id LD6 _chem_comp.name "N-(6-Amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F 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 2016-03-07 _chem_comp.pdbx_modified_date 2017-03-17 _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 404.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD6 _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 5FYE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 LD6 CAY CAY C 0 1 Y N N 20.951 26.771 59.099 -4.827 -0.435 -0.203 CAY LD6 1 LD6 CAZ CAZ C 0 1 Y N N 21.262 27.837 58.243 -5.597 -0.039 -1.283 CAZ LD6 2 LD6 FBB FBB F 0 1 N N N 21.828 28.772 58.768 -6.409 -0.928 -1.897 FBB LD6 3 LD6 CBA CBA C 0 1 Y N N 20.933 27.858 56.875 -5.534 1.268 -1.734 CBA LD6 4 LD6 CAX CAX C 0 1 Y N N 20.275 26.765 56.359 -4.703 2.177 -1.105 CAX LD6 5 LD6 CAW CAW C 0 1 Y N N 19.958 25.685 57.221 -3.935 1.780 -0.027 CAW LD6 6 LD6 CAV CAV C 0 1 Y N N 20.299 25.647 58.607 -3.997 0.474 0.425 CAV LD6 7 LD6 CAU CAU C 0 1 N N N 19.973 24.604 59.500 -3.160 0.043 1.601 CAU LD6 8 LD6 NAQ NAQ N 0 1 N N N 20.787 23.332 59.359 -1.862 -0.442 1.125 NAQ LD6 9 LD6 CAR CAR C 0 1 N N N 21.933 23.010 60.101 -0.811 0.437 0.991 CAR LD6 10 LD6 NAS NAS N 0 1 N N N 22.472 23.834 61.046 -0.973 1.768 1.302 NAS LD6 11 LD6 CAP CAP C 0 1 N N N 20.327 22.488 58.455 -1.703 -1.744 0.827 CAP LD6 12 LD6 OAO OAO O 0 1 N N N 19.321 22.825 57.881 -2.641 -2.507 0.957 OAO LD6 13 LD6 NAG NAG N 0 1 N N N 20.932 21.264 58.152 -0.522 -2.216 0.388 NAG LD6 14 LD6 CAH CAH C 0 1 N N N 22.110 20.889 58.876 0.533 -1.391 0.236 CAH LD6 15 LD6 OAA OAA O 0 1 N N N 22.658 19.803 58.635 1.600 -1.827 -0.163 OAA LD6 16 LD6 CAI CAI C 0 1 N N N 22.621 21.785 59.846 0.398 -0.026 0.545 CAI LD6 17 LD6 NAJ NAJ N 0 1 N N N 23.749 21.412 60.524 1.494 0.855 0.399 NAJ LD6 18 LD6 CAB CAB C 0 1 N N N 23.614 20.452 61.642 1.321 2.128 -0.306 CAB LD6 19 LD6 SAK SAK S 0 1 N N N 25.319 21.949 59.970 2.973 0.448 1.023 SAK LD6 20 LD6 OAT OAT O 0 1 N N N 25.223 23.428 59.752 3.476 1.616 1.656 OAT LD6 21 LD6 OAC OAC O 0 1 N N N 26.480 21.600 60.926 2.796 -0.788 1.700 OAC LD6 22 LD6 CAL CAL C 0 1 Y N N 25.608 21.170 58.347 4.042 0.121 -0.339 CAL LD6 23 LD6 CAM CAM C 0 1 Y N N 26.062 19.891 58.277 4.787 1.144 -0.894 CAM LD6 24 LD6 CAN CAN C 0 1 Y N N 26.296 19.328 57.056 5.626 0.888 -1.963 CAN LD6 25 LD6 CAF CAF C 0 1 Y N N 26.066 20.030 55.893 5.719 -0.393 -2.476 CAF LD6 26 LD6 CAE CAE C 0 1 Y N N 25.611 21.312 55.955 4.975 -1.416 -1.920 CAE LD6 27 LD6 CAD CAD C 0 1 Y N N 25.348 21.868 57.186 4.140 -1.160 -0.849 CAD LD6 28 LD6 HAY HAY H 0 1 N N N 21.219 26.824 60.144 -4.878 -1.454 0.153 HAY LD6 29 LD6 HBA HBA H 0 1 N N N 21.188 28.702 56.252 -6.134 1.578 -2.577 HBA LD6 30 LD6 HAX HAX H 0 1 N N N 20.004 26.731 55.314 -4.654 3.197 -1.457 HAX LD6 31 LD6 HAW HAW H 0 1 N N N 19.427 24.841 56.805 -3.286 2.490 0.464 HAW LD6 32 LD6 HAU1 HAU1 H 0 0 N N N 20.112 24.981 60.524 -3.008 0.891 2.269 HAU1 LD6 33 LD6 HAU2 HAU2 H 0 0 N N N 18.915 24.346 59.345 -3.671 -0.755 2.138 HAU2 LD6 34 LD6 HAS1 HAS1 H 0 0 N N N 23.281 23.401 61.444 -1.801 2.074 1.703 HAS1 LD6 35 LD6 HAS2 HAS2 H 0 0 N N N 22.733 24.701 60.622 -0.260 2.399 1.119 HAS2 LD6 36 LD6 HAG HAG H 0 1 N N N 20.552 20.665 57.447 -0.429 -3.158 0.178 HAG LD6 37 LD6 HAB1 HAB1 H 0 0 N N N 24.604 20.256 62.080 1.589 2.950 0.358 HAB1 LD6 38 LD6 HAB2 HAB2 H 0 0 N N N 22.951 20.875 62.411 1.965 2.147 -1.185 HAB2 LD6 39 LD6 HAB3 HAB3 H 0 0 N N N 23.187 19.510 61.267 0.281 2.234 -0.615 HAB3 LD6 40 LD6 HAM HAM H 0 1 N N N 26.236 19.325 59.180 4.714 2.145 -0.493 HAM LD6 41 LD6 HAD HAD H 0 1 N N N 24.933 22.863 57.244 3.561 -1.961 -0.412 HAD LD6 42 LD6 HAN HAN H 0 1 N N N 26.668 18.315 57.000 6.207 1.687 -2.397 HAN LD6 43 LD6 HAF HAF H 0 1 N N N 26.246 19.565 54.935 6.374 -0.593 -3.311 HAF LD6 44 LD6 HAE HAE H 0 1 N N N 25.459 21.884 55.052 5.048 -2.416 -2.321 HAE LD6 45 # 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 LD6 CAY CAZ SING Y N 1 LD6 CAY CAV DOUB Y N 2 LD6 CAZ FBB SING N N 3 LD6 CAZ CBA DOUB Y N 4 LD6 CBA CAX SING Y N 5 LD6 CAX CAW DOUB Y N 6 LD6 CAW CAV SING Y N 7 LD6 CAV CAU SING N N 8 LD6 CAU NAQ SING N N 9 LD6 NAQ CAR SING N N 10 LD6 NAQ CAP SING N N 11 LD6 CAR NAS SING N N 12 LD6 CAR CAI DOUB N N 13 LD6 CAP OAO DOUB N N 14 LD6 CAP NAG SING N N 15 LD6 NAG CAH SING N N 16 LD6 CAH OAA DOUB N N 17 LD6 CAH CAI SING N N 18 LD6 CAI NAJ SING N N 19 LD6 NAJ CAB SING N N 20 LD6 NAJ SAK SING N N 21 LD6 SAK OAT DOUB N N 22 LD6 SAK OAC DOUB N N 23 LD6 SAK CAL SING N N 24 LD6 CAL CAM SING Y N 25 LD6 CAL CAD DOUB Y N 26 LD6 CAM CAN DOUB Y N 27 LD6 CAN CAF SING Y N 28 LD6 CAF CAE DOUB Y N 29 LD6 CAE CAD SING Y N 30 LD6 CAY HAY SING N N 31 LD6 CBA HBA SING N N 32 LD6 CAX HAX SING N N 33 LD6 CAW HAW SING N N 34 LD6 CAU HAU1 SING N N 35 LD6 CAU HAU2 SING N N 36 LD6 NAS HAS1 SING N N 37 LD6 NAS HAS2 SING N N 38 LD6 NAG HAG SING N N 39 LD6 CAB HAB1 SING N N 40 LD6 CAB HAB2 SING N N 41 LD6 CAB HAB3 SING N N 42 LD6 CAM HAM SING N N 43 LD6 CAD HAD SING N N 44 LD6 CAN HAN SING N N 45 LD6 CAF HAF SING N N 46 LD6 CAE HAE SING N N 47 # 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 LD6 InChI InChI 1.03 "InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)" LD6 InChIKey InChI 1.03 UTULDMQEJDMUBS-UHFFFAOYSA-N LD6 SMILES_CANONICAL CACTVS 3.385 "CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" LD6 SMILES CACTVS 3.385 "CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3" LD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O)(=O)c3ccccc3" LD6 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O)(=O)c3ccccc3" # 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 LD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-azanyl-1-[(3-fluorophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LD6 "Create component" 2016-03-07 EBI LD6 "Initial release" 2017-03-22 RCSB #