data_Y46 # _chem_comp.id Y46 _chem_comp.name "N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 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 2012-05-02 _chem_comp.pdbx_modified_date 2014-09-05 _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 372.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y46 _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 4ASP _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 Y46 CAW CAW C 0 1 Y N N 21.075 26.898 58.895 -4.579 -0.722 0.723 CAW Y46 1 Y46 CAX CAX C 0 1 Y N N 21.338 27.941 58.011 -5.189 -1.881 0.281 CAX Y46 2 Y46 CBA CBA C 0 1 Y N N 21.016 27.805 56.666 -5.217 -2.175 -1.069 CBA Y46 3 Y46 CAZ CAZ C 0 1 Y N N 20.441 26.620 56.223 -4.636 -1.310 -1.977 CAZ Y46 4 Y46 CAY CAY C 0 1 Y N N 20.178 25.580 57.110 -4.027 -0.151 -1.535 CAY Y46 5 Y46 CAV CAV C 0 1 Y N N 20.510 25.697 58.458 -3.997 0.142 -0.185 CAV Y46 6 Y46 CAU CAU C 0 1 N N N 20.238 24.679 59.391 -3.333 1.406 0.298 CAU Y46 7 Y46 NAN NAN N 0 1 N N N 20.957 23.369 59.208 -1.919 1.139 0.576 NAN Y46 8 Y46 CAO CAO C 0 1 N N N 22.104 23.068 59.887 -0.983 1.299 -0.420 CAO Y46 9 Y46 NAP NAP N 0 1 N N N 22.706 23.928 60.723 -1.368 1.709 -1.676 NAP Y46 10 Y46 CAM CAM C 0 1 N N N 20.382 22.444 58.405 -1.543 0.744 1.807 CAM Y46 11 Y46 OAL OAL O 0 1 N N N 19.333 22.708 57.826 -2.384 0.613 2.676 OAL Y46 12 Y46 NAD NAD N 0 1 N N N 20.955 21.191 58.203 -0.253 0.491 2.090 NAD Y46 13 Y46 CAE CAE C 0 1 N N N 22.150 20.860 58.865 0.697 0.629 1.145 CAE Y46 14 Y46 OAA OAA O 0 1 N N N 22.647 19.750 58.684 1.865 0.398 1.410 OAA Y46 15 Y46 CAF CAF C 0 1 N N N 22.735 21.825 59.701 0.334 1.046 -0.149 CAF Y46 16 Y46 NAG NAG N 0 1 N N N 23.842 21.504 60.411 1.316 1.203 -1.154 NAG Y46 17 Y46 SAH SAH S 0 1 N N N 25.367 21.869 59.962 2.921 1.042 -0.777 SAH Y46 18 Y46 OAC OAC O 0 1 N N N 25.548 23.372 59.900 3.638 1.225 -1.990 OAC Y46 19 Y46 OAQ OAQ O 0 1 N N N 26.315 21.236 60.990 3.141 1.832 0.383 OAQ Y46 20 Y46 CAI CAI C 0 1 Y N N 25.656 21.132 58.385 3.177 -0.633 -0.295 CAI Y46 21 Y46 CAJ CAJ C 0 1 Y N N 25.171 21.751 57.238 2.891 -1.658 -1.177 CAJ Y46 22 Y46 CAK CAK C 0 1 Y N N 25.388 21.169 56.000 3.092 -2.973 -0.799 CAK Y46 23 Y46 CAT CAT C 0 1 Y N N 26.097 19.977 55.907 3.580 -3.262 0.462 CAT Y46 24 Y46 CAS CAS C 0 1 Y N N 26.564 19.356 57.058 3.868 -2.237 1.344 CAS Y46 25 Y46 CAR CAR C 0 1 Y N N 26.348 19.927 58.299 3.671 -0.923 0.964 CAR Y46 26 Y46 HAW HAW H 0 1 N N N 21.313 27.020 59.941 -4.561 -0.490 1.778 HAW Y46 27 Y46 HAX HAX H 0 1 N N N 21.791 28.853 58.370 -5.643 -2.557 0.990 HAX Y46 28 Y46 HBA HBA H 0 1 N N N 21.210 28.611 55.973 -5.693 -3.081 -1.415 HBA Y46 29 Y46 HAZ HAZ H 0 1 N N N 20.195 26.505 55.178 -4.657 -1.540 -3.033 HAZ Y46 30 Y46 HAY HAY H 0 1 N N N 19.712 24.674 56.750 -3.572 0.525 -2.245 HAY Y46 31 Y46 HAU1 HAU1 H 0 0 N N N 20.500 25.064 60.387 -3.412 2.175 -0.471 HAU1 Y46 32 Y46 HAU2 HAU2 H 0 0 N N N 19.158 24.473 59.350 -3.824 1.750 1.208 HAU2 Y46 33 Y46 HAP1 HAP1 H 0 0 N N N 23.525 23.502 61.108 -2.308 1.842 -1.876 HAP1 Y46 34 Y46 HAP2 HAP2 H 0 0 N N N 22.965 24.754 60.222 -0.700 1.864 -2.361 HAP2 Y46 35 Y46 HAD HAD H 0 1 N N N 20.519 20.531 57.591 -0.004 0.207 2.984 HAD Y46 36 Y46 HAG HAG H 0 1 N N N 23.718 21.927 61.308 1.050 1.405 -2.065 HAG Y46 37 Y46 HAJ HAJ H 0 1 N N N 24.628 22.681 57.312 2.509 -1.432 -2.162 HAJ Y46 38 Y46 HAR HAR H 0 1 N N N 26.713 19.443 59.193 3.899 -0.122 1.651 HAR Y46 39 Y46 HAK HAK H 0 1 N N N 25.006 21.641 55.107 2.867 -3.773 -1.488 HAK Y46 40 Y46 HAT HAT H 0 1 N N N 26.285 19.534 54.940 3.737 -4.289 0.758 HAT Y46 41 Y46 HAS HAS H 0 1 N N N 27.099 18.421 56.984 4.249 -2.463 2.329 HAS Y46 42 # 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 Y46 CAW CAX SING Y N 1 Y46 CAW CAV DOUB Y N 2 Y46 CAX CBA DOUB Y N 3 Y46 CBA CAZ SING Y N 4 Y46 CAZ CAY DOUB Y N 5 Y46 CAY CAV SING Y N 6 Y46 CAV CAU SING N N 7 Y46 CAU NAN SING N N 8 Y46 NAN CAO SING N N 9 Y46 NAN CAM SING N N 10 Y46 CAO NAP SING N N 11 Y46 CAO CAF DOUB N N 12 Y46 CAM OAL DOUB N N 13 Y46 CAM NAD SING N N 14 Y46 NAD CAE SING N N 15 Y46 CAE OAA DOUB N N 16 Y46 CAE CAF SING N N 17 Y46 CAF NAG SING N N 18 Y46 NAG SAH SING N N 19 Y46 SAH OAQ DOUB N N 20 Y46 SAH OAC DOUB N N 21 Y46 SAH CAI SING N N 22 Y46 CAI CAJ SING Y N 23 Y46 CAI CAR DOUB Y N 24 Y46 CAJ CAK DOUB Y N 25 Y46 CAK CAT SING Y N 26 Y46 CAT CAS DOUB Y N 27 Y46 CAS CAR SING Y N 28 Y46 CAW HAW SING N N 29 Y46 CAX HAX SING N N 30 Y46 CBA HBA SING N N 31 Y46 CAZ HAZ SING N N 32 Y46 CAY HAY SING N N 33 Y46 CAU HAU1 SING N N 34 Y46 CAU HAU2 SING N N 35 Y46 NAP HAP1 SING N N 36 Y46 NAP HAP2 SING N N 37 Y46 NAD HAD SING N N 38 Y46 NAG HAG SING N N 39 Y46 CAJ HAJ SING N N 40 Y46 CAR HAR SING N N 41 Y46 CAK HAK SING N N 42 Y46 CAT HAT SING N N 43 Y46 CAS HAS 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 Y46 SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3" Y46 InChI InChI 1.03 "InChI=1S/C17H16N4O4S/c18-15-14(20-26(24,25)13-9-5-2-6-10-13)16(22)19-17(23)21(15)11-12-7-3-1-4-8-12/h1-10,20H,11,18H2,(H,19,22,23)" Y46 InChIKey InChI 1.03 VEUJHCYBBDYKBP-UHFFFAOYSA-N Y46 SMILES_CANONICAL CACTVS 3.385 "NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3" Y46 SMILES CACTVS 3.385 "NC1=C(N[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3" Y46 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N" Y46 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N" # 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 Y46 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzenesulfonamide" Y46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]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 Y46 "Create component" 2012-05-02 EBI Y46 "Initial release" 2012-10-26 RCSB Y46 "Modify descriptor" 2014-09-05 RCSB #