data_N5Y # _chem_comp.id N5Y _chem_comp.name "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-03 _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 350.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5Y _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 4ASY _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 N5Y CAY CAY C 0 1 Y N N -12.790 -43.121 20.241 -4.190 -0.353 -0.580 CAY N5Y 1 N5Y CAZ CAZ C 0 1 Y N N -13.915 -43.886 20.530 -5.318 -0.138 0.190 CAZ N5Y 2 N5Y CBA CBA C 0 1 Y N N -13.792 -45.153 21.101 -5.325 -0.503 1.523 CBA N5Y 3 N5Y CAX CAX C 0 1 Y N N -12.541 -45.661 21.398 -4.203 -1.081 2.087 CAX N5Y 4 N5Y CAW CAW C 0 1 Y N N -11.415 -44.896 21.105 -3.075 -1.296 1.318 CAW N5Y 5 N5Y CAV CAV C 0 1 Y N N -11.532 -43.620 20.540 -3.068 -0.932 -0.016 CAV N5Y 6 N5Y CAU CAU C 0 1 N N N -10.349 -42.942 20.276 -1.840 -1.171 -0.856 CAU N5Y 7 N5Y NAN NAN N 0 1 N N N -10.293 -41.446 20.401 -0.967 0.003 -0.790 NAN N5Y 8 N5Y CAO CAO C 0 1 N N N -9.718 -40.840 21.474 -0.002 0.083 0.188 CAO N5Y 9 N5Y NAP NAP N 0 1 N N N -9.254 -41.555 22.515 0.147 -0.932 1.102 NAP N5Y 10 N5Y CAM CAM C 0 1 N N N -10.720 -40.716 19.368 -1.109 0.994 -1.689 CAM N5Y 11 N5Y OAL OAL O 0 1 N N N -11.200 -41.273 18.389 -1.964 0.902 -2.548 OAL N5Y 12 N5Y NAD NAD N 0 1 N N N -10.653 -39.334 19.376 -0.322 2.084 -1.654 NAD N5Y 13 N5Y CAE CAE C 0 1 N N N -10.106 -38.658 20.454 0.634 2.215 -0.714 CAE N5Y 14 N5Y OAA OAA O 0 1 N N N -10.086 -37.426 20.414 1.342 3.207 -0.692 OAA N5Y 15 N5Y CAF CAF C 0 1 N N N -9.654 -39.423 21.549 0.814 1.195 0.239 CAF N5Y 16 N5Y NAG NAG N 0 1 N N N -9.042 -38.800 22.599 1.812 1.306 1.229 NAG N5Y 17 N5Y OAC OAC O 0 1 N N N -8.808 -37.331 24.264 3.635 0.461 2.178 OAC N5Y 18 N5Y CA0 CA0 C 0 1 N N N -9.549 -37.889 23.440 2.807 0.399 1.288 CA0 N5Y 19 N5Y CAT CAT C 0 1 Y N N -10.922 -37.590 23.420 2.893 -0.672 0.273 CAT N5Y 20 N5Y CAS CAS C 0 1 Y N N -11.293 -36.279 23.685 3.546 -1.869 0.569 CAS N5Y 21 N5Y CAR CAR C 0 1 Y N N -12.629 -35.921 23.690 3.622 -2.864 -0.383 CAR N5Y 22 N5Y CAI CAI C 0 1 Y N N -13.624 -36.849 23.457 3.052 -2.677 -1.630 CAI N5Y 23 N5Y CAJ CAJ C 0 1 Y N N -13.270 -38.172 23.204 2.404 -1.493 -1.931 CAJ N5Y 24 N5Y CAA CAA C 0 1 N N N -7.576 -38.947 22.679 1.768 2.408 2.194 CAA N5Y 25 N5Y CAK CAK C 0 1 Y N N -11.926 -38.540 23.189 2.316 -0.492 -0.985 CAK N5Y 26 N5Y HAW HAW H 0 1 N N N -10.434 -45.294 21.317 -2.198 -1.747 1.759 HAW N5Y 27 N5Y HAX HAX H 0 1 N N N -12.439 -46.636 21.850 -4.208 -1.365 3.129 HAX N5Y 28 N5Y HBA HBA H 0 1 N N N -14.675 -45.738 21.311 -6.206 -0.335 2.124 HBA N5Y 29 N5Y HAZ HAZ H 0 1 N N N -14.897 -43.494 20.309 -6.194 0.314 -0.251 HAZ N5Y 30 N5Y HAY HAY H 0 1 N N N -12.896 -42.147 19.788 -4.186 -0.072 -1.623 HAY N5Y 31 N5Y HAU1 HAU1 H 0 0 N N N -9.592 -43.346 20.964 -1.306 -2.043 -0.479 HAU1 N5Y 32 N5Y HAU2 HAU2 H 0 0 N N N -10.069 -43.184 19.240 -2.136 -1.345 -1.891 HAU2 N5Y 33 N5Y HAP1 HAP1 H 0 0 N N N -8.870 -40.936 23.200 -0.344 -1.761 0.990 HAP1 N5Y 34 N5Y HAP2 HAP2 H 0 0 N N N -10.004 -42.078 22.921 0.742 -0.819 1.860 HAP2 N5Y 35 N5Y HAD HAD H 0 1 N N N -11.003 -38.817 18.595 -0.445 2.785 -2.314 HAD N5Y 36 N5Y HAA1 HAA1 H 0 0 N N N -7.200 -38.406 23.560 1.275 2.073 3.106 HAA1 N5Y 37 N5Y HAA2 HAA2 H 0 0 N N N -7.319 -40.013 22.767 2.783 2.730 2.425 HAA2 N5Y 38 N5Y HAA3 HAA3 H 0 0 N N N -7.116 -38.532 21.770 1.211 3.243 1.766 HAA3 N5Y 39 N5Y HAI HAI H 0 1 N N N -14.663 -36.553 23.471 3.118 -3.458 -2.374 HAI N5Y 40 N5Y HAJ HAJ H 0 1 N N N -14.036 -38.911 23.020 1.961 -1.353 -2.906 HAJ N5Y 41 N5Y HAR HAR H 0 1 N N N -12.900 -34.893 23.880 4.127 -3.791 -0.155 HAR N5Y 42 N5Y HAK HAK H 0 1 N N N -11.655 -39.568 22.997 1.809 0.432 -1.221 HAK N5Y 43 N5Y HAS HAS H 0 1 N N N -10.536 -35.536 23.888 3.991 -2.016 1.542 HAS N5Y 44 # 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 N5Y CAW CAX DOUB Y N 1 N5Y CAW CAV SING Y N 2 N5Y CAX CBA SING Y N 3 N5Y CBA CAZ DOUB Y N 4 N5Y CAZ CAY SING Y N 5 N5Y CAY CAV DOUB Y N 6 N5Y CAV CAU SING N N 7 N5Y CAU NAN SING N N 8 N5Y NAN CAO SING N N 9 N5Y NAN CAM SING N N 10 N5Y CAO NAP SING N N 11 N5Y CAO CAF DOUB N N 12 N5Y CAM OAL DOUB N N 13 N5Y CAM NAD SING N N 14 N5Y NAD CAE SING N N 15 N5Y CAE OAA DOUB N N 16 N5Y CAE CAF SING N N 17 N5Y CAF NAG SING N N 18 N5Y NAG CA0 SING N N 19 N5Y NAG CAA SING N N 20 N5Y OAC CA0 DOUB N N 21 N5Y CAI CAJ DOUB Y N 22 N5Y CAI CAR SING Y N 23 N5Y CAJ CAK SING Y N 24 N5Y CA0 CAT SING N N 25 N5Y CAK CAT DOUB Y N 26 N5Y CAT CAS SING Y N 27 N5Y CAS CAR DOUB Y N 28 N5Y CAW HAW SING N N 29 N5Y CAX HAX SING N N 30 N5Y CBA HBA SING N N 31 N5Y CAZ HAZ SING N N 32 N5Y CAY HAY SING N N 33 N5Y CAU HAU1 SING N N 34 N5Y CAU HAU2 SING N N 35 N5Y NAP HAP1 SING N N 36 N5Y NAP HAP2 SING N N 37 N5Y NAD HAD SING N N 38 N5Y CAA HAA1 SING N N 39 N5Y CAA HAA2 SING N N 40 N5Y CAA HAA3 SING N N 41 N5Y CAI HAI SING N N 42 N5Y CAJ HAJ SING N N 43 N5Y CAR HAR SING N N 44 N5Y CAK HAK SING N N 45 N5Y CAS HAS SING N N 46 # 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 N5Y SMILES ACDLabs 12.01 "O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C" N5Y InChI InChI 1.03 "InChI=1S/C19H18N4O3/c1-22(18(25)14-10-6-3-7-11-14)15-16(20)23(19(26)21-17(15)24)12-13-8-4-2-5-9-13/h2-11H,12,20H2,1H3,(H,21,24,26)" N5Y InChIKey InChI 1.03 SVEXWTOZCLVIEL-UHFFFAOYSA-N N5Y SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)c1ccccc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O" N5Y SMILES CACTVS 3.385 "CN(C(=O)c1ccccc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O" N5Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)C(=O)c3ccccc3" N5Y SMILES "OpenEye OEToolkits" 1.9.2 "CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)C(=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 N5Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide" N5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N5Y "Create component" 2012-05-03 EBI N5Y "Initial release" 2012-10-26 RCSB N5Y "Modify descriptor" 2014-09-05 RCSB #