data_BZ0 # _chem_comp.id BZ0 _chem_comp.name "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-18 _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 336.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZ0 _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 4B2W _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 BZ0 CAW CAW C 0 1 Y N N -26.438 -38.354 -9.595 4.883 -0.094 -0.049 CAW BZ0 1 BZ0 CAX CAX C 0 1 Y N N -27.309 -37.888 -10.586 5.695 -0.847 -0.875 CAX BZ0 2 BZ0 CBA CBA C 0 1 Y N N -28.410 -37.097 -10.251 5.431 -2.191 -1.067 CBA BZ0 3 BZ0 CAZ CAZ C 0 1 Y N N -28.634 -36.769 -8.923 4.353 -2.780 -0.433 CAZ BZ0 4 BZ0 CAY CAY C 0 1 Y N N -27.774 -37.235 -7.926 3.541 -2.027 0.394 CAY BZ0 5 BZ0 CAV CAV C 0 1 Y N N -26.665 -38.028 -8.251 3.806 -0.684 0.586 CAV BZ0 6 BZ0 CAU CAU C 0 1 N N N -25.824 -38.473 -7.214 2.924 0.135 1.493 CAU BZ0 7 BZ0 NAN NAN N 0 1 N N N -24.396 -38.663 -7.624 1.830 0.719 0.712 NAN BZ0 8 BZ0 CAO CAO C 0 1 N N N -23.854 -39.916 -7.558 0.650 0.029 0.567 CAO BZ0 9 BZ0 NAP NAP N 0 1 N N N -24.547 -40.996 -7.142 0.490 -1.206 1.149 NAP BZ0 10 BZ0 CAM CAM C 0 1 N N N -23.645 -37.617 -8.052 1.985 1.930 0.147 CAM BZ0 11 BZ0 OAL OAL O 0 1 N N N -24.087 -36.465 -8.136 3.035 2.527 0.291 OAL BZ0 12 BZ0 NAD NAD N 0 1 N N N -22.317 -37.825 -8.439 1.000 2.493 -0.576 NAD BZ0 13 BZ0 CAE CAE C 0 1 N N N -21.741 -39.092 -8.374 -0.174 1.857 -0.753 CAE BZ0 14 BZ0 OAA OAA O 0 1 N N N -20.580 -39.268 -8.710 -1.061 2.376 -1.409 OAA BZ0 15 BZ0 CAF CAF C 0 1 N N N -22.518 -40.139 -7.934 -0.373 0.590 -0.171 CAF BZ0 16 BZ0 NAG NAG N 0 1 N N N -22.002 -41.388 -7.893 -1.595 -0.093 -0.339 NAG BZ0 17 BZ0 OAC OAC O 0 1 N N N -21.865 -41.431 -10.168 -2.739 1.599 0.535 OAC BZ0 18 BZ0 CA0 CA0 C 0 1 N N N -21.718 -41.986 -9.088 -2.744 0.469 0.086 CA0 BZ0 19 BZ0 CAT CAT C 0 1 Y N N -21.274 -43.308 -9.078 -4.011 -0.289 0.006 CAT BZ0 20 BZ0 CAS CAS C 0 1 Y N N -20.368 -43.794 -8.117 -5.203 0.290 0.445 CAS BZ0 21 BZ0 CAR CAR C 0 1 Y N N -19.954 -45.133 -8.145 -6.382 -0.423 0.367 CAR BZ0 22 BZ0 CAI CAI C 0 1 Y N N -20.432 -46.002 -9.130 -6.384 -1.708 -0.145 CAI BZ0 23 BZ0 CAJ CAJ C 0 1 Y N N -21.330 -45.516 -10.089 -5.206 -2.288 -0.581 CAJ BZ0 24 BZ0 CAK CAK C 0 1 Y N N -21.756 -44.180 -10.062 -4.021 -1.584 -0.514 CAK BZ0 25 BZ0 HAY HAY H 0 1 N N N -27.966 -36.982 -6.894 2.699 -2.488 0.890 HAY BZ0 26 BZ0 HAZ HAZ H 0 1 N N N -29.478 -36.150 -8.658 4.147 -3.830 -0.583 HAZ BZ0 27 BZ0 HBA HBA H 0 1 N N N -29.081 -36.744 -11.020 6.065 -2.779 -1.714 HBA BZ0 28 BZ0 HAX HAX H 0 1 N N N -27.128 -38.143 -11.620 6.537 -0.386 -1.371 HAX BZ0 29 BZ0 HAW HAW H 0 1 N N N -25.590 -38.965 -9.866 5.092 0.954 0.105 HAW BZ0 30 BZ0 HAU1 HAU1 H 0 0 N N N -25.855 -37.731 -6.402 2.512 -0.503 2.274 HAU1 BZ0 31 BZ0 HAU2 HAU2 H 0 0 N N N -26.209 -39.436 -6.846 3.512 0.933 1.948 HAU2 BZ0 32 BZ0 HAP1 HAP1 H 0 0 N N N -23.958 -41.803 -7.174 1.212 -1.595 1.667 HAP1 BZ0 33 BZ0 HAP2 HAP2 H 0 0 N N N -24.861 -40.849 -6.204 -0.345 -1.688 1.043 HAP2 BZ0 34 BZ0 HAD HAD H 0 1 N N N -21.773 -37.053 -8.767 1.136 3.367 -0.973 HAD BZ0 35 BZ0 HAG HAG H 0 1 N N N -21.835 -41.855 -7.024 -1.609 -0.966 -0.760 HAG BZ0 36 BZ0 HAS HAS H 0 1 N N N -19.989 -43.131 -7.353 -5.202 1.293 0.845 HAS BZ0 37 BZ0 HAK HAK H 0 1 N N N -22.457 -43.823 -10.802 -3.103 -2.036 -0.859 HAK BZ0 38 BZ0 HAR HAR H 0 1 N N N -19.261 -45.496 -7.400 -7.305 0.024 0.706 HAR BZ0 39 BZ0 HAI HAI H 0 1 N N N -20.113 -47.034 -9.151 -7.309 -2.262 -0.203 HAI BZ0 40 BZ0 HAJ HAJ H 0 1 N N N -21.699 -46.178 -10.858 -5.214 -3.292 -0.979 HAJ BZ0 41 # 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 BZ0 CAY CAZ DOUB Y N 1 BZ0 CAY CAV SING Y N 2 BZ0 CAZ CBA SING Y N 3 BZ0 CBA CAX DOUB Y N 4 BZ0 CAX CAW SING Y N 5 BZ0 CAW CAV DOUB Y N 6 BZ0 CAV CAU SING N N 7 BZ0 CAU NAN SING N N 8 BZ0 NAN CAO SING N N 9 BZ0 NAN CAM SING N N 10 BZ0 CAO NAP SING N N 11 BZ0 CAO CAF DOUB N N 12 BZ0 CAM OAL DOUB N N 13 BZ0 CAM NAD SING N N 14 BZ0 NAD CAE SING N N 15 BZ0 CAE OAA DOUB N N 16 BZ0 CAE CAF SING N N 17 BZ0 CAF NAG SING N N 18 BZ0 NAG CA0 SING N N 19 BZ0 OAC CA0 DOUB N N 20 BZ0 CA0 CAT SING N N 21 BZ0 CAT CAS SING Y N 22 BZ0 CAT CAK DOUB Y N 23 BZ0 CAS CAR DOUB Y N 24 BZ0 CAR CAI SING Y N 25 BZ0 CAI CAJ DOUB Y N 26 BZ0 CAJ CAK SING Y N 27 BZ0 CAY HAY SING N N 28 BZ0 CAZ HAZ SING N N 29 BZ0 CBA HBA SING N N 30 BZ0 CAX HAX SING N N 31 BZ0 CAW HAW SING N N 32 BZ0 CAU HAU1 SING N N 33 BZ0 CAU HAU2 SING N N 34 BZ0 NAP HAP1 SING N N 35 BZ0 NAP HAP2 SING N N 36 BZ0 NAD HAD SING N N 37 BZ0 NAG HAG SING N N 38 BZ0 CAS HAS SING N N 39 BZ0 CAK HAK SING N N 40 BZ0 CAR HAR SING N N 41 BZ0 CAI HAI SING N N 42 BZ0 CAJ HAJ SING N N 43 # 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 BZ0 SMILES ACDLabs 12.01 "O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3" BZ0 InChI InChI 1.03 "InChI=1S/C18H16N4O3/c19-15-14(20-16(23)13-9-5-2-6-10-13)17(24)21-18(25)22(15)11-12-7-3-1-4-8-12/h1-10H,11,19H2,(H,20,23)(H,21,24,25)" BZ0 InChIKey InChI 1.03 DBKMVZKVOWRXSU-UHFFFAOYSA-N BZ0 SMILES_CANONICAL CACTVS 3.385 "NC1=C(NC(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3" BZ0 SMILES CACTVS 3.385 "NC1=C(NC(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccccc3" BZ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NC(=O)c3ccccc3)N" BZ0 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NC(=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 BZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide" BZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]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 BZ0 "Create component" 2012-07-18 EBI BZ0 "Initial release" 2013-05-29 RCSB BZ0 "Modify descriptor" 2014-09-05 RCSB #