Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

5Z7

Summary
Name:6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Formula:C15 H14 Br Cl N4 O3
Formal charge:0
Formula weight:413.654 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits2.0.76-[4-(4-bromanyl-3-chloranyl-phenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1ccc(Br)c(Cl)c1
InChIInChI1.03InChI=1S/C15H14BrClN4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
InChIKeyInChI1.03LMYRFZVTGXUSKU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(ccc1Br)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
SMILESCACTVS3.385Clc1cc(ccc1Br)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)Br
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)Br

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon