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

4PV

Summary
Name:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:C18 H18 F2 N4
Formal charge:0
Formula weight:328.359 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
OpenEye OEToolkits1.9.23,8-bis(fluoranyl)-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc3N=4
InChIInChI1.03InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
InChIKeyInChI1.03PYSIAKZWZJNMNM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24
SMILESCACTVS3.385CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24
SMILES_CANONICALOpenEye OEToolkits1.9.2CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon