Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryPCM/PTMRelated PDB entries

A1CCT

Summary
Name:(3P)-4-chloro-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)benzonitrile
Formula:C16 H7 Cl F2 N2 O
Formal charge:0
Formula weight:316.689 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3P)-4-chloro-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)benzonitrile
OpenEye OEToolkits3.1.0.03-[5,7-bis(fluoranyl)-4-oxidanylidene-1~{H}-quinolin-2-yl]-4-chloranyl-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52N#Cc1cc(C2=CC(=O)c3c(cc(F)cc3F)N2)c(Cl)cc1
InChIInChI1.06InChI=1S/C16H7ClF2N2O/c17-11-2-1-8(7-20)3-10(11)13-6-15(22)16-12(19)4-9(18)5-14(16)21-13/h1-6H,(H,21,22)
InChIKeyInChI1.06PCCCYEBARWZCEY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(F)c2C(=O)C=C(Nc2c1)c3cc(ccc3Cl)C#N
SMILESCACTVS3.385Fc1cc(F)c2C(=O)C=C(Nc2c1)c3cc(ccc3Cl)C#N
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1C#N)C2=CC(=O)c3c(cc(cc3F)F)N2)Cl
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1C#N)C2=CC(=O)c3c(cc(cc3F)F)N2)Cl

257179

PDB entries from 2026-07-29

PDB statisticsPDBj update infoContact PDBjnumon