Chemical Components in the PDB

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QFU : Summary

Code

QFU

One-letter code

X

Molecule name

2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-cyanophenyl)-~{N}-isoquinolin-4-yl-ethanamide

Formula

C18 H13 N3 O

Formal charge

0

Molecular weight

287.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N
Canonical SMILES CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N

IUPAC InChI

InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)

IUPAC InChI key

BVFDAXUESDGGQS-UHFFFAOYSA-N
QFU

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned