Chemical Components in the PDB

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5P6 : Summary

Code

5P6

One-letter code

X

Molecule name

2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
OpenEye OEToolkits 2.0.7 2-[(1~{S})-1-azanyl-3-methyl-butyl]-6-pyridin-4-yl-quinoline-4-carbonitrile

Formula

C20 H20 N4

Formal charge

0

Molecular weight

316.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
SMILES CACTVS 3.385 CC(C)C[CH](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N

IUPAC InChI

InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1

IUPAC InChI key

FMNWOBLAZAYOSG-SFHVURJKSA-N
5P6

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-21

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned