Chemical Components in the PDB

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KLR : Summary

Code

KLR

One-letter code

X

Molecule name

(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-~{tert}-butyl-2-[[4-(2-cyanoethyl)phenyl]amino]-2-pyridin-3-yl-ethanamide

Formula

C20 H24 N4 O

Formal charge

0

Molecular weight

336.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1
SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N

IUPAC InChI

InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1

IUPAC InChI key

OUPPHPJHMDQSCE-SFHVURJKSA-N
KLR

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned