Chemical Components in the PDB

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KLY : Summary

Code

KLY

One-letter code

X

Molecule name

6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[3-fluoranyl-5-[3-(methylamino)prop-1-ynyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C18 H20 F N3

Formal charge

0

Molecular weight

297.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC
Canonical SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC

IUPAC InChI

InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)

IUPAC InChI key

YNFSNSWWKPMRND-UHFFFAOYSA-N
KLY

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-02

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned