Chemical Components in the PDB

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KL4 : Summary

Code

KL4

One-letter code

X

Molecule name

6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[3-fluoranyl-5-[2-[(2~{S})-pyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C20 H26 F N3

Formal charge

0

Molecular weight

327.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3NCCC3)N
SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3CCCN3)c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCCN3)c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3

IUPAC InChI

InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1

IUPAC InChI key

PTOVOAJZRWYLQM-GOSISDBHSA-N
KL4

wwPDB Information

Atom count

50 (24 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