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KLA : Summary

Code

KLA

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H25 F2 N3

Formal charge

0

Molecular weight

345.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F
SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(F)cc(CC[CH]3C[CH](F)CN3)c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3)F
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3)c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3)F

IUPAC InChI

InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1

IUPAC InChI key

PNHNZORGNQGMRR-ZWKOTPCHSA-N
KLA

wwPDB Information

Atom count

50 (25 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