Chemical Components in the PDB

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KNV : Summary

Code

KNV

One-letter code

X

Molecule name

6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{S})-1-methylazetidin-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 c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
SMILES CACTVS 3.385 CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C
Canonical SMILES CACTVS 3.385 CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C

IUPAC InChI

InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1

IUPAC InChI key

STGWAFUVRUKRNW-KRWDZBQOSA-N
KNV

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

2019-01-03

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned