Chemical Components in the PDB

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KMM : Summary

Code

KMM

One-letter code

X

Molecule name

6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.6 6-[2-[3-[3-(dimethylamino)propyl]-2,5,6-tris(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C19 H24 F3 N3

Formal charge

0

Molecular weight

351.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
SMILES CACTVS 3.385 CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F
Canonical SMILES CACTVS 3.385 CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F

IUPAC InChI

InChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)

IUPAC InChI key

ZAJCMGYRPZNQGR-UHFFFAOYSA-N
KMM

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

2019-01-03

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned