Chemical Components in the PDB

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KM7 : Summary

Code

KM7

One-letter code

X

Molecule name

6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

Systematic names

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

Formula

C19 H22 F N3

Formal charge

0

Molecular weight

311.396 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)

IUPAC InChI key

YSCHBYRLJPUGBG-UHFFFAOYSA-N
KM7

wwPDB Information

Atom count

45 (23 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