Chemical Components in the PDB

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2IK : Summary

Code

2IK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[2-[3-[(1S)-1-azanyl-2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C22 H27 N5

Formal charge

0

Molecular weight

361.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N

IUPAC InChI

InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m0/s1

IUPAC InChI key

HPGDXHOKQNTRIC-FQEVSTJZSA-N
2IK

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-15

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned