Chemical Components in the PDB

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1ET : Summary

Code

1ET

One-letter code

X

Molecule name

6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.6 6-[2-[3-(aminomethyl)-5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine

Formula

C23 H29 N5

Formal charge

0

Molecular weight

375.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C

IUPAC InChI

InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)

IUPAC InChI key

JCCJTHWRJDOXTL-UHFFFAOYSA-N
1ET

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-08

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned