Chemical Components in the PDB

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EKB : Summary

Code

EKB

One-letter code

X

Molecule name

6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 11.02 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.1 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

Formula

C18 H22 N4 O3

Formal charge

0

Molecular weight

342.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC
SMILES CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
Canonical SMILES CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC

IUPAC InChI

InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)

IUPAC InChI key

VPNXKXUNASBBLU-UHFFFAOYSA-N
EKB

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned