Chemical Components in the PDB

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TNK : Summary

Code

TNK

One-letter code

X

Molecule name

6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

Systematic names

ProgramVersionName
ACDLabs 10.04 6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 1-(phenylmethoxymethyl)-6-(phenylmethyl)-5-propan-2-yl-pyrimidine-2,4-dione

Formula

C22 H24 N2 O3

Formal charge

0

Molecular weight

364.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3ccccc3)C(C)C
SMILES CACTVS 3.341 CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=C(N(C(=O)NC1=O)COCc2ccccc2)Cc3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=C(N(C(=O)NC1=O)COCc2ccccc2)Cc3ccccc3

IUPAC InChI

InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

IUPAC InChI key

KSAAUHMSLCPIEX-UHFFFAOYSA-N
TNK

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned