Chemical Components in the PDB

pdbe.org/chem
spacer

MKC : Summary

Code

MKC

One-letter code

X

Molecule name

6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL

Systematic names

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

Formula

C17 H22 N2 O3

Formal charge

0

Molecular weight

302.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C
SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2
Canonical SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2

IUPAC InChI

InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

IUPAC InChI key

MLILORUFDVLTSP-UHFFFAOYSA-N
MKC

wwPDB Information

Atom count

44 (22 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