Chemical Components in the PDB

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HEF : Summary

Code

HEF

One-letter code

X

Molecule name

1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione

Formula

C14 H16 N2 O4 S

Formal charge

0

Molecular weight

308.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C
SMILES CACTVS 3.341 CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
Canonical SMILES CACTVS 3.341 CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2

IUPAC InChI

InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

IUPAC InChI key

HDMHBHNRWDNNCD-UHFFFAOYSA-N
HEF

wwPDB Information

Atom count

37 (21 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