Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

THT : Summary

Code

THT

One-letter code

X

Molecule name

TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[2-(acetylamino)ethyl] hexadecanethioate
OpenEye OEToolkits 1.5.0 S-(2-acetamidoethyl) hexadecanethioate

Formula

C20 H39 N O2 S

Formal charge

0

Molecular weight

357.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C

IUPAC InChI

InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)

IUPAC InChI key

GDVZALUOXPTSHD-UHFFFAOYSA-N
THT

wwPDB Information

Atom count

63 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned