Chemical Components in the PDB

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DLT : Summary

Code

DLT

One-letter code

X

Molecule name

3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
OpenEye OEToolkits 1.9.2 2-fluoranylethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium

Formula

C8 H17 F N O2

Formal charge

1

Molecular weight

178.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC[N+](C)(C)CCF
SMILES CACTVS 3.385 C[N+](C)(CCF)CCCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(CCCC(=O)O)CCF
Canonical SMILES CACTVS 3.385 C[N+](C)(CCF)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[N+](C)(CCCC(=O)O)CCF

IUPAC InChI

InChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1

IUPAC InChI key

QDYMCFLCMGVGMD-UHFFFAOYSA-O
DLT

wwPDB Information

Atom count

29 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned