Chemical Components in the PDB

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FLE : Summary

Code

FLE

One-letter code

L

Molecule name

FUROYL-LEUCINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(furan-2-ylcarbonyl)-L-leucine
OpenEye OEToolkits 1.7.0 (2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoic acid

Formula

C11 H15 N O4

Formal charge

0

Molecular weight

225.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CC(C)C)c1occc1
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)c1occc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)O)NC(=O)c1ccco1
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)c1occc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)O)NC(=O)c1ccco1

IUPAC InChI

InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

IUPAC InChI key

LXBURZIESWDWIV-QMMMGPOBSA-N
FLE

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LEU

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned