Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QIL : Summary

Code

QIL

One-letter code

I

Molecule name

N-formyl-L-isoleucine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-formyl-L-isoleucine
OpenEye OEToolkits 1.7.2 (2S,3S)-2-formamido-3-methyl-pentanoic acid

Formula

C7 H13 N O3

Formal charge

0

Molecular weight

159.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CNC(C(=O)O)C(CC)C
SMILES CACTVS 3.370 CC[CH](C)[CH](NC=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCC(C)C(C(=O)O)NC=O
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](NC=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC[C@H](C)[C@@H](C(=O)O)NC=O

IUPAC InChI

InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1

IUPAC InChI key

IONXXIKCTQHZNC-WDSKDSINSA-N
QIL

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

2011-05-25

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned