Chemical Components in the PDB

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IML : Summary

Code

IML

One-letter code

I

Molecule name

N-METHYL-ISOLEUCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-L-isoleucine
OpenEye OEToolkits 1.5.0 (2S,3S)-3-methyl-2-methylamino-pentanoic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC)C(CC)C
SMILES CACTVS 3.341 CC[CH](C)[CH](NC)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)O)NC
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@@H](C(=O)O)NC

IUPAC InChI

InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1

IUPAC InChI key

KSPIYJQBLVDRRI-WDSKDSINSA-N
IML

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned