Chemical Components in the PDB

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E6C : Summary

Code

E6C

One-letter code

X

Molecule name

N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-hydroxy-4-({(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}amino)-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0 (3S)-3-hydroxy-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxo-pentan-2-yl]amino]-4-oxo-butanoic acid

Formula

C15 H28 N2 O5

Formal charge

0

Molecular weight

316.393 Da

SMILES

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

IUPAC InChI

InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

IUPAC InChI key

KBIWEWPGBHKYML-RYUDHWBXSA-N
E6C

wwPDB Information

Atom count

50 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned