Chemical Components in the PDB

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UN1 : Summary

Code

UN1

One-letter code

X

Molecule name

2-AMINOHEXANEDIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-aminohexanedioic acid
OpenEye OEToolkits 1.5.0 (2S)-2-aminohexanedioic acid

Formula

C6 H11 N O4

Formal charge

0

Molecular weight

161.156 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

IUPAC InChI key

OYIFNHCXNCRBQI-BYPYZUCNSA-N
UN1

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2002-06-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned