Chemical Components in the PDB

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AQQ : Summary

Code

AQQ

One-letter code

X

Molecule name

(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid

Formula

C8 H16 N2 O4

Formal charge

0

Molecular weight

204.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N[CH](CCCN)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)O)NC(CCCN)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](N[C@@H](CCCN)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O

IUPAC InChI

InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1

IUPAC InChI key

ZQKXJZFWRBQTIO-RITPCOANSA-N
AQQ

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-22

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned