Chemical Components in the PDB

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ASJ : Summary

Code

ASJ

One-letter code

X

Molecule name

(3S)-3-amino-4-hydroxybutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-amino-4-hydroxybutanoic acid
OpenEye OEToolkits 1.7.0 (3S)-3-azanyl-4-hydroxy-butanoic acid

Formula

C4 H9 N O3

Formal charge

0

Molecular weight

119.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(N)CO
SMILES CACTVS 3.370 N[CH](CO)CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(C(CO)N)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@H](CO)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H](CO)N)C(=O)O

IUPAC InChI

InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

IUPAC InChI key

BUZICZZQJDLXJN-VKHMYHEASA-N

Is part of

3NS
ASJ

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned