Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3DJ : Summary

Code

3DJ

One-letter code

X

Molecule name

(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-4-(2-azanyl-3-oxidanyl-phenyl)-4-oxidanylidene-butanoic acid

Formula

C10 H12 N2 O4

Formal charge

0

Molecular weight

224.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CC(=O)c1cccc(O)c1N
SMILES CACTVS 3.385 N[CH](CC(=O)c1cccc(O)c1N)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1)O)N)C(=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

IUPAC InChI key

VCKPUUFAIGNJHC-LURJTMIESA-N
3DJ

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-29

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned