Chemical Components in the PDB

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7J3 : Summary

Code

7J3

One-letter code

X

Molecule name

(2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-4-oxidanylidene-4-piperidin-1-yl-butanoic acid

Formula

C9 H16 N2 O3

Formal charge

0

Molecular weight

200.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(=O)N1CCCCC1)(N)C(=O)O
SMILES CACTVS 3.385 N[CH](CC(=O)N1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CCN(CC1)C(=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)N1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCN(CC1)C(=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H16N2O3/c10-7(9(13)14)6-8(12)11-4-2-1-3-5-11/h7H,1-6,10H2,(H,13,14)/t7-/m0/s1

IUPAC InChI key

DFQJEDOASBZINA-ZETCQYMHSA-N

Is part of

7J0
7J3

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide linking

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-01

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned