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
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