Chemical Components in the PDB

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7CC : Summary

Code

7CC

One-letter code

X

Molecule name

N,N-diethyl-L-asparagine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-L-asparagine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-4-(diethylamino)-4-oxidanylidene-butanoic acid

Formula

C8 H16 N2 O3

Formal charge

0

Molecular weight

188.224 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H16N2O3/c1-3-10(4-2)7(11)5-6(9)8(12)13/h6H,3-5,9H2,1-2H3,(H,12,13)/t6-/m0/s1

IUPAC InChI key

OJVQWQDVWYYNQG-LURJTMIESA-N

Is part of

7HJ , 7HY
7CC

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-03

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned