Chemical Components in the PDB

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85G : Summary

Code

85G

One-letter code

X

Molecule name

N-ethyl-L-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-L-glutamine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-(ethylamino)-5-oxidanylidene-pentanoic acid

Formula

C7 H14 N2 O3

Formal charge

0

Molecular weight

174.198 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

IUPAC InChI key

DATAGRPVKZEWHA-YFKPBYRVSA-N
85G

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-05

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned