Chemical Components in the PDB

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85J : Summary

Code

85J

One-letter code

X

Molecule name

N-propyl-L-glutamine

Systematic names

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

Formula

C8 H16 N2 O3

Formal charge

0

Molecular weight

188.224 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

PFRXQAMOMSLGRY-LURJTMIESA-N
85J

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

2017-01-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned