Chemical Components in the PDB

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5AR : Summary

Code

5AR

One-letter code

X

Molecule name

(2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-4-[5-(4-aminobutyl)-1,3,4-oxadiazol-2-yl]butanoic acid
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-4-[5-(4-azanylbutyl)-1,3,4-oxadiazol-2-yl]butanoic acid

Formula

C10 H18 N4 O3

Formal charge

0

Molecular weight

242.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(N)CCc1nnc(o1)CCCCN)O
SMILES CACTVS 3.385 NCCCCc1oc(CC[CH](N)C(O)=O)nn1
SMILES OpenEye OEToolkits 1.9.2 C(CCN)Cc1nnc(o1)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 NCCCCc1oc(CC[C@H](N)C(O)=O)nn1
Canonical SMILES OpenEye OEToolkits 1.9.2 C(CCN)Cc1nnc(o1)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H18N4O3/c11-6-2-1-3-8-13-14-9(17-8)5-4-7(12)10(15)16/h7H,1-6,11-12H2,(H,15,16)/t7-/m0/s1

IUPAC InChI key

AXSUQOHGXNNCKE-ZETCQYMHSA-N

Is part of

V64
5AR

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-31

Last modified at

2020-06-27

Status

Released

Obsoleted

Not Assigned