Chemical Components in the PDB

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FX6 : Summary

Code

FX6

One-letter code

X

Molecule name

(2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[(6-azanyl-9~{H}-purin-8-yl)sulfanyl]butanoic acid

Formula

C9 H11 N5 O2 S

Formal charge

0

Molecular weight

253.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N
Canonical SMILES CACTVS 3.385 CC[C@H](Sc1[nH]c2ncnc(N)c2n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C(=O)O)Sc1[nH]c2c(n1)c(ncn2)N

IUPAC InChI

InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m0/s1

IUPAC InChI key

USXGXECUDHKQHW-BYPYZUCNSA-N
FX6

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-30

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned