Chemical Components in the PDB

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DU8 : Summary

Code

DU8

One-letter code

X

Molecule name

3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

Formula

C13 H16 N8 O5 S

Formal charge

0

Molecular weight

396.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCC(O)=O)nc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N

IUPAC InChI

InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1

IUPAC InChI key

HSUVCMYSEUNGIN-JJNLEZRASA-N
DU8

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-30

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned