Chemical Components in the PDB

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SDL : Summary

Code

SDL

One-letter code

X

Molecule name

2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione

Synonyms

Loxoribine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione

Formula

C13 H17 N5 O6

Formal charge

0

Molecular weight

339.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
SMILES OpenEye OEToolkits 2.0.5 C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.385 NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.5 C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

VDCRFBBZFHHYGT-IOSLPCCCSA-N
SDL

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned