Chemical Components in the PDB

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HD3 : Summary

Code

HD3

One-letter code

X

Molecule name

2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one

Formula

C11 H14 N4 O5

Formal charge

0

Molecular weight

282.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1

IUPAC InChI key

JRYMOPZHXMVHTA-DAGMQNCNSA-N
HD3

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-18

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned