Chemical Components in the PDB

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R8F : Summary

Code

R8F

One-letter code

X

Molecule name

(1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde

Synonyms

(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde

Formula

C14 H11 N5 O3

Formal charge

0

Molecular weight

297.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=CC1=CO[CH]2C[CH]1C(=CN2c3ncnc4nc[nH]c34)C=O
SMILES OpenEye OEToolkits 3.1.0.0 c1[nH]c2c(n1)ncnc2N3C=C(C4CC3OC=C4C=O)C=O
Canonical SMILES CACTVS 3.385 O=CC1=CO[C@@H]2C[C@H]1C(=CN2c3ncnc4nc[nH]c34)C=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1[nH]c2c(n1)ncnc2N3C=C([C@@H]4C[C@H]3OC=C4C=O)C=O

IUPAC InChI

InChI=1S/C14H11N5O3/c20-3-8-2-19(11-1-10(8)9(4-21)5-22-11)14-12-13(16-6-15-12)17-7-18-14/h2-7,10-11H,1H2,(H,15,16,17,18)/t10-,11+/m0/s1

IUPAC InChI key

JDSDLPGCRCFXJZ-WDEREUQCSA-N
R8F

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-25

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned