Chemical Components in the PDB

pdbe.org/chem
spacer

44A : Summary

Code

44A

One-letter code

X

Molecule name

9-beta-D-ribofuranuronosyl-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(beta-D-ribofuranuronosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.7.0 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolane-2-carboxylic acid

Formula

C10 H11 N5 O5

Formal charge

0

Molecular weight

281.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)O)O)O)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O)N

IUPAC InChI

InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1

IUPAC InChI key

IBYWUFHJUDTSOC-SOVPELCUSA-N
44A

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-25

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned