Chemical Components in the PDB

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8XA : Summary

Code

8XA

One-letter code

X

Molecule name

9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.7.6 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N5 O7 P

Formal charge

0

Molecular weight

347.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O)=O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1

IUPAC InChI key

UDMBCSSLTHHNCD-GAWUUDPSSA-N
8XA

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-16

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned