Chemical Components in the PDB

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AIR : Summary

Code

AIR

One-letter code

X

Molecule name

5-AMINOIMIDAZOLE RIBONUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C8 H14 N3 O7 P

Formal charge

0

Molecular weight

295.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
SMILES CACTVS 3.341 Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

PDACUKOKVHBVHJ-XVFCMESISA-N
AIR

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned