Chemical Components in the PDB

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5AE : Summary

Code

5AE

One-letter code

X

Molecule name

4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one

Synonyms

5-azacytidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
OpenEye OEToolkits 1.7.6 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one

Formula

C8 H12 N4 O5

Formal charge

0

Molecular weight

244.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N
SMILES CACTVS 3.385 NC1=NC(=O)N(C=N1)[CH]2O[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

IUPAC InChI

InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

IUPAC InChI key

NMUSYJAQQFHJEW-KVTDHHQDSA-N
5AE

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-19

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned