Chemical Components in the PDB

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CTN : Summary

Code

CTN

One-letter code

X

Molecule name

4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE

Synonyms

CYTIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 cytidine
OpenEye OEToolkits 1.5.0 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Formula

C9 H13 N3 O5

Formal charge

0

Molecular weight

243.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

IUPAC InChI

InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

UHDGCWIWMRVCDJ-XVFCMESISA-N
CTN

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned