Chemical Components in the PDB

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CSL : Summary

Code

CSL

One-letter code

C

Molecule name

(D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE

Synonyms

(D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-Se-methyl-2'-selenocytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methylselanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H16 N3 O7 P Se

Formal charge

0

Molecular weight

400.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2[Se]C)COP(=O)(O)O
SMILES CACTVS 3.341 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N
SMILES OpenEye OEToolkits 1.5.0 C[Se]C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N3O7PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1

IUPAC InChI key

INVVCVIDTHAWAJ-ZOQUXTDFSA-N
CSL

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2005-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned