Chemical Components in the PDB

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SC : Summary

Code

SC

One-letter code

C

Molecule name

2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-O-thiophosphonocytidine
OpenEye OEToolkits 1.5.0 4-amino-1-[(2R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-oxolan-2-yl]pyrimidin-2-one

Formula

C9 H14 N3 O6 P S

Formal charge

0

Molecular weight

323.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=S)O2
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O)O

IUPAC InChI

InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1

IUPAC InChI key

FHBXKBNKQMSUIJ-SHYZEUOFSA-N
SC

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

DC

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned