Chemical Components in the PDB

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CX2 : Summary

Code

CX2

One-letter code

C

Molecule name

2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine

Systematic names

ProgramVersionName
ACDLabs 11.02 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-N-(2-sulfanylethyl)phosphonamidic acid

Formula

C11 H19 N4 O6 P S

Formal charge

0

Molecular weight

366.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(OCC2OC(N1C(=O)N=C(N)C=C1)CC2O)NCCS
SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)NCCS)O2
SMILES OpenEye OEToolkits 1.7.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NCCS)O)O
Canonical SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2
Canonical SMILES OpenEye OEToolkits 1.7.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(NCCS)O)O

IUPAC InChI

InChI=1S/C11H19N4O6PS/c12-9-1-3-15(11(17)14-9)10-5-7(16)8(21-10)6-20-22(18,19)13-2-4-23/h1,3,7-8,10,16,23H,2,4-6H2,(H2,12,14,17)(H2,13,18,19)/t7-,8+,10+/m0/s1

IUPAC InChI key

UBFVQIIQWMOGNR-QXFUBDJGSA-N
CX2

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2009-10-01

Last modified at

2012-01-06

Status

Released

Obsoleted

Not Assigned