Chemical Components in the PDB

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D4D : Summary

Code

D4D

One-letter code

X

Molecule name

2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dihydrofuran-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate

Formula

C10 H14 N2 O10 P2

Formal charge

0

Molecular weight

384.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C=C2
SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

IUPAC InChI key

LXCAIISEDMYORY-JGVFFNPUSA-N
D4D

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned