Chemical Components in the PDB

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XTL : Summary

Code

XTL

One-letter code

T

Molecule name

[(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1S,4R,6R)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(1S,4R,6R)-6-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1-cyclohex-2-enyl]methyl dihydrogen phosphate

Formula

C12 H17 N2 O7 P

Formal charge

0

Molecular weight

332.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O
SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[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@H]([C@@H](C=C2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m0/s1

IUPAC InChI key

PIQIDTLVJACCCC-LPEHRKFASA-N
XTL

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2006-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned