Chemical Components in the PDB

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T3S : Summary

Code

T3S

One-letter code

X

Molecule name

5'-deoxy-5'-piperidin-1-ylthymidine

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-deoxy-5'-piperidin-1-ylthymidine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-hydroxy-5-(piperidin-1-ylmethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C15 H23 N3 O4

Formal charge

0

Molecular weight

309.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCCC3
SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CN3CCCCC3)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCCC3)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3CCCCC3)O

IUPAC InChI

InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1

IUPAC InChI key

GMOUOGHZJCSNOZ-YNEHKIRRSA-N
T3S

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned