Chemical Components in the PDB

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2BT : Summary

Code

2BT

One-letter code

T

Molecule name

2'-O-BUTYL-THYMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-O-butyl-5-methyluridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-4-butoxy-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C14 H23 N2 O9 P

Formal charge

0

Molecular weight

394.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCCC)COP(=O)(O)O
SMILES CACTVS 3.341 CCCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 CCCCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H23N2O9P/c1-3-4-5-23-11-10(17)9(7-24-26(20,21)22)25-13(11)16-6-8(2)12(18)15-14(16)19/h6,9-11,13,17H,3-5,7H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t9-,10-,11-,13-/m1/s1

IUPAC InChI key

WSAMAMLAATZRPR-PRULPYPASA-N
2BT

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2004-12-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned