Chemical Components in the PDB

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DUQ : Summary

Code

DUQ

One-letter code

X

Molecule name

(2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide

Synonyms

5'-TRITYLATED DEOXYURIDINE ANALOGUE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide

Formula

C30 H31 N3 O5

Formal charge

0

Molecular weight

513.584 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OCCNC(=O)[CH](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=O
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCCC(CN4C=CC(=O)NC4=O)C(=O)NCCO
Canonical SMILES CACTVS 3.352 OCCNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC[C@@H](CN4C=CC(=O)NC4=O)C(=O)NCCO

IUPAC InChI

InChI=1S/C30H31N3O5/c34-20-18-31-28(36)23(22-33-19-16-27(35)32-29(33)37)17-21-38-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-16,19,23,34H,17-18,20-22H2,(H,31,36)(H,32,35,37)/t23-/m0/s1

IUPAC InChI key

POOIRAMVDDLAIT-QHCPKHFHSA-N
DUQ

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned