Chemical Components in the PDB

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8DT : Summary

Code

8DT

One-letter code

U

Molecule name

5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-acetamidoprop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C14 H20 N3 O9 P

Formal charge

0

Molecular weight

405.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)NCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.5 CC(=O)NCC=CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)NC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=O)NC/C=C/C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H20N3O9P/c1-8(18)15-4-2-3-9-6-17(14(21)16-13(9)20)12-5-10(19)11(26-12)7-25-27(22,23)24/h2-3,6,10-12,19H,4-5,7H2,1H3,(H,15,18)(H,16,20,21)(H2,22,23,24)/b3-2+/t10-,11+,12+/m0/s1

IUPAC InChI key

JBKMBEZUJCTZND-FBUKTIRESA-N
8DT

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2016-09-12

Last modified at

2016-09-16

Status

Released

Obsoleted

Not Assigned