Chemical Components in the PDB

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AWC : Summary

Code

AWC

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-O-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]-5-selenophen-2-yluridine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxyphosphinic acid

Formula

C13 H15 N2 O7 P Se

Formal charge

0

Molecular weight

421.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OCC1OC(CC1O)N2C(=O)NC(=O)C(=C2)c3[se]ccc3)(O)=O
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3
SMILES OpenEye OEToolkits 2.0.6 c1cc([se]c1)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc([se]c1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)O)O

IUPAC InChI

InChI=1S/C13H15N2O7PSe/c16-8-4-11(22-9(8)6-21-23(19)20)15-5-7(10-2-1-3-24-10)12(17)14-13(15)18/h1-3,5,8-9,11,16,23H,4,6H2,(H,19,20)(H,14,17,18)/t8-,9+,11+/m0/s1

IUPAC InChI key

WYJQDKVLIYFCFU-IQJOONFLSA-N
AWC

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-28

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned