Chemical Components in the PDB

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BVD : Summary

Code

BVD

One-letter code

X

Molecule name

5-BROMOVINYLDEOXYURIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(E)-2-bromoethenyl]-2'-deoxyuridine
OpenEye OEToolkits 1.5.0 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Formula

C11 H13 Br N2 O5

Formal charge

0

Molecular weight

333.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O

IUPAC InChI

InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

IUPAC InChI key

ODZBBRURCPAEIQ-PIXDULNESA-N
BVD

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned