Chemical Components in the PDB

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BAU : Summary

Code

BAU

One-letter code

X

Molecule name

1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 1-(2-hydroxyethoxymethyl)-5-(phenylmethyl)pyrimidine-2,4-dione

Formula

C14 H16 N2 O4

Formal charge

0

Molecular weight

276.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2
SMILES CACTVS 3.341 OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO
Canonical SMILES CACTVS 3.341 OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO

IUPAC InChI

InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

IUPAC InChI key

SPJAGILXQBHHSZ-UHFFFAOYSA-N
BAU

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned