Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BBB : Summary

Code

BBB

One-letter code

X

Molecule name

1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione

Formula

C21 H22 N2 O6

Formal charge

0

Molecular weight

398.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(O)N(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3
SMILES CACTVS 3.341 OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O)COCCO)O
Canonical SMILES CACTVS 3.341 OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cccc(OCc3ccccc3)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O)COCCO)O

IUPAC InChI

InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)

IUPAC InChI key

CAWXCABXSPTFRN-UHFFFAOYSA-N
BBB

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned