Chemical Components in the PDB

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P36 : Summary

Code

P36

One-letter code

X

Molecule name

1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one
OpenEye OEToolkits 1.5.0 3-bromo-4-phenylmethoxy-1-(phenylmethyl)pyridin-2-one

Formula

C19 H16 Br N O2

Formal charge

0

Molecular weight

370.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC2=C(OCc1ccccc1)C=CN(C2=O)Cc3ccccc3
SMILES CACTVS 3.341 BrC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN2C=CC(=C(C2=O)Br)OCc3ccccc3
Canonical SMILES CACTVS 3.341 BrC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN2C=CC(=C(C2=O)Br)OCc3ccccc3

IUPAC InChI

InChI=1S/C19H16BrNO2/c20-18-17(23-14-16-9-5-2-6-10-16)11-12-21(19(18)22)13-15-7-3-1-4-8-15/h1-12H,13-14H2

IUPAC InChI key

VBZTXJCTVYBOKW-UHFFFAOYSA-N
P36

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned