Chemical Components in the PDB

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8BE : Summary

Code

8BE

One-letter code

X

Molecule name

4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide

Formula

C15 H14 Br N O3

Formal charge

0

Molecular weight

336.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br
Canonical SMILES CACTVS 3.385 COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br

IUPAC InChI

InChI=1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)

IUPAC InChI key

XLCVIUNLASFRSY-UHFFFAOYSA-N
8BE

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned