Chemical Components in the PDB

pdbe.org/chem
spacer

27R : Summary

Code

27R

One-letter code

X

Molecule name

[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

Synonyms

Bromfenac

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
OpenEye OEToolkits 1.7.6 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid

Formula

C15 H12 Br N O3

Formal charge

0

Molecular weight

334.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O
SMILES CACTVS 3.385 Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O
Canonical SMILES CACTVS 3.385 Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O

IUPAC InChI

InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

IUPAC InChI key

ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
27R

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned