Chemical Components in the PDB

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27B : Summary

Code

27B

One-letter code

X

Molecule name

1-bromonaphthalene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-bromonaphthalene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 1-bromanylnaphthalene-2-carboxylic acid

Formula

C11 H7 Br O2

Formal charge

0

Molecular weight

251.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc1ccccc1c2Br
SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O

IUPAC InChI

InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)

IUPAC InChI key

VUVIRKAVBZITDO-UHFFFAOYSA-N
27B

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned