Chemical Components in the PDB

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BNA : Summary

Code

BNA

One-letter code

X

Molecule name

BIS-(NAPHTHYL-1-METHYL) ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid
OpenEye OEToolkits 1.5.0 3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoic acid

Formula

C24 H20 O2

Formal charge

0

Molecular weight

340.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Cc2c1ccccc1ccc2)Cc4cccc3ccccc34
SMILES CACTVS 3.341 OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc34
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(Cc3cccc4c3cccc4)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(Cc1cccc2ccccc12)Cc3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(Cc3cccc4c3cccc4)C(=O)O

IUPAC InChI

InChI=1S/C24H20O2/c25-24(26)21(15-19-11-5-9-17-7-1-3-13-22(17)19)16-20-12-6-10-18-8-2-4-14-23(18)20/h1-14,21H,15-16H2,(H,25,26)

IUPAC InChI key

RMTCEQSLPGEKAH-UHFFFAOYSA-N

Is part of

0GM , 0ZP
BNA

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned