Chemical Components in the PDB

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AN1 : Summary

Code

AN1

One-letter code

X

Molecule name

3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(10-methylanthracen-9-yl)propanoic acid
OpenEye OEToolkits 1.5.0 3-(10-methylanthracen-9-yl)propanoic acid

Formula

C18 H16 O2

Formal charge

0

Molecular weight

264.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCc2c3c(c(c1c2cccc1)C)cccc3
SMILES CACTVS 3.341 Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O
Canonical SMILES CACTVS 3.341 Cc1c2ccccc2c(CCC(O)=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O

IUPAC InChI

InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

IUPAC InChI key

CKQINRXZVYBCSC-UHFFFAOYSA-N
AN1

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned