Chemical Components in the PDB

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9RA : Summary

Code

9RA

One-letter code

X

Molecule name

4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
OpenEye OEToolkits 1.5.0 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

Formula

C24 H28 O2

Formal charge

0

Molecular weight

348.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
SMILES CACTVS 3.341 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
Canonical SMILES CACTVS 3.341 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C

IUPAC InChI

InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

IUPAC InChI key

NAVMQTYZDKMPEU-UHFFFAOYSA-N
9RA

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned