Chemical Components in the PDB

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ARL : Summary

Code

ARL

One-letter code

X

Molecule name

7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.5.0 (2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methyl-octa-2,4,6-trienoic acid

Formula

C23 H32 O2

Formal charge

0

Molecular weight

340.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C(\C=C\C=C(\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
SMILES CACTVS 3.341 CC(C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)O)C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Canonical SMILES CACTVS 3.341 CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(C)(C)C)C(C)(C)C

IUPAC InChI

InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+

IUPAC InChI key

JMPZTWDLOGTBPM-OUQSKUGOSA-N
ARL

wwPDB Information

Atom count

57 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned