Chemical Components in the PDB

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3T2 : Summary

Code

3T2

One-letter code

X

Molecule name

(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-yl-cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

Formula

C24 H36 O2

Formal charge

0

Molecular weight

356.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
SMILES CACTVS 3.385 CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(C)C

IUPAC InChI

InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+

IUPAC InChI key

FMJPOOLCNCUSEB-QBSSGBIUSA-N
3T2

wwPDB Information

Atom count

62 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-22

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned