Chemical Components in the PDB

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SQU : Summary

Code

SQU

One-letter code

X

Molecule name

2,10,23-TRIMETHYL-TETRACOSANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (10R)-2,10,23-trimethyltetracosane
OpenEye OEToolkits 1.5.0 (10R)-2,10,23-trimethyltetracosane

Formula

C27 H56

Formal charge

0

Molecular weight

380.734 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCCCCCC(C)CCCCCCCCCCCCC(C)C)(C)C
SMILES CACTVS 3.341 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C
Canonical SMILES CACTVS 3.341 CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCCCCCCC[C@@H](C)CCCCCCCC(C)C

IUPAC InChI

InChI=1S/C27H56/c1-25(2)21-17-13-10-8-6-7-9-11-15-19-23-27(5)24-20-16-12-14-18-22-26(3)4/h25-27H,6-24H2,1-5H3/t27-/m1/s1

IUPAC InChI key

ZADHKSJXSZBQFB-HHHXNRCGSA-N
SQU

wwPDB Information

Atom count

83 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned